data_bmse000529 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000529 _Entry.Title 11_alpha_hydroxyprogesterone _Entry.Version_type update _Entry.Submission_date 2008-12-11 _Entry.Accession_date 2008-12-11 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-12-11 _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/BMSE000529 _Entry.BMRB_internal_directory_name 11_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 ? bmse000529 2 Isabelle Jeacomine ? bmse000529 3 Mark Anderson E. bmse000529 4 John Markley L. bmse000529 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 bmse000529 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000529 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 bmse000529 '1H chemical shifts' 29 bmse000529 '1H chemical shifts' 30 bmse000529 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-12-11 2008-12-11 original BMRB 'Original spectra from MMC' bmse000529 2 2009-02-24 2008-12-11 update Author 'Assignments provided by students of Professor Catherine Bougault' bmse000529 3 2009-06-03 2008-12-11 update Author 'Updated data with new 13C reference' bmse000529 4 2009-06-04 2008-12-11 update Author 'Updated data with new 13C reference' bmse000529 5 2009-07-20 2008-12-11 update BMRB 'Updated the InChI string to match PubChem' bmse000529 6 2009-08-25 2008-12-11 update Author 'removed previous assignments, ' bmse000529 7 2009-08-25 2008-12-11 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000529 8 2010-02-03 2008-12-11 update Author 'updated peak lists with new referencing' bmse000529 9 2010-11-11 2008-12-11 update BMRB 'Reset sweep widths to those found in parameter files' bmse000529 10 2010-11-11 2008-12-11 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000529 11 2011-03-04 2008-12-11 update BMRB 'Fixed peak list ID issue' bmse000529 12 2011-04-04 2008-12-11 update BMRB 'Added Provenance tag to chem_comp' bmse000529 13 2011-04-11 2008-12-11 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000529 14 2011-09-09 2008-12-11 update BMRB 'Brought up to date with latest Dictionary' bmse000529 15 2011-09-21 2008-12-11 update BMRB 'Added base dir to data file path' bmse000529 16 2011-12-14 2008-12-11 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000529 17 2012-09-13 2008-12-11 update BMRB 'Added PubChem SID 85165310 to database loop' bmse000529 18 2012-10-17 2008-12-11 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000529 19 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000529 20 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000529 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000529 _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. bmse000529 1 2 T. Barrett T. ? bmse000529 1 3 D. Benson D. A. bmse000529 1 4 S. Bryant S. H. bmse000529 1 5 K. Canese K. ? bmse000529 1 6 V. Chetvenin V. ? bmse000529 1 7 D. Church D. M. bmse000529 1 8 M. DiCuccio M. ? bmse000529 1 9 R. Edgar R. ? bmse000529 1 10 S. Federhen S. ? bmse000529 1 11 L. Geer L. Y. bmse000529 1 12 W. Helmberg W. ? bmse000529 1 13 Y. Kapustin Y. ? bmse000529 1 14 D. Kenton D. L. bmse000529 1 15 O. Khovayko O. ? bmse000529 1 16 D. Lipman D. J. bmse000529 1 17 T. Madden T. L. bmse000529 1 18 D. Maglott D. R. bmse000529 1 19 J. Ostell J. ? bmse000529 1 20 K. Pruitt K. D. bmse000529 1 21 G. Schuler G. D. bmse000529 1 22 L. Schriml L. M. bmse000529 1 23 E. Sequeira E. ? bmse000529 1 24 S. Sherry S. T. bmse000529 1 25 K. Sirotkin K. ? bmse000529 1 26 A. Souvorov A. ? bmse000529 1 27 G. Starchenko G. ? bmse000529 1 28 T. Suzek T. O. bmse000529 1 29 R. Tatusov R. ? bmse000529 1 30 T. Tatusova T. A. bmse000529 1 31 L. Bagner L. ? bmse000529 1 32 E. Yaschenko E. ? bmse000529 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000529 _Assembly.ID 1 _Assembly.Name 11-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 11-alpha-hydroxyprogesterone 1 $11-alpha-hydroxyprogesterone yes native no no bmse000529 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_11-alpha-hydroxyprogesterone _Entity.Sf_category entity _Entity.Sf_framecode 11-alpha-hydroxyprogesterone _Entity.Entry_ID bmse000529 _Entity.ID 1 _Entity.Name 11-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 bmse000529 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 bmse000529 _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 $11-alpha-hydroxyprogesterone n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000529 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 bmse000529 _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 $11-alpha-hydroxyprogesterone 'chemical synthesis' bmse000529 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 bmse000529 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 11-alpha-hydroxyprogesterone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000529 _Chem_comp.InChI_code InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/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 bmse000529.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000529.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 11-alpha-Hydroxyprogesterone synonym bmse000529 1 11alpha-Hydroxyprogesterone synonym bmse000529 1 (11alpha)-11-hydroxypregn-4-ene-3,20-dione synonym bmse000529 1 4-Pregnen-11alpha-ol-3,20-dione synonym bmse000529 1 'Pregn-4-ene-3,20-dione, 11alpha-hydroxy- (8CI)' synonym bmse000529 1 11-alpha-Hydroxypregn-4-ene-3,20-dione synonym bmse000529 1 4-pregnen-11alpha-ol-3,20-dione synonym bmse000529 1 'Pregn-4-ene-3,20-dione, 11-hydroxy-, (11alpha)- (9CI)' synonym bmse000529 1 11alpha-hydroxypregn-4-ene-3,20-dione synonym bmse000529 1 'Progesterone, 11alpha-hydroxy-' synonym bmse000529 1 11ALPHA-HYDROXYPROGESTERONE synonym bmse000529 1 11alpha-Hydroxy-4-pregnene-3,20-dione synonym bmse000529 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/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1 ; INCHI na na bmse000529 1 InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1 INCHI ALATIS 3.003 bmse000529 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 ; (8S,9S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_NAME bmse000529 1 ; (8S,9S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000529 1 ; (8S,9S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000529 1 ; (8S,9S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_CAS_NAME bmse000529 1 ; (8S,9S,10R,11R,13S,14S,17S)-17-ethanoyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000529 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C bmse000529 1 isomeric CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C bmse000529 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 4.7950 1.0493 1 bmse000529 1 O22 O 7.9821 2.5489 2 bmse000529 1 O23 O 2.0000 -2.5030 3 bmse000529 1 C17 C 7.3931 -0.4507 4 bmse000529 1 C21 C 7.3931 0.5493 5 bmse000529 1 C15 C 6.5271 -0.9507 6 bmse000529 1 C19 C 5.6610 -0.4507 7 bmse000529 1 C20 C 4.7510 -0.9575 8 bmse000529 1 C11 C 6.5271 1.0493 9 bmse000529 1 C16 C 8.3393 0.8540 10 bmse000529 1 C18 C 5.6610 0.5493 11 bmse000529 1 C7 C 8.3393 -0.7554 12 bmse000529 1 C5 C 6.5431 -1.9922 13 bmse000529 1 C6 C 8.9229 0.0493 14 bmse000529 1 C13 C 4.7430 -1.9991 15 bmse000529 1 C3 C 7.3931 1.5493 16 bmse000529 1 C4 C 5.6451 -2.5200 17 bmse000529 1 C9 C 3.8242 -0.3935 18 bmse000529 1 C2 C 4.7587 0.0424 19 bmse000529 1 C12 C 8.6500 1.8046 20 bmse000529 1 C8 C 2.8763 -0.9214 21 bmse000529 1 C10 C 3.8076 -2.5489 22 bmse000529 1 C14 C 2.8679 -2.0064 23 bmse000529 1 C1 C 9.6285 2.0108 24 bmse000529 1 H51 H 7.4777 -1.2462 25 bmse000529 1 H49 H 7.2229 -1.3453 26 bmse000529 1 H53 H 6.3539 -0.0507 27 bmse000529 1 H47 H 6.1285 1.5243 28 bmse000529 1 H48 H 6.9256 1.5243 29 bmse000529 1 H50 H 7.9018 1.2934 30 bmse000529 1 H52 H 5.1241 0.2393 31 bmse000529 1 H40 H 8.0883 -1.3223 32 bmse000529 1 H41 H 8.8767 -1.0646 33 bmse000529 1 H36 H 7.1523 -1.8767 34 bmse000529 1 H37 H 6.7611 -2.5726 35 bmse000529 1 H38 H 9.3838 -0.3654 36 bmse000529 1 H39 H 9.3838 0.4640 37 bmse000529 1 H31 H 6.7731 1.5493 38 bmse000529 1 H33 H 7.3931 2.1693 39 bmse000529 1 H32 H 8.0131 1.5493 40 bmse000529 1 H34 H 6.0460 -2.9928 41 bmse000529 1 H35 H 5.2478 -2.9959 42 bmse000529 1 H44 H 3.4343 0.0886 43 bmse000529 1 H45 H 4.2324 0.0732 44 bmse000529 1 H28 H 4.1388 0.0472 45 bmