data_bmse000472 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000472 _Entry.Title 17-alpha-hydroxyprogesterone _Entry.Version_type update _Entry.Submission_date 2008-04-18 _Entry.Accession_date 2008-04-18 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-04-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000472 _Entry.BMRB_internal_directory_name 17_alpha_hydroxyprogesterone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000472 2 Mark Anderson E. bmse000472 3 John Markley L. bmse000472 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000472 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000472 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 bmse000472 '1H chemical shifts' 29 bmse000472 '1H chemical shifts' 29 bmse000472 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-04-18 2008-04-18 original BMRB 'Original spectra from MMC' bmse000472 2 . . 2008-06-17 2008-04-18 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000472 3 . . 2008-07-09 2008-04-18 update BMRB 'fixed misplaced 2D coordinates' bmse000472 4 . . 2008-10-21 2008-04-18 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000472 5 . . 2008-10-21 2008-04-18 update BMRB 'Added assembly and entity information' bmse000472 6 . . 2008-10-28 2008-04-18 update BMRB 'added image and structure file paths' bmse000472 7 . . 2008-11-03 2008-04-18 update BMRB 'Altered tag names due to dictionary update' bmse000472 8 . . 2009-06-16 2008-04-18 update BMRB 'Added chem shift refernce to sample loop' bmse000472 9 . . 2009-06-16 2008-04-18 update BMRB 'Corrected indirect ratio for TMS' bmse000472 10 . . 2009-06-18 2008-04-18 update Author 'removed previous assignments, previous spectral peaks' bmse000472 11 . . 2009-06-18 2008-04-18 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000472 12 . . 2009-07-20 2008-04-18 update BMRB 'Updated the InChI string to match PubChem' bmse000472 13 . . 2010-11-11 2008-04-18 update BMRB 'Reset sweep widths to those found in parameter files' bmse000472 14 . . 2011-03-04 2008-04-18 update BMRB 'Fixed peak list ID issue' bmse000472 15 . . 2011-04-04 2008-04-18 update BMRB 'Added Provenance tag to chem_comp' bmse000472 16 . . 2011-04-11 2008-04-18 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000472 17 . . 2011-09-09 2008-04-18 update BMRB 'Brought up to date with latest Dictionary' bmse000472 18 . . 2011-09-21 2008-04-18 update BMRB 'Standardized Experiment_file data paths' bmse000472 19 . . 2011-09-21 2008-04-18 update BMRB 'Added base dir to data file path' bmse000472 20 . . 2011-12-14 2008-04-18 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000472 21 . . 2012-09-13 2008-04-18 update BMRB 'Added PubChem SID 111677743 to database loop' bmse000472 22 . . 2012-10-17 2008-04-18 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000472 23 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000472 24 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000472 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000472 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000472 1 2 T. Barrett T. ? bmse000472 1 3 D. Benson D. A. bmse000472 1 4 S. Bryant S. H. bmse000472 1 5 K. Canese K. ? bmse000472 1 6 V. Chetvenin V. ? bmse000472 1 7 D. Church D. M. bmse000472 1 8 M. DiCuccio M. ? bmse000472 1 9 R. Edgar R. ? bmse000472 1 10 S. Federhen S. ? bmse000472 1 11 L. Geer L. Y. bmse000472 1 12 W. Helmberg W. ? bmse000472 1 13 Y. Kapustin Y. ? bmse000472 1 14 D. Kenton D. L. bmse000472 1 15 O. Khovayko O. ? bmse000472 1 16 D. Lipman D. J. bmse000472 1 17 T. Madden T. L. bmse000472 1 18 D. Maglott D. R. bmse000472 1 19 J. Ostell J. ? bmse000472 1 20 K. Pruitt K. D. bmse000472 1 21 G. Schuler G. D. bmse000472 1 22 L. Schriml L. M. bmse000472 1 23 E. Sequeira E. ? bmse000472 1 24 S. Sherry S. T. bmse000472 1 25 K. Sirotkin K. ? bmse000472 1 26 A. Souvorov A. ? bmse000472 1 27 G. Starchenko G. ? bmse000472 1 28 T. Suzek T. O. bmse000472 1 29 R. Tatusov R. ? bmse000472 1 30 T. Tatusova T. A. bmse000472 1 31 L. Bagner L. ? bmse000472 1 32 E. Yaschenko E. ? bmse000472 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000472 _Assembly.ID 1 _Assembly.Name 17-alpha-hydroxyprogesterone _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 17-alpha-hydroxyprogesterone 1 $17-alpha-hydroxyprogesterone yes native no no bmse000472 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_17-alpha-hydroxyprogesterone _Entity.Sf_category entity _Entity.Sf_framecode 17-alpha-hydroxyprogesterone _Entity.Entry_ID bmse000472 _Entity.ID 1 _Entity.Name 17-alpha-hydroxyprogesterone _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000472 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000472 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $17-alpha-hydroxyprogesterone n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000472 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000472 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $17-alpha-hydroxyprogesterone 'chemical synthesis' bmse000472 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000472 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 17-alpha-hydroxyprogesterone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000472 _Chem_comp.InChI_code InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C21 H30 O3' _Chem_comp.Formula_weight 330.4611 _Chem_comp.Formula_mono_iso_wt_nat 330.2194948293 _Chem_comp.Formula_mono_iso_wt_13C 351.2899464231 _Chem_comp.Formula_mono_iso_wt_15N 330.2194948293 _Chem_comp.Formula_mono_iso_wt_13C_15N 351.2899464231 _Chem_comp.Image_file_name bmse000472.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000472.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Pregn-4-ene-3,20-dione-17-ol synonym bmse000472 1 17alpha-Hydroxyprogesterone synonym bmse000472 1 delta(4)-Pregnene-17alpha-ol-3,20-dione synonym bmse000472 1 Hydroxyprogesterone synonym bmse000472 1 17-Hydroxyprogesterone synonym bmse000472 1 'Idrossiprogesterone [DCIT]' synonym bmse000472 1 17alpha-Hydroxy-progesterone synonym bmse000472 1 Delta4-Pregnen-17alpha-ol-3,20-dione synonym bmse000472 1 'Pregn-4-ene-3,20-dione, 17-hydroxy-' synonym bmse000472 1 Proluton synonym bmse000472 1 Gestageno synonym bmse000472 1 Prodix synonym bmse000472 1 'Gestageno gador' synonym bmse000472 1 17-hydroxypregn-4-ene-3,20-dione synonym bmse000472 1 Setaderm synonym bmse000472 1 4-Pregnen-17a-ol-3,20-dione synonym bmse000472 1 alpha-17Hydroxypregn-4-ene-3,20-dione synonym bmse000472 1 'pregn-4-ene-3,20-dione, 17-hydroxy-' synonym bmse000472 1 17-hydroxyprogesterone synonym bmse000472 1 17-Hydroxypregn-4-ene-3,20-dione synonym bmse000472 1 hydroxyprogesterone synonym bmse000472 1 'Hydroxyprogesteronum [INN-Latin]' synonym bmse000472 1 Oxiprogesteronum synonym bmse000472 1 4-Pregnen-17alpha-ol-3,20-dione synonym bmse000472 1 17ALPHA-HYDROXYPROGESTERONE synonym bmse000472 1 Prodox synonym bmse000472 1 17alpha-Hydroxy-4-pregnene-3,20-dione synonym bmse000472 1 'Hidroxiprogesterona [INN-Spanish]' synonym bmse000472 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 ; INCHI na na bmse000472 1 InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 INCHI ALATIS 3.003 bmse000472 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_NAME bmse000472 1 ; (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000472 1 ; (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000472 1 ; (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_CAS_NAME bmse000472 1 ; (8R,9S,10R,13S,14S,17R)-17-ethanoyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000472 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O bmse000472 1 isomeric CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O bmse000472 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O24 O 8.0319 1.8625 1 bmse000472 1 O22 O 9.0465 2.4920 2 bmse000472 1 O23 O 2.0000 -2.4462 3 bmse000472 1 C20 C 7.3931 0.6062 4 bmse000472 1 C18 C 7.3931 -0.3938 5 bmse000472 1 C16 C 6.5271 -0.8938 6 bmse000472 1 C17 C 5.6610 -0.3938 7 bmse000472 1 C21 C 8.3393 0.9109 8 bmse000472 1 C19 C 4.7510 -0.9007 9 bmse000472 1 C10 C 6.5271 1.1062 10 bmse000472 1 C7 C 5.6610 0.6062 11 bmse000472 1 C8 C 8.3393 -0.6986 12 bmse000472 1 C11 C 8.9229 0.1062 13 bmse000472 1 C5 C 6.5431 -1.9353 14 bmse000472 1 C3 C 7.3931 1.6062 15 bmse000472 1 C14 C 4.7430 -1.9423 16 bmse000472 1 C4 C 5.6451 -2.4631 17 bmse000472 1 C9 C 3.8242 -0.3366 18 bmse000472 1 C2 C 4.7587 0.0993 19 bmse000472 1 C13 C 9.1493 1.4973 20 bmse000472 1 C6 C 2.8763 -0.8645 21 bmse000472 1 C12 C 3.8076 -2.4920 22 bmse000472 1 C15 C 2.8679 -1.9495 23 bmse000472 1 C1 C 10.0622 1.0890 24 bmse000472 1 H53 H 7.4777 -1.1893 25 bmse000472 1 H51 H 7.2229 -1.2885 26 bmse000472 1 H52 H 6.3539 0.0062 27 bmse000472 1 H46 H 6.1285 1.5811 28 bmse000472 1 H47 H 6.9256 1.5811 29 bmse000472 1 H40 H 5.0505 0.4985 30 bmse000472 1 H41 H 5.4490 1.1888 31 bmse000472 1 H42 H 8.0883 -1.2655 32 bmse000472 1 H43 H 8.8767 -1.0078 33 bmse000472 1 H48 H 9.3838 -0.3086 34 bmse000472 1 H49 H 9.3838 0.5209 35 bmse000472 1 H36 H 7.1523 -1.8198 36 bmse000472 1 H37 H 6.7611 -2.5157 37 bmse000472 1 H31 H 6.7731 1.6062 38 bmse000472 1 H33 H 7.3931 2.2262 39 bmse000472 1 H32 H 8.0131 1.6062 40 bmse000472 1 H34 H 6.0460 -2.9360 41 bmse000472 1 H35 H 5.2478 -2.9391 42 bmse000472 1 H44 H 3.4343 0.1455 43 bmse000472 1 H45 H 4.2324 0.1301 44 bmse000472 1 H28 H 4.1388 0.1041 45 bmse000472 1 H30 H 4.7635 0.7193 46 bmse000472 1 H29 H 5.3787 0.0945 47 bmse000472 1 H54 H 8.4476 2.3225 48 bmse000472 1 H38 H 2.6718 -0.2792 49 bmse000472 1 H39 H 2.2647 -0.9659 50 bmse000472 1 H50 H 3.8100 -3.1120 51 bmse000472 1 H26 H 10.3153 1.6549 52 bmse000472 1 H25 H 10.6281 0.8358 53 bmse000472 1 H27 H 9.8090 0.5230 54 bmse000472 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O24 O1 BMRB bmse000472 1 O22 O2 BMRB bmse000472 1 O23 O3 BMRB bmse000472 1 C20 C4 BMRB bmse000472 1 C18 C5 BMRB bmse000472 1 C16 C6 BMRB bmse000472 1 C17 C7 BMRB bmse000472 1 C21 C8 BMRB bmse000472 1 C19 C9 BMRB bmse000472 1 C10 C10 BMRB bmse000472 1 C7 C11 BMRB bmse000472 1 C8 C12 BMRB bmse000472 1 C11 C13 BMRB bmse000472 1 C5 C14 BMRB bmse000472 1 C3 C15 BMRB bmse000472 1 C14 C16 BMRB bmse000472 1 C4 C17 BMRB bmse000472 1 C9 C18 BMRB bmse000472 1 C2 C19 BMRB bmse000472 1 C13 C20 BMRB bmse000472 1 C6 C21 BMRB bmse000472 1 C12 C22 BMRB bmse000472 1 C15 C23 BMRB bmse000472 1 C1 C24 BMRB bmse000472 1 H53 H25 BMRB bmse000472 1 H51 H26 BMRB bmse000472 1 H52 H27 BMRB bmse000472 1 H46 H28 BMRB bmse000472 1 H47 H29 BMRB bmse000472 1 H40 H30 BMRB bmse000472 1 H41 H31 BMRB bmse000472 1 H42 H32 BMRB bmse000472 1 H43 H33 BMRB bmse000472 1 H48 H34 BMRB bmse000472 1 H49 H35 BMRB bmse000472 1 H36 H36 BMRB bmse000472 1 H37 H37 BMRB bmse000472 1 H31 H38 BMRB bmse000472 1 H33 H39 BMRB bmse000472 1 H32 H40 BMRB bmse000472 1 H34 H41 BMRB bmse000472 1 H35 H42 BMRB bmse000472 1 H44 H43 BMRB bmse000472 1 H45 H44 BMRB bmse000472 1 H28 H45 BMRB bmse000472 1 H30 H46 BMRB bmse000472 1 H29 H47 BMRB bmse000472 1 H54 H48 BMRB bmse000472 1 H38 H49 BMRB bmse000472 1 H39 H50 BMRB bmse000472 1 H50 H51 BMRB bmse000472 1 H26 H52 BMRB bmse000472 1 H25 H53 BMRB bmse000472 1 H27 H54 BMRB bmse000472 1 O24 O24 ALATIS bmse000472 1 O22 O22 ALATIS bmse000472 1 O23 O23 ALATIS bmse000472 1 C20 C20 ALATIS bmse000472 1 C18 C18 ALATIS bmse000472 1 C16 C16 ALATIS bmse000472 1 C17 C17 ALATIS bmse000472 1 C21 C21 ALATIS bmse000472 1 C19 C19 ALATIS bmse000472 1 C10 C10 ALATIS bmse000472 1 C7 C7 ALATIS bmse000472 1 C8 C8 ALATIS bmse000472 1 C11 C11 ALATIS bmse000472 1 C5 C5 ALATIS bmse000472 1 C3 C3 ALATIS bmse000472 1 C14 C14 ALATIS bmse000472 1 C4 C4 ALATIS bmse000472 1 C9 C9 ALATIS bmse000472 1 C2 C2 ALATIS bmse000472 1 C13 C13 ALATIS bmse000472 1 C6 C6 ALATIS bmse000472 1 C12 C12 ALATIS bmse000472 1 C15 C15 ALATIS bmse000472 1 C1 C1 ALATIS bmse000472 1 H53 H53 ALATIS bmse000472 1 H51 H51 ALATIS bmse000472 1 H52 H52 ALATIS bmse000472 1 H46 H46 ALATIS bmse000472 1 H47 H47 ALATIS bmse000472 1 H40 H40 ALATIS bmse000472 1 H41 H41 ALATIS bmse000472 1 H42 H42 ALATIS bmse000472 1 H43 H43 ALATIS bmse000472 1 H48 H48 ALATIS bmse000472 1 H49 H49 ALATIS bmse000472 1 H36 H36 ALATIS bmse000472 1 H37 H37 ALATIS bmse000472 1 H31 H31 ALATIS bmse000472 1 H33 H33 ALATIS bmse000472 1 H32 H32 ALATIS bmse000472 1 H34 H34 ALATIS bmse000472 1 H35 H35 ALATIS bmse000472 1 H44 H44 ALATIS bmse000472 1 H45 H45 ALATIS bmse000472 1 H28 H28 ALATIS bmse000472 1 H30 H30 ALATIS bmse000472 1 H29 H29 ALATIS bmse000472 1 H54 H54 ALATIS bmse000472 1 H38 H38 ALATIS bmse000472 1 H39 H39 ALATIS bmse000472 1 H50 H50 ALATIS bmse000472 1 H26 H26 ALATIS bmse000472 1 H25 H25 ALATIS bmse000472 1 H27 H27 ALATIS bmse000472 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C21 O24 bmse000472 1 2 covalent SING O24 H54 bmse000472 1 3 covalent DOUB O22 C13 bmse000472 1 4 covalent DOUB O23 C15 bmse000472 1 5 covalent SING C20 C18 bmse000472 1 6 covalent SING C20 C21 bmse000472 1 7 covalent SING C20 C10 bmse000472 1 8 covalent SING C20 C3 bmse000472 1 9 covalent SING C18 C16 bmse000472 1 10 covalent SING C18 C8 bmse000472 1 11 covalent SING C18 H53 bmse000472 1 12 covalent SING C16 C17 bmse000472 1 13 covalent SING C16 C5 bmse000472 1 14 covalent SING C16 H51 bmse000472 1 15 covalent SING C17 C19 bmse000472 1 16 covalent SING C17 C7 bmse000472 1 17 covalent SING C17 H52 bmse000472 1 18 covalent SING C21 C11 bmse000472 1 19 covalent SING C21 C13 bmse000472 1 20 covalent SING C19 C14 bmse000472 1 21 covalent SING C19 C9 bmse000472 1 22 covalent SING C19 C2 bmse000472 1 23 covalent SING C10 C7 bmse000472 1 24 covalent SING C10 H46 bmse000472 1 25 covalent SING C10 H47 bmse000472 1 26 covalent SING C7 H40 bmse000472 1 27 covalent SING C7 H41 bmse000472 1 28 covalent SING C8 C11 bmse000472 1 29 covalent SING C8 H42 bmse000472 1 30 covalent SING C8 H43 bmse000472 1 31 covalent SING C11 H48 bmse000472 1 32 covalent SING C11 H49 bmse000472 1 33 covalent SING C5 C4 bmse000472 1 34 covalent SING C5 H36 bmse000472 1 35 covalent SING C5 H37 bmse000472 1 36 covalent SING C3 H31 bmse000472 1 37 covalent SING C3 H33 bmse000472 1 38 covalent SING C3 H32 bmse000472 1 39 covalent SING C14 C4 bmse000472 1 40 covalent DOUB C14 C12 bmse000472 1 41 covalent SING C4 H34 bmse000472 1 42 covalent SING C4 H35 bmse000472 1 43 covalent SING C9 C6 bmse000472 1 44 covalent SING C9 H44 bmse000472 1 45 covalent SING C9 H45 bmse000472 1 46 covalent SING C2 H28 bmse000472 1 47 covalent SING C2 H30 bmse000472 1 48 covalent SING C2 H29 bmse000472 1 49 covalent SING C13 C1 bmse000472 1 50 covalent SING C6 C15 bmse000472 1 51 covalent SING C6 H38 bmse000472 1 52 covalent SING C6 H39 bmse000472 1 53 covalent SING C12 C15 bmse000472 1 54 covalent SING C12 H50 bmse000472 1 55 covalent SING C1 H26 bmse000472 1 56 covalent SING C1 H25 bmse000472 1 57 covalent SING C1 H27 bmse000472 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111677743 sid 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no PubChem 6238 cid 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no PubChem 841444 sid 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no PubChem 47870805 sid 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no PubChem 17405127 sid 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no PubChem 12159203 sid 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no PubChem 4403 sid 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no PubChem 8145720 sid 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no PubChem 149160 sid 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no PubChem 24278469 sid 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no PubChem 29225234 sid 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no 'CAS Registry' 68-96-2 'registry number' 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no Sigma-Aldrich H5752_SIGMA ? 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no ChEBI CHEBI:17252 ? 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no ChemBank Lopac0_000565 ? 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no 'Emory University Molecular Libraries Screening Center' EU-0100565 ? 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no HSDB 3343 ? 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no ZINC ZINC03875457 ? 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no ChemIDplus 000068962 ? 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no ChemSpider 6002 ? 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no BIND 746 ? 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no EINECS 200-699-4 ? 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no KEGG C01176 'compound ID' 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 no 'Beilstein Handbook Reference' 4-08-00-02189 ? 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 yes MMCD cq_00806 ? 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 yes MDL MFCD00003659 ? 17-alpha-hydroxyprogesterone 'matching entry' bmse000472 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000472 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000472 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 17-alpha-hydroxyprogesterone 'natural abundance' 1 $17-alpha-hydroxyprogesterone Solute Saturated 1 Sigma 17-alpha-hydroxyprogesterone n/a bmse000472 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000472 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000472 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000472 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH N/A pH bmse000472 1 temperature 298 K bmse000472 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000472 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000472 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000472 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000472 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000472 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000472 2 Processing bmse000472 2 'Data analysis' bmse000472 2 'Peak picking' bmse000472 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000472 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000472 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000472 3 'Peak picking' bmse000472 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000472 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000472 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000472 4 'Peak picking' bmse000472 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000472 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000472 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000472 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000472 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000472 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000472 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000472 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000472 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000472 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000472 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000472 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000472 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000472 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000472 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000472 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000472 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000472 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000472 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000472 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000472 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000472 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000472 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000472 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000472 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000472 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000472 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000472 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000472 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 0.251450200 bmse000472 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000472 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000472 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000472 1 3 '1D 13C' 1 $sample_1 bmse000472 1 4 '1D DEPT90' 1 $sample_1 bmse000472 1 5 '1D DEPT135' 1 $sample_1 bmse000472 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000472 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000472 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000472 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000472 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C20 C 13 48.11 1 C4 bmse000472 1 2 1 1 1 C18 C 13 49.984 1 C5 bmse000472 1 3 1 1 1 C16 C 13 35.482 1 C6 bmse000472 1 4 1 1 1 C17 C 13 53.317 1 C7 bmse000472 1 5 1 1 1 C21 C 13 89.838 1 C8 bmse000472 1 6 1 1 1 C19 C 13 38.581 1 C9 bmse000472 1 7 1 1 1 C10 C 13 30.085 1 C10 bmse000472 1 8 1 1 1 C7 C 13 20.516 1 C11 bmse000472 1 9 1 1 1 C8 C 13 35.703 4 C12 bmse000472 1 10 1 1 1 C11 C 13 33.929 4 C13 bmse000472 1 11 1 1 1 C5 C 13 33.488 4 C14 bmse000472 1 12 1 1 1 C3 C 13 15.393 1 C15 bmse000472 1 13 1 1 1 C14 C 13 171.147 1 C16 bmse000472 1 14 1 1 1 C4 C 13 32.835 4 C17 bmse000472 1 15 1 1 1 C9 C 13 32.011 4 C18 bmse000472 1 16 1 1 1 C2 C 13 17.407 1 C19 bmse000472 1 17 1 1 1 C13 C 13 211.636 1 C20 bmse000472 1 18 1 1 1 C6 C 13 23.921 4 C21 bmse000472 1 19 1 1 1 C12 C 13 123.922 1 C22 bmse000472 1 20 1 1 1 C15 C 13 199.604 1 C23 bmse000472 1 21 1 1 1 C1 C 13 27.859 1 C24 bmse000472 1 22 1 1 1 H53 H 1 1.693 4 H25 bmse000472 1 23 1 1 1 H51 H 1 2.276 ? H26 bmse000472 1 24 1 1 1 H52 H 1 0.983 1 H27 bmse000472 1 25 1 1 1 H46 H 1 2.984 4 H28 bmse000472 1 26 1 1 1 H47 H 1 2.692 4 H29 bmse000472 1 27 1 1 1 H40 H 1 2.361 4 H30 bmse000472 1 28 1 1 1 H41 H 1 2.031 4 H31 bmse000472 1 29 1 1 1 H42 H 1 1.693 4 H32 bmse000472 1 30 1 1 1 H43 H 1 1.389 4 H33 bmse000472 1 31 1 1 1 H48 H 1 1.104 4 H34 bmse000472 1 32 1 1 1 H49 H 1 2.984 4 H35 bmse000472 1 33 1 1 1 H36 H 1 2.692 4 H36 bmse000472 1 34 1 1 1 H37 H 1 2.361 4 H37 bmse000472 1 35 1 1 1 H31 H 1 0.753 1 H38 bmse000472 1 36 1 1 1 H33 H 1 0.753 1 H39 bmse000472 1 37 1 1 1 H32 H 1 0.753 1 H40 bmse000472 1 38 1 1 1 H34 H 1 2.031 4 H41 bmse000472 1 39 1 1 1 H35 H 1 1.693 4 H42 bmse000472 1 40 1 1 1 H44 H 1 1.389 4 H43 bmse000472 1 41 1 1 1 H45 H 1 1.104 4 H44 bmse000472 1 42 1 1 1 H28 H 1 1.191 1 H45 bmse000472 1 43 1 1 1 H30 H 1 1.191 1 H46 bmse000472 1 44 1 1 1 H29 H 1 1.191 1 H47 bmse000472 1 45 1 1 1 H38 H 1 2.984 4 H49 bmse000472 1 46 1 1 1 H39 H 1 2.692 4 H50 bmse000472 1 47 1 1 1 H50 H 1 5.734 1 H51 bmse000472 1 48 1 1 1 H26 H 1 2.276 1 H52 bmse000472 1 49 1 1 1 H25 H 1 2.276 1 H53 bmse000472 1 50 1 1 1 H27 H 1 2.276 1 H54 bmse000472 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 9 bmse000472 1 1 10 bmse000472 1 1 11 bmse000472 1 1 14 bmse000472 1 1 15 bmse000472 1 1 18 bmse000472 1 2 23 bmse000472 1 3 25 bmse000472 1 3 26 bmse000472 1 3 27 bmse000472 1 3 28 bmse000472 1 3 29 bmse000472 1 3 30 bmse000472 1 3 31 bmse000472 1 3 32 bmse000472 1 3 33 bmse000472 1 3 34 bmse000472 1 3 38 bmse000472 1 3 39 bmse000472 1 3 40 bmse000472 1 3 41 bmse000472 1 3 45 bmse000472 1 3 46 bmse000472 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000472 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000472 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000472 1 4 $software_4 bmse000472 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000472 1 2 bmse000472 1 3 bmse000472 1 4 bmse000472 1 5 bmse000472 1 6 bmse000472 1 7 bmse000472 1 8 bmse000472 1 9 bmse000472 1 10 bmse000472 1 11 bmse000472 1 12 bmse000472 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000472 1 2 1 integration bmse000472 1 3 1 integration bmse000472 1 4 3.5 integration bmse000472 1 5 3 integration bmse000472 1 6 1 integration bmse000472 1 7 8 integration bmse000472 1 8 3 integration bmse000472 1 9 3 integration bmse000472 1 10 1 integration bmse000472 1 11 1 integration bmse000472 1 12 3 integration bmse000472 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.734 s bmse000472 1 2 1 2.984 s bmse000472 1 3 1 2.692 m bmse000472 1 4 1 2.361 m bmse000472 1 5 1 2.276 s bmse000472 1 6 1 2.031 m bmse000472 1 7 1 1.693 m bmse000472 1 8 1 1.389 m bmse000472 1 9 1 1.191 s bmse000472 1 10 1 1.104 m bmse000472 1 11 1 0.983 m bmse000472 1 12 1 0.753 s bmse000472 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.734 1 1 1 H50 bmse000472 1 2 1 2.984 1 1 1 H52 bmse000472 1 2 1 2.984 1 1 1 H46 bmse000472 1 2 1 2.984 1 1 1 H47 bmse000472 1 2 1 2.984 1 1 1 H40 bmse000472 1 2 1 2.984 1 1 1 H41 bmse000472 1 2 1 2.984 1 1 1 H42 bmse000472 1 2 1 2.984 1 1 1 H43 bmse000472 1 2 1 2.984 1 1 1 H48 bmse000472 1 2 1 2.984 1 1 1 H49 bmse000472 1 2 1 2.984 1 1 1 H36 bmse000472 1 2 1 2.984 1 1 1 H37 bmse000472 1 2 1 2.984 1 1 1 H34 bmse000472 1 2 1 2.984 1 1 1 H35 bmse000472 1 2 1 2.984 1 1 1 H44 bmse000472 1 2 1 2.984 1 1 1 H45 bmse000472 1 2 1 2.984 1 1 1 H38 bmse000472 1 2 1 2.984 1 1 1 H39 bmse000472 1 3 1 2.692 1 1 1 H52 bmse000472 1 3 1 2.692 1 1 1 H46 bmse000472 1 3 1 2.692 1 1 1 H47 bmse000472 1 3 1 2.692 1 1 1 H40 bmse000472 1 3 1 2.692 1 1 1 H41 bmse000472 1 3 1 2.692 1 1 1 H42 bmse000472 1 3 1 2.692 1 1 1 H43 bmse000472 1 3 1 2.692 1 1 1 H48 bmse000472 1 3 1 2.692 1 1 1 H49 bmse000472 1 3 1 2.692 1 1 1 H36 bmse000472 1 3 1 2.692 1 1 1 H37 bmse000472 1 3 1 2.692 1 1 1 H34 bmse000472 1 3 1 2.692 1 1 1 H35 bmse000472 1 3 1 2.692 1 1 1 H44 bmse000472 1 3 1 2.692 1 1 1 H45 bmse000472 1 3 1 2.692 1 1 1 H38 bmse000472 1 3 1 2.692 1 1 1 H39 bmse000472 1 4 1 2.361 1 1 1 H52 bmse000472 1 4 1 2.361 1 1 1 H46 bmse000472 1 4 1 2.361 1 1 1 H47 bmse000472 1 4 1 2.361 1 1 1 H40 bmse000472 1 4 1 2.361 1 1 1 H41 bmse000472 1 4 1 2.361 1 1 1 H42 bmse000472 1 4 1 2.361 1 1 1 H43 bmse000472 1 4 1 2.361 1 1 1 H48 bmse000472 1 4 1 2.361 1 1 1 H49 bmse000472 1 4 1 2.361 1 1 1 H36 bmse000472 1 4 1 2.361 1 1 1 H37 bmse000472 1 4 1 2.361 1 1 1 H34 bmse000472 1 4 1 2.361 1 1 1 H35 bmse000472 1 4 1 2.361 1 1 1 H44 bmse000472 1 4 1 2.361 1 1 1 H45 bmse000472 1 4 1 2.361 1 1 1 H38 bmse000472 1 4 1 2.361 1 1 1 H39 bmse000472 1 5 1 2.276 1 1 1 H26 bmse000472 1 5 1 2.276 1 1 1 H25 bmse000472 1 5 1 2.276 1 1 1 H27 bmse000472 1 6 1 2.031 1 1 1 H52 bmse000472 1 6 1 2.031 1 1 1 H46 bmse000472 1 6 1 2.031 1 1 1 H47 bmse000472 1 6 1 2.031 1 1 1 H40 bmse000472 1 6 1 2.031 1 1 1 H41 bmse000472 1 6 1 2.031 1 1 1 H42 bmse000472 1 6 1 2.031 1 1 1 H43 bmse000472 1 6 1 2.031 1 1 1 H48 bmse000472 1 6 1 2.031 1 1 1 H49 bmse000472 1 6 1 2.031 1 1 1 H36 bmse000472 1 6 1 2.031 1 1 1 H37 bmse000472 1 6 1 2.031 1 1 1 H34 bmse000472 1 6 1 2.031 1 1 1 H35 bmse000472 1 6 1 2.031 1 1 1 H44 bmse000472 1 6 1 2.031 1 1 1 H45 bmse000472 1 6 1 2.031 1 1 1 H38 bmse000472 1 6 1 2.031 1 1 1 H39 bmse000472 1 7 1 1.693 1 1 1 H52 bmse000472 1 7 1 1.693 1 1 1 H46 bmse000472 1 7 1 1.693 1 1 1 H47 bmse000472 1 7 1 1.693 1 1 1 H40 bmse000472 1 7 1 1.693 1 1 1 H41 bmse000472 1 7 1 1.693 1 1 1 H42 bmse000472 1 7 1 1.693 1 1 1 H43 bmse000472 1 7 1 1.693 1 1 1 H48 bmse000472 1 7 1 1.693 1 1 1 H49 bmse000472 1 7 1 1.693 1 1 1 H36 bmse000472 1 7 1 1.693 1 1 1 H37 bmse000472 1 7 1 1.693 1 1 1 H34 bmse000472 1 7 1 1.693 1 1 1 H35 bmse000472 1 7 1 1.693 1 1 1 H44 bmse000472 1 7 1 1.693 1 1 1 H45 bmse000472 1 7 1 1.693 1 1 1 H38 bmse000472 1 7 1 1.693 1 1 1 H39 bmse000472 1 7 1 1.693 1 1 1 H51 bmse000472 1 8 1 1.389 1 1 1 H52 bmse000472 1 8 1 1.389 1 1 1 H46 bmse000472 1 8 1 1.389 1 1 1 H47 bmse000472 1 8 1 1.389 1 1 1 H40 bmse000472 1 8 1 1.389 1 1 1 H41 bmse000472 1 8 1 1.389 1 1 1 H42 bmse000472 1 8 1 1.389 1 1 1 H43 bmse000472 1 8 1 1.389 1 1 1 H48 bmse000472 1 8 1 1.389 1 1 1 H49 bmse000472 1 8 1 1.389 1 1 1 H36 bmse000472 1 8 1 1.389 1 1 1 H37 bmse000472 1 8 1 1.389 1 1 1 H34 bmse000472 1 8 1 1.389 1 1 1 H35 bmse000472 1 8 1 1.389 1 1 1 H44 bmse000472 1 8 1 1.389 1 1 1 H45 bmse000472 1 8 1 1.389 1 1 1 H38 bmse000472 1 8 1 1.389 1 1 1 H39 bmse000472 1 9 1 1.191 1 1 1 H28 bmse000472 1 9 1 1.191 1 1 1 H30 bmse000472 1 9 1 1.191 1 1 1 H29 bmse000472 1 10 1 1.104 1 1 1 H52 bmse000472 1 10 1 1.104 1 1 1 H46 bmse000472 1 10 1 1.104 1 1 1 H47 bmse000472 1 10 1 1.104 1 1 1 H40 bmse000472 1 10 1 1.104 1 1 1 H41 bmse000472 1 10 1 1.104 1 1 1 H42 bmse000472 1 10 1 1.104 1 1 1 H43 bmse000472 1 10 1 1.104 1 1 1 H48 bmse000472 1 10 1 1.104 1 1 1 H49 bmse000472 1 10 1 1.104 1 1 1 H36 bmse000472 1 10 1 1.104 1 1 1 H37 bmse000472 1 10 1 1.104 1 1 1 H34 bmse000472 1 10 1 1.104 1 1 1 H35 bmse000472 1 10 1 1.104 1 1 1 H44 bmse000472 1 10 1 1.104 1 1 1 H45 bmse000472 1 10 1 1.104 1 1 1 H38 bmse000472 1 10 1 1.104 1 1 1 H39 bmse000472 1 11 1 0.983 1 1 1 H52 bmse000472 1 12 1 0.753 1 1 1 H31 bmse000472 1 12 1 0.753 1 1 1 H33 bmse000472 1 12 1 0.753 1 1 1 H32 bmse000472 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000472 1 2 bmse000472 1 3 bmse000472 1 4 bmse000472 1 5 bmse000472 1 6 bmse000472 1 7 bmse000472 1 8 bmse000472 1 9 bmse000472 1 10 bmse000472 1 11 bmse000472 1 12 bmse000472 1 13 bmse000472 1 14 bmse000472 1 15 bmse000472 1 16 bmse000472 1 17 bmse000472 1 18 bmse000472 1 19 bmse000472 1 20 bmse000472 1 21 bmse000472 1 22 bmse000472 1 23 bmse000472 1 24 bmse000472 1 25 bmse000472 1 26 bmse000472 1 27 bmse000472 1 28 bmse000472 1 29 bmse000472 1 30 bmse000472 1 31 bmse000472 1 32 bmse000472 1 33 bmse000472 1 34 bmse000472 1 35 bmse000472 1 36 bmse000472 1 37 bmse000472 1 38 bmse000472 1 39 bmse000472 1 40 bmse000472 1 41 bmse000472 1 42 bmse000472 1 43 bmse000472 1 44 bmse000472 1 45 bmse000472 1 46 bmse000472 1 47 bmse000472 1 48 bmse000472 1 49 bmse000472 1 50 bmse000472 1 51 bmse000472 1 52 bmse000472 1 53 bmse000472 1 54 bmse000472 1 55 bmse000472 1 56 bmse000472 1 57 bmse000472 1 58 bmse000472 1 59 bmse000472 1 60 bmse000472 1 61 bmse000472 1 62 bmse000472 1 63 bmse000472 1 64 bmse000472 1 65 bmse000472 1 66 bmse000472 1 67 bmse000472 1 68 bmse000472 1 69 bmse000472 1 70 bmse000472 1 71 bmse000472 1 72 bmse000472 1 73 bmse000472 1 74 bmse000472 1 75 bmse000472 1 76 bmse000472 1 77 bmse000472 1 78 bmse000472 1 79 bmse000472 1 80 bmse000472 1 81 bmse000472 1 82 bmse000472 1 83 bmse000472 1 84 bmse000472 1 85 bmse000472 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 17.557 Height bmse000472 1 2 26.718 Height bmse000472 1 3 3.677 Height bmse000472 1 4 3.906 Height bmse000472 1 5 4.762 Height bmse000472 1 6 7.599 Height bmse000472 1 7 4.876 Height bmse000472 1 8 4.404 Height bmse000472 1 9 4.132 Height bmse000472 1 10 2.302 Height bmse000472 1 11 2.832 Height bmse000472 1 12 7.086 Height bmse000472 1 13 9.931 Height bmse000472 1 14 9.053 Height bmse000472 1 15 9.625 Height bmse000472 1 16 8.101 Height bmse000472 1 17 9.514 Height bmse000472 1 18 7.200 Height bmse000472 1 19 3.312 Height bmse000472 1 20 4.106 Height bmse000472 1 21 8.531 Height bmse000472 1 22 7.245 Height bmse000472 1 23 101.661 Height bmse000472 1 24 3.565 Height bmse000472 1 25 4.144 Height bmse000472 1 26 5.616 Height bmse000472 1 27 4.793 Height bmse000472 1 28 5.850 Height bmse000472 1 29 6.919 Height bmse000472 1 30 4.978 Height bmse000472 1 31 5.159 Height bmse000472 1 32 4.580 Height bmse000472 1 33 4.284 Height bmse000472 1 34 6.708 Height bmse000472 1 35 7.604 Height bmse000472 1 36 12.107 Height bmse000472 1 37 5.388 Height bmse000472 1 38 4.576 Height bmse000472 1 39 6.067 Height bmse000472 1 40 3.624 Height bmse000472 1 41 3.388 Height bmse000472 1 42 5.937 Height bmse000472 1 43 4.180 Height bmse000472 1 44 11.019 Height bmse000472 1 45 11.001 Height bmse000472 1 46 14.555 Height bmse000472 1 47 8.791 Height bmse000472 1 48 12.536 Height bmse000472 1 49 4.153 Height bmse000472 1 50 4.684 Height bmse000472 1 51 5.044 Height bmse000472 1 52 5.726 Height bmse000472 1 53 6.893 Height bmse000472 1 54 9.275 Height bmse000472 1 55 10.172 Height bmse000472 1 56 9.755 Height bmse000472 1 57 11.280 Height bmse000472 1 58 12.986 Height bmse000472 1 59 6.953 Height bmse000472 1 60 5.954 Height bmse000472 1 61 5.102 Height bmse000472 1 62 6.228 Height bmse000472 1 63 9.790 Height bmse000472 1 64 7.528 Height bmse000472 1 65 18.054 Height bmse000472 1 66 7.852 Height bmse000472 1 67 6.440 Height bmse000472 1 68 7.029 Height bmse000472 1 69 7.428 Height bmse000472 1 70 6.264 Height bmse000472 1 71 5.283 Height bmse000472 1 72 2.398 Height bmse000472 1 73 1.964 Height bmse000472 1 74 89.935 Height bmse000472 1 75 2.941 Height bmse000472 1 76 2.902 Height bmse000472 1 77 5.158 Height bmse000472 1 78 5.044 Height bmse000472 1 79 4.751 Height bmse000472 1 80 4.769 Height bmse000472 1 81 3.760 Height bmse000472 1 82 4.066 Height bmse000472 1 83 6.213 Height bmse000472 1 84 6.376 Height bmse000472 1 85 87.681 Height bmse000472 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.734 bmse000472 1 2 1 2.984 bmse000472 1 3 1 2.721 bmse000472 1 4 1 2.716 bmse000472 1 5 1 2.698 bmse000472 1 6 1 2.692 bmse000472 1 7 1 2.686 bmse000472 1 8 1 2.668 bmse000472 1 9 1 2.663 bmse000472 1 10 1 2.457 bmse000472 1 11 1 2.448 bmse000472 1 12 1 2.425 bmse000472 1 13 1 2.413 bmse000472 1 14 1 2.396 bmse000472 1 15 1 2.385 bmse000472 1 16 1 2.369 bmse000472 1 17 1 2.360 bmse000472 1 18 1 2.352 bmse000472 1 19 1 2.334 bmse000472 1 20 1 2.327 bmse000472 1 21 1 2.303 bmse000472 1 22 1 2.297 bmse000472 1 23 1 2.276 bmse000472 1 24 1 2.234 bmse000472 1 25 1 2.054 bmse000472 1 26 1 2.047 bmse000472 1 27 1 2.038 bmse000472 1 28 1 2.027 bmse000472 1 29 1 2.021 bmse000472 1 30 1 2.011 bmse000472 1 31 1 1.887 bmse000472 1 32 1 1.882 bmse000472 1 33 1 1.873 bmse000472 1 34 1 1.865 bmse000472 1 35 1 1.861 bmse000472 1 36 1 1.851 bmse000472 1 37 1 1.842 bmse000472 1 38 1 1.831 bmse000472 1 39 1 1.826 bmse000472 1 40 1 1.807 bmse000472 1 41 1 1.802 bmse000472 1 42 1 1.771 bmse000472 1 43 1 1.764 bmse000472 1 44 1 1.747 bmse000472 1 45 1 1.743 bmse000472 1 46 1 1.735 bmse000472 1 47 1 1.726 bmse000472 1 48 1 1.712 bmse000472 1 49 1 1.686 bmse000472 1 50 1 1.675 bmse000472 1 51 1 1.665 bmse000472 1 52 1 1.657 bmse000472 1 53 1 1.644 bmse000472 1 54 1 1.636 bmse000472 1 55 1 1.627 bmse000472 1 56 1 1.621 bmse000472 1 57 1 1.615 bmse000472 1 58 1 1.597 bmse000472 1 59 1 1.585 bmse000472 1 60 1 1.578 bmse000472 1 61 1 1.566 bmse000472 1 62 1 1.456 bmse000472 1 63 1 1.448 bmse000472 1 64 1 1.444 bmse000472 1 65 1 1.425 bmse000472 1 66 1 1.404 bmse000472 1 67 1 1.395 bmse000472 1 68 1 1.382 bmse000472 1 69 1 1.370 bmse000472 1 70 1 1.359 bmse000472 1 71 1 1.346 bmse000472 1 72 1 1.335 bmse000472 1 73 1 1.323 bmse000472 1 74 1 1.191 bmse000472 1 75 1 1.154 bmse000472 1 76 1 1.145 bmse000472 1 77 1 1.128 bmse000472 1 78 1 1.121 bmse000472 1 79 1 1.103 bmse000472 1 80 1 1.096 bmse000472 1 81 1 1.009 bmse000472 1 82 1 1.000 bmse000472 1 83 1 0.985 bmse000472 1 84 1 0.978 bmse000472 1 85 1 0.753 bmse000472 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000472 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 30303.0303030303 bmse000472 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000472 2 4 $software_4 bmse000472 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000472 2 2 bmse000472 2 3 bmse000472 2 4 bmse000472 2 5 bmse000472 2 6 bmse000472 2 7 bmse000472 2 8 bmse000472 2 9 bmse000472 2 10 bmse000472 2 11 bmse000472 2 12 bmse000472 2 13 bmse000472 2 14 bmse000472 2 15 bmse000472 2 16 bmse000472 2 17 bmse000472 2 18 bmse000472 2 19 bmse000472 2 20 bmse000472 2 21 bmse000472 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 211.636 bmse000472 2 2 1 199.604 bmse000472 2 3 1 171.147 bmse000472 2 4 1 123.922 bmse000472 2 5 1 89.838 bmse000472 2 6 1 53.317 bmse000472 2 7 1 49.984 bmse000472 2 8 1 48.11 bmse000472 2 9 1 38.581 bmse000472 2 10 1 35.703 bmse000472 2 11 1 35.482 bmse000472 2 12 1 33.929 bmse000472 2 13 1 33.488 bmse000472 2 14 1 32.835 bmse000472 2 15 1 32.011 bmse000472 2 16 1 30.085 bmse000472 2 17 1 27.859 bmse000472 2 18 1 23.921 bmse000472 2 19 1 20.516 bmse000472 2 20 1 17.407 bmse000472 2 21 1 15.393 bmse000472 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 211.636 1 1 1 C13 bmse000472 2 2 1 199.604 1 1 1 C15 bmse000472 2 3 1 171.147 1 1 1 C14 bmse000472 2 4 1 123.922 1 1 1 C12 bmse000472 2 5 1 89.838 1 1 1 C21 bmse000472 2 6 1 53.317 1 1 1 C17 bmse000472 2 7 1 49.984 1 1 1 C18 bmse000472 2 8 1 48.11 1 1 1 C20 bmse000472 2 9 1 38.581 1 1 1 C19 bmse000472 2 10 1 35.703 1 1 1 C8 bmse000472 2 10 1 35.703 1 1 1 C11 bmse000472 2 10 1 35.703 1 1 1 C5 bmse000472 2 10 1 35.703 1 1 1 C4 bmse000472 2 10 1 35.703 1 1 1 C9 bmse000472 2 10 1 35.703 1 1 1 C6 bmse000472 2 11 1 35.482 1 1 1 C16 bmse000472 2 12 1 33.929 1 1 1 C8 bmse000472 2 12 1 33.929 1 1 1 C11 bmse000472 2 12 1 33.929 1 1 1 C5 bmse000472 2 12 1 33.929 1 1 1 C4 bmse000472 2 12 1 33.929 1 1 1 C9 bmse000472 2 12 1 33.929 1 1 1 C6 bmse000472 2 13 1 33.488 1 1 1 C8 bmse000472 2 13 1 33.488 1 1 1 C11 bmse000472 2 13 1 33.488 1 1 1 C5 bmse000472 2 13 1 33.488 1 1 1 C4 bmse000472 2 13 1 33.488 1 1 1 C9 bmse000472 2 13 1 33.488 1 1 1 C6 bmse000472 2 14 1 32.835 1 1 1 C8 bmse000472 2 14 1 32.835 1 1 1 C11 bmse000472 2 14 1 32.835 1 1 1 C5 bmse000472 2 14 1 32.835 1 1 1 C4 bmse000472 2 14 1 32.835 1 1 1 C9 bmse000472 2 14 1 32.835 1 1 1 C6 bmse000472 2 15 1 32.011 1 1 1 C8 bmse000472 2 15 1 32.011 1 1 1 C11 bmse000472 2 15 1 32.011 1 1 1 C5 bmse000472 2 15 1 32.011 1 1 1 C4 bmse000472 2 15 1 32.011 1 1 1 C9 bmse000472 2 15 1 32.011 1 1 1 C6 bmse000472 2 16 1 30.085 1 1 1 C10 bmse000472 2 17 1 27.859 1 1 1 C1 bmse000472 2 18 1 23.921 1 1 1 C8 bmse000472 2 18 1 23.921 1 1 1 C11 bmse000472 2 18 1 23.921 1 1 1 C5 bmse000472 2 18 1 23.921 1 1 1 C4 bmse000472 2 18 1 23.921 1 1 1 C9 bmse000472 2 18 1 23.921 1 1 1 C6 bmse000472 2 19 1 20.516 1 1 1 C7 bmse000472 2 20 1 17.407 1 1 1 C2 bmse000472 2 21 1 15.393 1 1 1 C3 bmse000472 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000472 2 2 bmse000472 2 3 bmse000472 2 4 bmse000472 2 5 bmse000472 2 6 bmse000472 2 7 bmse000472 2 8 bmse000472 2 9 bmse000472 2 10 bmse000472 2 11 bmse000472 2 12 bmse000472 2 13 bmse000472 2 14 bmse000472 2 15 bmse000472 2 16 bmse000472 2 17 bmse000472 2 18 bmse000472 2 19 bmse000472 2 20 bmse000472 2 21 bmse000472 2 22 bmse000472 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 29.920 Height bmse000472 2 2 43.233 Height bmse000472 2 3 44.053 Height bmse000472 2 4 100.897 Height bmse000472 2 5 53.386 Height bmse000472 2 6 69.371 Height bmse000472 2 7 61.222 Height bmse000472 2 8 58.001 Height bmse000472 2 9 53.518 Height bmse000472 2 10 51.244 Height bmse000472 2 11 62.520 Height bmse000472 2 12 60.091 Height bmse000472 2 13 63.730 Height bmse000472 2 14 73.695 Height bmse000472 2 15 56.738 Height bmse000472 2 16 64.438 Height bmse000472 2 17 40.063 Height bmse000472 2 18 55.386 Height bmse000472 2 19 63.550 Height bmse000472 2 20 65.022 Height bmse000472 2 21 50.331 Height bmse000472 2 22 42.913 Height bmse000472 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 211.639 bmse000472 2 2 1 199.608 bmse000472 2 3 1 171.154 bmse000472 2 4 1 123.939 bmse000472 2 5 1 89.851 bmse000472 2 6 1 53.326 bmse000472 2 7 1 49.993 bmse000472 2 8 1 48.130 bmse000472 2 9 1 38.599 bmse000472 2 10 1 35.721 bmse000472 2 11 1 35.492 bmse000472 2 12 1 33.939 bmse000472 2 13 1 33.507 bmse000472 2 14 1 32.853 bmse000472 2 15 1 32.031 bmse000472 2 16 1 30.105 bmse000472 2 17 1 27.871 bmse000472 2 18 1 23.939 bmse000472 2 19 1 20.540 bmse000472 2 20 1 17.423 bmse000472 2 21 1 15.416 bmse000472 2 22 1 15.405 bmse000472 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000472 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000472 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000472 3 4 $software_4 bmse000472 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000472 3 2 bmse000472 3 3 bmse000472 3 4 bmse000472 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 123.93 bmse000472 3 2 1 53.315 bmse000472 3 3 1 49.984 bmse000472 3 4 1 35.478 bmse000472 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 123.93 1 1 1 C12 bmse000472 3 2 1 53.315 1 1 1 C17 bmse000472 3 3 1 49.984 1 1 1 C18 bmse000472 3 4 1 35.478 1 1 1 C16 bmse000472 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000472 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000472 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000472 4 4 $software_4 bmse000472 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000472 4 2 bmse000472 4 3 bmse000472 4 4 bmse000472 4 5 bmse000472 4 6 bmse000472 4 7 bmse000472 4 8 bmse000472 4 9 bmse000472 4 10 bmse000472 4 11 bmse000472 4 12 bmse000472 4 13 bmse000472 4 14 bmse000472 4 15 bmse000472 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 123.93 positive bmse000472 4 2 1 53.315 positive bmse000472 4 3 1 49.984 positive bmse000472 4 4 1 35.703 negative bmse000472 4 5 1 35.478 positive bmse000472 4 6 1 33.932 negative bmse000472 4 7 1 33.489 negative bmse000472 4 8 1 32.836 negative bmse000472 4 9 1 32.013 negative bmse000472 4 10 1 30.081 negative bmse000472 4 11 1 27.86 positive bmse000472 4 12 1 23.917 negative bmse000472 4 13 1 20.516 negative bmse000472 4 14 1 17.403 positive bmse000472 4 15 1 15.393 positive bmse000472 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 123.93 1 1 1 C12 bmse000472 4 2 1 53.315 1 1 1 C17 bmse000472 4 3 1 49.984 1 1 1 C18 bmse000472 4 4 1 35.703 1 1 1 C8 bmse000472 4 4 1 35.703 1 1 1 C11 bmse000472 4 4 1 35.703 1 1 1 C5 bmse000472 4 4 1 35.703 1 1 1 C4 bmse000472 4 4 1 35.703 1 1 1 C9 bmse000472 4 4 1 35.703 1 1 1 C6 bmse000472 4 5 1 35.478 1 1 1 C16 bmse000472 4 6 1 33.932 1 1 1 C8 bmse000472 4 6 1 33.932 1 1 1 C11 bmse000472 4 6 1 33.932 1 1 1 C5 bmse000472 4 6 1 33.932 1 1 1 C4 bmse000472 4 6 1 33.932 1 1 1 C9 bmse000472 4 6 1 33.932 1 1 1 C6 bmse000472 4 7 1 33.489 1 1 1 C8 bmse000472 4 7 1 33.489 1 1 1 C11 bmse000472 4 7 1 33.489 1 1 1 C5 bmse000472 4 7 1 33.489 1 1 1 C4 bmse000472 4 7 1 33.489 1 1 1 C9 bmse000472 4 7 1 33.489 1 1 1 C6 bmse000472 4 8 1 32.836 1 1 1 C8 bmse000472 4 8 1 32.836 1 1 1 C11 bmse000472 4 8 1 32.836 1 1 1 C5 bmse000472 4 8 1 32.836 1 1 1 C4 bmse000472 4 8 1 32.836 1 1 1 C9 bmse000472 4 8 1 32.836 1 1 1 C6 bmse000472 4 9 1 32.013 1 1 1 C8 bmse000472 4 9 1 32.013 1 1 1 C11 bmse000472 4 9 1 32.013 1 1 1 C5 bmse000472 4 9 1 32.013 1 1 1 C4 bmse000472 4 9 1 32.013 1 1 1 C9 bmse000472 4 9 1 32.013 1 1 1 C6 bmse000472 4 10 1 30.081 1 1 1 C10 bmse000472 4 11 1 27.86 1 1 1 C1 bmse000472 4 12 1 23.917 1 1 1 C8 bmse000472 4 12 1 23.917 1 1 1 C11 bmse000472 4 12 1 23.917 1 1 1 C5 bmse000472 4 12 1 23.917 1 1 1 C4 bmse000472 4 12 1 23.917 1 1 1 C9 bmse000472 4 12 1 23.917 1 1 1 C6 bmse000472 4 13 1 20.516 1 1 1 C7 bmse000472 4 14 1 17.403 1 1 1 C2 bmse000472 4 15 1 15.393 1 1 1 C3 bmse000472 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000472 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6009.61538461538 bmse000472 5 2 C 13 'Full C' 22434.0998317442 bmse000472 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000472 5 3 $software_3 bmse000472 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000472 5 2 bmse000472 5 3 bmse000472 5 4 bmse000472 5 5 bmse000472 5 6 bmse000472 5 7 bmse000472 5 8 bmse000472 5 9 bmse000472 5 10 bmse000472 5 11 bmse000472 5 12 bmse000472 5 13 bmse000472 5 14 bmse000472 5 15 bmse000472 5 16 bmse000472 5 17 bmse000472 5 18 bmse000472 5 19 bmse000472 5 20 bmse000472 5 21 bmse000472 5 22 bmse000472 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.731 bmse000472 5 1 2 123.841 bmse000472 5 2 1 0.981 bmse000472 5 2 2 52.725 bmse000472 5 3 1 1.742 bmse000472 5 3 2 49.879 bmse000472 5 4 1 2.032 bmse000472 5 4 2 35.278 bmse000472 5 5 1 1.707 bmse000472 5 5 2 35.267 bmse000472 5 6 1 1.606 bmse000472 5 6 2 35.267 bmse000472 5 7 1 2.392 bmse000472 5 7 2 33.845 bmse000472 5 8 1 2.695 bmse000472 5 8 2 33.155 bmse000472 5 9 1 1.6 bmse000472 5 9 2 33.204 bmse000472 5 10 1 2.409 bmse000472 5 10 2 32.475 bmse000472 5 11 1 2.297 bmse000472 5 11 2 32.399 bmse000472 5 12 1 1.878 bmse000472 5 12 2 31.727 bmse000472 5 13 1 1.117 bmse000472 5 13 2 31.825 bmse000472 5 14 1 1.733 bmse000472 5 14 2 29.689 bmse000472 5 15 1 1.425 bmse000472 5 15 2 29.683 bmse000472 5 16 1 2.273 bmse000472 5 16 2 27.616 bmse000472 5 17 1 1.836 bmse000472 5 17 2 23.415 bmse000472 5 18 1 1.365 bmse000472 5 18 2 23.421 bmse000472 5 19 1 1.647 bmse000472 5 19 2 20.038 bmse000472 5 20 1 1.411 bmse000472 5 20 2 20.064 bmse000472 5 21 1 1.191 bmse000472 5 21 2 17.083 bmse000472 5 22 1 0.753 bmse000472 5 22 2 15.043 bmse000472 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.731 1 1 1 H50 ? bmse000472 5 1 2 123.841 1 1 1 C12 ? bmse000472 5 2 1 0.981 1 1 1 H52 ? bmse000472 5 2 2 52.725 1 1 1 C17 ? bmse000472 5 3 1 1.742 1 1 1 H52 ? bmse000472 5 3 1 1.742 1 1 1 H46 ? bmse000472 5 3 1 1.742 1 1 1 H47 ? bmse000472 5 3 1 1.742 1 1 1 H40 ? bmse000472 5 3 1 1.742 1 1 1 H41 ? bmse000472 5 3 1 1.742 1 1 1 H42 ? bmse000472 5 3 1 1.742 1 1 1 H43 ? bmse000472 5 3 1 1.742 1 1 1 H48 ? bmse000472 5 3 1 1.742 1 1 1 H49 ? bmse000472 5 3 1 1.742 1 1 1 H36 ? bmse000472 5 3 1 1.742 1 1 1 H37 ? bmse000472 5 3 1 1.742 1 1 1 H34 ? bmse000472 5 3 1 1.742 1 1 1 H35 ? bmse000472 5 3 1 1.742 1 1 1 H44 ? bmse000472 5 3 1 1.742 1 1 1 H45 ? bmse000472 5 3 1 1.742 1 1 1 H38 ? bmse000472 5 3 1 1.742 1 1 1 H39 ? bmse000472 5 3 2 49.879 1 1 1 C18 ? bmse000472 5 4 1 2.032 1 1 1 H52 ? bmse000472 5 4 1 2.032 1 1 1 H46 ? bmse000472 5 4 1 2.032 1 1 1 H47 ? bmse000472 5 4 1 2.032 1 1 1 H40 ? bmse000472 5 4 1 2.032 1 1 1 H41 ? bmse000472 5 4 1 2.032 1 1 1 H42 ? bmse000472 5 4 1 2.032 1 1 1 H43 ? bmse000472 5 4 1 2.032 1 1 1 H48 ? bmse000472 5 4 1 2.032 1 1 1 H49 ? bmse000472 5 4 1 2.032 1 1 1 H36 ? bmse000472 5 4 1 2.032 1 1 1 H37 ? bmse000472 5 4 1 2.032 1 1 1 H34 ? bmse000472 5 4 1 2.032 1 1 1 H35 ? bmse000472 5 4 1 2.032 1 1 1 H44 ? bmse000472 5 4 1 2.032 1 1 1 H45 ? bmse000472 5 4 1 2.032 1 1 1 H38 ? bmse000472 5 4 1 2.032 1 1 1 H39 ? bmse000472 5 4 2 35.278 1 1 1 C8 ? bmse000472 5 4 2 35.278 1 1 1 C11 ? bmse000472 5 4 2 35.278 1 1 1 C5 ? bmse000472 5 4 2 35.278 1 1 1 C4 ? bmse000472 5 4 2 35.278 1 1 1 C9 ? bmse000472 5 4 2 35.278 1 1 1 C6 ? bmse000472 5 4 2 35.278 1 1 1 C16 ? bmse000472 5 5 1 1.707 1 1 1 H52 ? bmse000472 5 5 1 1.707 1 1 1 H46 ? bmse000472 5 5 1 1.707 1 1 1 H47 ? bmse000472 5 5 1 1.707 1 1 1 H40 ? bmse000472 5 5 1 1.707 1 1 1 H41 ? bmse000472 5 5 1 1.707 1 1 1 H42 ? bmse000472 5 5 1 1.707 1 1 1 H43 ? bmse000472 5 5 1 1.707 1 1 1 H48 ? bmse000472 5 5 1 1.707 1 1 1 H49 ? bmse000472 5 5 1 1.707 1 1 1 H36 ? bmse000472 5 5 1 1.707 1 1 1 H37 ? bmse000472 5 5 1 1.707 1 1 1 H34 ? bmse000472 5 5 1 1.707 1 1 1 H35 ? bmse000472 5 5 1 1.707 1 1 1 H44 ? bmse000472 5 5 1 1.707 1 1 1 H45 ? bmse000472 5 5 1 1.707 1 1 1 H38 ? bmse000472 5 5 1 1.707 1 1 1 H39 ? bmse000472 5 5 2 35.267 1 1 1 C8 ? bmse000472 5 5 2 35.267 1 1 1 C11 ? bmse000472 5 5 2 35.267 1 1 1 C5 ? bmse000472 5 5 2 35.267 1 1 1 C4 ? bmse000472 5 5 2 35.267 1 1 1 C9 ? bmse000472 5 5 2 35.267 1 1 1 C6 ? bmse000472 5 5 2 35.267 1 1 1 C16 ? bmse000472 5 6 1 1.606 1 1 1 H52 ? bmse000472 5 6 1 1.606 1 1 1 H46 ? bmse000472 5 6 1 1.606 1 1 1 H47 ? bmse000472 5 6 1 1.606 1 1 1 H40 ? bmse000472 5 6 1 1.606 1 1 1 H41 ? bmse000472 5 6 1 1.606 1 1 1 H42 ? bmse000472 5 6 1 1.606 1 1 1 H43 ? bmse000472 5 6 1 1.606 1 1 1 H48 ? bmse000472 5 6 1 1.606 1 1 1 H49 ? bmse000472 5 6 1 1.606 1 1 1 H36 ? bmse000472 5 6 1 1.606 1 1 1 H37 ? bmse000472 5 6 1 1.606 1 1 1 H34 ? bmse000472 5 6 1 1.606 1 1 1 H35 ? bmse000472 5 6 1 1.606 1 1 1 H44 ? bmse000472 5 6 1 1.606 1 1 1 H45 ? bmse000472 5 6 1 1.606 1 1 1 H38 ? bmse000472 5 6 1 1.606 1 1 1 H39 ? bmse000472 5 6 2 35.267 1 1 1 C8 ? bmse000472 5 6 2 35.267 1 1 1 C11 ? bmse000472 5 6 2 35.267 1 1 1 C5 ? bmse000472 5 6 2 35.267 1 1 1 C4 ? bmse000472 5 6 2 35.267 1 1 1 C9 ? bmse000472 5 6 2 35.267 1 1 1 C6 ? bmse000472 5 6 2 35.267 1 1 1 C16 ? bmse000472 5 7 1 2.392 1 1 1 H52 ? bmse000472 5 7 1 2.392 1 1 1 H46 ? bmse000472 5 7 1 2.392 1 1 1 H47 ? bmse000472 5 7 1 2.392 1 1 1 H40 ? bmse000472 5 7 1 2.392 1 1 1 H41 ? bmse000472 5 7 1 2.392 1 1 1 H42 ? bmse000472 5 7 1 2.392 1 1 1 H43 ? bmse000472 5 7 1 2.392 1 1 1 H48 ? bmse000472 5 7 1 2.392 1 1 1 H49 ? bmse000472 5 7 1 2.392 1 1 1 H36 ? bmse000472 5 7 1 2.392 1 1 1 H37 ? bmse000472 5 7 1 2.392 1 1 1 H34 ? bmse000472 5 7 1 2.392 1 1 1 H35 ? bmse000472 5 7 1 2.392 1 1 1 H44 ? bmse000472 5 7 1 2.392 1 1 1 H45 ? bmse000472 5 7 1 2.392 1 1 1 H38 ? bmse000472 5 7 1 2.392 1 1 1 H39 ? bmse000472 5 7 2 33.845 1 1 1 C8 ? bmse000472 5 7 2 33.845 1 1 1 C11 ? bmse000472 5 7 2 33.845 1 1 1 C5 ? bmse000472 5 7 2 33.845 1 1 1 C4 ? bmse000472 5 7 2 33.845 1 1 1 C9 ? bmse000472 5 7 2 33.845 1 1 1 C6 ? bmse000472 5 7 2 33.845 1 1 1 C16 ? bmse000472 5 8 1 2.695 1 1 1 H52 ? bmse000472 5 8 1 2.695 1 1 1 H46 ? bmse000472 5 8 1 2.695 1 1 1 H47 ? bmse000472 5 8 1 2.695 1 1 1 H40 ? bmse000472 5 8 1 2.695 1 1 1 H41 ? bmse000472 5 8 1 2.695 1 1 1 H42 ? bmse000472 5 8 1 2.695 1 1 1 H43 ? bmse000472 5 8 1 2.695 1 1 1 H48 ? bmse000472 5 8 1 2.695 1 1 1 H49 ? bmse000472 5 8 1 2.695 1 1 1 H36 ? bmse000472 5 8 1 2.695 1 1 1 H37 ? bmse000472 5 8 1 2.695 1 1 1 H34 ? bmse000472 5 8 1 2.695 1 1 1 H35 ? bmse000472 5 8 1 2.695 1 1 1 H44 ? bmse000472 5 8 1 2.695 1 1 1 H45 ? bmse000472 5 8 1 2.695 1 1 1 H38 ? bmse000472 5 8 1 2.695 1 1 1 H39 ? bmse000472 5 8 2 33.155 1 1 1 C8 ? bmse000472 5 8 2 33.155 1 1 1 C11 ? bmse000472 5 8 2 33.155 1 1 1 C5 ? bmse000472 5 8 2 33.155 1 1 1 C4 ? bmse000472 5 8 2 33.155 1 1 1 C9 ? bmse000472 5 8 2 33.155 1 1 1 C6 ? bmse000472 5 8 2 33.155 1 1 1 C16 ? bmse000472 5 9 1 1.6 1 1 1 H52 ? bmse000472 5 9 1 1.6 1 1 1 H46 ? bmse000472 5 9 1 1.6 1 1 1 H47 ? bmse000472 5 9 1 1.6 1 1 1 H40 ? bmse000472 5 9 1 1.6 1 1 1 H41 ? bmse000472 5 9 1 1.6 1 1 1 H42 ? bmse000472 5 9 1 1.6 1 1 1 H43 ? bmse000472 5 9 1 1.6 1 1 1 H48 ? bmse000472 5 9 1 1.6 1 1 1 H49 ? bmse000472 5 9 1 1.6 1 1 1 H36 ? bmse000472 5 9 1 1.6 1 1 1 H37 ? bmse000472 5 9 1 1.6 1 1 1 H34 ? bmse000472 5 9 1 1.6 1 1 1 H35 ? bmse000472 5 9 1 1.6 1 1 1 H44 ? bmse000472 5 9 1 1.6 1 1 1 H45 ? bmse000472 5 9 1 1.6 1 1 1 H38 ? bmse000472 5 9 1 1.6 1 1 1 H39 ? bmse000472 5 9 2 33.204 1 1 1 C8 ? bmse000472 5 9 2 33.204 1 1 1 C11 ? bmse000472 5 9 2 33.204 1 1 1 C5 ? bmse000472 5 9 2 33.204 1 1 1 C4 ? bmse000472 5 9 2 33.204 1 1 1 C9 ? bmse000472 5 9 2 33.204 1 1 1 C6 ? bmse000472 5 9 2 33.204 1 1 1 C16 ? bmse000472 5 10 1 2.409 1 1 1 H52 ? bmse000472 5 10 1 2.409 1 1 1 H46 ? bmse000472 5 10 1 2.409 1 1 1 H47 ? bmse000472 5 10 1 2.409 1 1 1 H40 ? bmse000472 5 10 1 2.409 1 1 1 H41 ? bmse000472 5 10 1 2.409 1 1 1 H42 ? bmse000472 5 10 1 2.409 1 1 1 H43 ? bmse000472 5 10 1 2.409 1 1 1 H48 ? bmse000472 5 10 1 2.409 1 1 1 H49 ? bmse000472 5 10 1 2.409 1 1 1 H36 ? bmse000472 5 10 1 2.409 1 1 1 H37 ? bmse000472 5 10 1 2.409 1 1 1 H34 ? bmse000472 5 10 1 2.409 1 1 1 H35 ? bmse000472 5 10 1 2.409 1 1 1 H44 ? bmse000472 5 10 1 2.409 1 1 1 H45 ? bmse000472 5 10 1 2.409 1 1 1 H38 ? bmse000472 5 10 1 2.409 1 1 1 H39 ? bmse000472 5 10 2 32.475 1 1 1 C8 ? bmse000472 5 10 2 32.475 1 1 1 C11 ? bmse000472 5 10 2 32.475 1 1 1 C5 ? bmse000472 5 10 2 32.475 1 1 1 C4 ? bmse000472 5 10 2 32.475 1 1 1 C9 ? bmse000472 5 10 2 32.475 1 1 1 C6 ? bmse000472 5 11 1 2.297 1 1 1 H52 ? bmse000472 5 11 1 2.297 1 1 1 H46 ? bmse000472 5 11 1 2.297 1 1 1 H47 ? bmse000472 5 11 1 2.297 1 1 1 H40 ? bmse000472 5 11 1 2.297 1 1 1 H41 ? bmse000472 5 11 1 2.297 1 1 1 H42 ? bmse000472 5 11 1 2.297 1 1 1 H43 ? bmse000472 5 11 1 2.297 1 1 1 H48 ? bmse000472 5 11 1 2.297 1 1 1 H49 ? bmse000472 5 11 1 2.297 1 1 1 H36 ? bmse000472 5 11 1 2.297 1 1 1 H37 ? bmse000472 5 11 1 2.297 1 1 1 H34 ? bmse000472 5 11 1 2.297 1 1 1 H35 ? bmse000472 5 11 1 2.297 1 1 1 H44 ? bmse000472 5 11 1 2.297 1 1 1 H45 ? bmse000472 5 11 1 2.297 1 1 1 H38 ? bmse000472 5 11 1 2.297 1 1 1 H39 ? bmse000472 5 11 2 32.399 1 1 1 C8 ? bmse000472 5 11 2 32.399 1 1 1 C11 ? bmse000472 5 11 2 32.399 1 1 1 C5 ? bmse000472 5 11 2 32.399 1 1 1 C4 ? bmse000472 5 11 2 32.399 1 1 1 C9 ? bmse000472 5 11 2 32.399 1 1 1 C6 ? bmse000472 5 12 1 1.878 1 1 1 H52 ? bmse000472 5 12 1 1.878 1 1 1 H46 ? bmse000472 5 12 1 1.878 1 1 1 H47 ? bmse000472 5 12 1 1.878 1 1 1 H40 ? bmse000472 5 12 1 1.878 1 1 1 H41 ? bmse000472 5 12 1 1.878 1 1 1 H42 ? bmse000472 5 12 1 1.878 1 1 1 H43 ? bmse000472 5 12 1 1.878 1 1 1 H48 ? bmse000472 5 12 1 1.878 1 1 1 H49 ? bmse000472 5 12 1 1.878 1 1 1 H36 ? bmse000472 5 12 1 1.878 1 1 1 H37 ? bmse000472 5 12 1 1.878 1 1 1 H34 ? bmse000472 5 12 1 1.878 1 1 1 H35 ? bmse000472 5 12 1 1.878 1 1 1 H44 ? bmse000472 5 12 1 1.878 1 1 1 H45 ? bmse000472 5 12 1 1.878 1 1 1 H38 ? bmse000472 5 12 1 1.878 1 1 1 H39 ? bmse000472 5 12 2 31.727 1 1 1 C8 ? bmse000472 5 12 2 31.727 1 1 1 C11 ? bmse000472 5 12 2 31.727 1 1 1 C5 ? bmse000472 5 12 2 31.727 1 1 1 C4 ? bmse000472 5 12 2 31.727 1 1 1 C9 ? bmse000472 5 12 2 31.727 1 1 1 C6 ? bmse000472 5 13 1 1.117 1 1 1 H52 ? bmse000472 5 13 1 1.117 1 1 1 H46 ? bmse000472 5 13 1 1.117 1 1 1 H47 ? bmse000472 5 13 1 1.117 1 1 1 H40 ? bmse000472 5 13 1 1.117 1 1 1 H41 ? bmse000472 5 13 1 1.117 1 1 1 H42 ? bmse000472 5 13 1 1.117 1 1 1 H43 ? bmse000472 5 13 1 1.117 1 1 1 H48 ? bmse000472 5 13 1 1.117 1 1 1 H49 ? bmse000472 5 13 1 1.117 1 1 1 H36 ? bmse000472 5 13 1 1.117 1 1 1 H37 ? bmse000472 5 13 1 1.117 1 1 1 H34 ? bmse000472 5 13 1 1.117 1 1 1 H35 ? bmse000472 5 13 1 1.117 1 1 1 H44 ? bmse000472 5 13 1 1.117 1 1 1 H45 ? bmse000472 5 13 1 1.117 1 1 1 H38 ? bmse000472 5 13 1 1.117 1 1 1 H39 ? bmse000472 5 13 2 31.825 1 1 1 C8 ? bmse000472 5 13 2 31.825 1 1 1 C11 ? bmse000472 5 13 2 31.825 1 1 1 C5 ? bmse000472 5 13 2 31.825 1 1 1 C4 ? bmse000472 5 13 2 31.825 1 1 1 C9 ? bmse000472 5 13 2 31.825 1 1 1 C6 ? bmse000472 5 14 1 1.733 1 1 1 H52 ? bmse000472 5 14 1 1.733 1 1 1 H46 ? bmse000472 5 14 1 1.733 1 1 1 H47 ? bmse000472 5 14 1 1.733 1 1 1 H40 ? bmse000472 5 14 1 1.733 1 1 1 H41 ? bmse000472 5 14 1 1.733 1 1 1 H42 ? bmse000472 5 14 1 1.733 1 1 1 H43 ? bmse000472 5 14 1 1.733 1 1 1 H48 ? bmse000472 5 14 1 1.733 1 1 1 H49 ? bmse000472 5 14 1 1.733 1 1 1 H36 ? bmse000472 5 14 1 1.733 1 1 1 H37 ? bmse000472 5 14 1 1.733 1 1 1 H34 ? bmse000472 5 14 1 1.733 1 1 1 H35 ? bmse000472 5 14 1 1.733 1 1 1 H44 ? bmse000472 5 14 1 1.733 1 1 1 H45 ? bmse000472 5 14 1 1.733 1 1 1 H38 ? bmse000472 5 14 1 1.733 1 1 1 H39 ? bmse000472 5 14 2 29.689 1 1 1 C10 ? bmse000472 5 15 1 1.425 1 1 1 H52 ? bmse000472 5 15 1 1.425 1 1 1 H46 ? bmse000472 5 15 1 1.425 1 1 1 H47 ? bmse000472 5 15 1 1.425 1 1 1 H40 ? bmse000472 5 15 1 1.425 1 1 1 H41 ? bmse000472 5 15 1 1.425 1 1 1 H42 ? bmse000472 5 15 1 1.425 1 1 1 H43 ? bmse000472 5 15 1 1.425 1 1 1 H48 ? bmse000472 5 15 1 1.425 1 1 1 H49 ? bmse000472 5 15 1 1.425 1 1 1 H36 ? bmse000472 5 15 1 1.425 1 1 1 H37 ? bmse000472 5 15 1 1.425 1 1 1 H34 ? bmse000472 5 15 1 1.425 1 1 1 H35 ? bmse000472 5 15 1 1.425 1 1 1 H44 ? bmse000472 5 15 1 1.425 1 1 1 H45 ? bmse000472 5 15 1 1.425 1 1 1 H38 ? bmse000472 5 15 1 1.425 1 1 1 H39 ? bmse000472 5 15 2 29.683 1 1 1 C10 ? bmse000472 5 16 1 2.273 1 1 1 C1 ? bmse000472 5 16 2 27.616 1 1 1 H26 ? bmse000472 5 16 2 27.616 1 1 1 H25 ? bmse000472 5 16 2 27.616 1 1 1 H27 ? bmse000472 5 17 1 1.836 1 1 1 H52 ? bmse000472 5 17 1 1.836 1 1 1 H46 ? bmse000472 5 17 1 1.836 1 1 1 H47 ? bmse000472 5 17 1 1.836 1 1 1 H40 ? bmse000472 5 17 1 1.836 1 1 1 H41 ? bmse000472 5 17 1 1.836 1 1 1 H42 ? bmse000472 5 17 1 1.836 1 1 1 H43 ? bmse000472 5 17 1 1.836 1 1 1 H48 ? bmse000472 5 17 1 1.836 1 1 1 H49 ? bmse000472 5 17 1 1.836 1 1 1 H36 ? bmse000472 5 17 1 1.836 1 1 1 H37 ? bmse000472 5 17 1 1.836 1 1 1 H34 ? bmse000472 5 17 1 1.836 1 1 1 H35 ? bmse000472 5 17 1 1.836 1 1 1 H44 ? bmse000472 5 17 1 1.836 1 1 1 H45 ? bmse000472 5 17 1 1.836 1 1 1 H38 ? bmse000472 5 17 1 1.836 1 1 1 H39 ? bmse000472 5 17 2 23.415 1 1 1 C8 ? bmse000472 5 17 2 23.415 1 1 1 C11 ? bmse000472 5 17 2 23.415 1 1 1 C5 ? bmse000472 5 17 2 23.415 1 1 1 C4 ? bmse000472 5 17 2 23.415 1 1 1 C9 ? bmse000472 5 17 2 23.415 1 1 1 C6 ? bmse000472 5 18 1 1.365 1 1 1 H52 ? bmse000472 5 18 1 1.365 1 1 1 H46 ? bmse000472 5 18 1 1.365 1 1 1 H47 ? bmse000472 5 18 1 1.365 1 1 1 H40 ? bmse000472 5 18 1 1.365 1 1 1 H41 ? bmse000472 5 18 1 1.365 1 1 1 H42 ? bmse000472 5 18 1 1.365 1 1 1 H43 ? bmse000472 5 18 1 1.365 1 1 1 H48 ? bmse000472 5 18 1 1.365 1 1 1 H49 ? bmse000472 5 18 1 1.365 1 1 1 H36 ? bmse000472 5 18 1 1.365 1 1 1 H37 ? bmse000472 5 18 1 1.365 1 1 1 H34 ? bmse000472 5 18 1 1.365 1 1 1 H35 ? bmse000472 5 18 1 1.365 1 1 1 H44 ? bmse000472 5 18 1 1.365 1 1 1 H45 ? bmse000472 5 18 1 1.365 1 1 1 H38 ? bmse000472 5 18 1 1.365 1 1 1 H39 ? bmse000472 5 18 2 23.421 1 1 1 C8 ? bmse000472 5 18 2 23.421 1 1 1 C11 ? bmse000472 5 18 2 23.421 1 1 1 C5 ? bmse000472 5 18 2 23.421 1 1 1 C4 ? bmse000472 5 18 2 23.421 1 1 1 C9 ? bmse000472 5 18 2 23.421 1 1 1 C6 ? bmse000472 5 19 1 1.647 1 1 1 H52 ? bmse000472 5 19 1 1.647 1 1 1 H46 ? bmse000472 5 19 1 1.647 1 1 1 H47 ? bmse000472 5 19 1 1.647 1 1 1 H40 ? bmse000472 5 19 1 1.647 1 1 1 H41 ? bmse000472 5 19 1 1.647 1 1 1 H42 ? bmse000472 5 19 1 1.647 1 1 1 H43 ? bmse000472 5 19 1 1.647 1 1 1 H48 ? bmse000472 5 19 1 1.647 1 1 1 H49 ? bmse000472 5 19 1 1.647 1 1 1 H36 ? bmse000472 5 19 1 1.647 1 1 1 H37 ? bmse000472 5 19 1 1.647 1 1 1 H34 ? bmse000472 5 19 1 1.647 1 1 1 H35 ? bmse000472 5 19 1 1.647 1 1 1 H44 ? bmse000472 5 19 1 1.647 1 1 1 H45 ? bmse000472 5 19 1 1.647 1 1 1 H38 ? bmse000472 5 19 1 1.647 1 1 1 H39 ? bmse000472 5 19 1 1.647 1 1 1 H51 ? bmse000472 5 19 2 20.038 1 1 1 C7 ? bmse000472 5 20 1 1.411 1 1 1 H52 ? bmse000472 5 20 1 1.411 1 1 1 H46 ? bmse000472 5 20 1 1.411 1 1 1 H47 ? bmse000472 5 20 1 1.411 1 1 1 H40 ? bmse000472 5 20 1 1.411 1 1 1 H41 ? bmse000472 5 20 1 1.411 1 1 1 H42 ? bmse000472 5 20 1 1.411 1 1 1 H43 ? bmse000472 5 20 1 1.411 1 1 1 H48 ? bmse000472 5 20 1 1.411 1 1 1 H49 ? bmse000472 5 20 1 1.411 1 1 1 H36 ? bmse000472 5 20 1 1.411 1 1 1 H37 ? bmse000472 5 20 1 1.411 1 1 1 H34 ? bmse000472 5 20 1 1.411 1 1 1 H35 ? bmse000472 5 20 1 1.411 1 1 1 H44 ? bmse000472 5 20 1 1.411 1 1 1 H45 ? bmse000472 5 20 1 1.411 1 1 1 H38 ? bmse000472 5 20 1 1.411 1 1 1 H39 ? bmse000472 5 20 1 1.411 1 1 1 H51 ? bmse000472 5 20 2 20.064 1 1 1 C7 'Long range coupling with peak(s) to c7, 10' bmse000472 5 21 1 1.191 1 1 1 H28 ? bmse000472 5 21 1 1.191 1 1 1 H30 ? bmse000472 5 21 1 1.191 1 1 1 H29 ? bmse000472 5 21 2 17.083 1 1 1 C2 ? bmse000472 5 22 1 0.753 1 1 1 H31 ? bmse000472 5 22 1 0.753 1 1 1 H33 ? bmse000472 5 22 1 0.753 1 1 1 H32 ? bmse000472 5 22 2 15.043 1 1 1 C3 ? bmse000472 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000472 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6510.41666666667 bmse000472 6 2 C 13 'Full C' 28901.7341040462 bmse000472 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000472 6 3 $software_3 bmse000472 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000472 6 2 bmse000472 6 3 bmse000472 6 4 bmse000472 6 5 bmse000472 6 6 bmse000472 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 1.215 bmse000472 6 1 2 171.873 bmse000472 6 2 1 2.299 bmse000472 6 2 2 90.552 bmse000472 6 3 1 2.299 bmse000472 6 3 2 212.707 bmse000472 6 4 1 0.786 bmse000472 6 4 2 49.369 bmse000472 6 5 1 1.215 bmse000472 6 5 2 56.906 bmse000472 6 6 1 5.756 bmse000472 6 6 2 39.247 bmse000472 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 1.215 1 1 1 H28 bmse000472 6 1 1 1.215 1 1 1 H30 bmse000472 6 1 1 1.215 1 1 1 H29 bmse000472 6 1 2 171.873 1 1 1 C14 bmse000472 6 2 1 2.299 1 1 1 H26 bmse000472 6 2 1 2.299 1 1 1 H25 bmse000472 6 2 1 2.299 1 1 1 H27 bmse000472 6 2 2 90.552 1 1 1 C21 bmse000472 6 3 1 2.299 1 1 1 H26 bmse000472 6 3 1 2.299 1 1 1 H25 bmse000472 6 3 1 2.299 1 1 1 H27 bmse000472 6 3 2 212.707 1 1 1 C13 bmse000472 6 4 1 0.786 1 1 1 H33 bmse000472 6 4 1 0.786 1 1 1 H32 bmse000472 6 4 1 0.786 1 1 1 H31 bmse000472 6 4 2 49.369 1 1 1 C18 bmse000472 6 5 1 1.215 1 1 1 H28 bmse000472 6 5 1 1.215 1 1 1 H30 bmse000472 6 5 1 1.215 1 1 1 H29 bmse000472 6 5 2 56.906 1 1 1 C17 bmse000472 6 6 1 5.756 1 1 1 H50 bmse000472 6 6 2 39.247 1 1 1 C19 bmse000472 6 stop_ save_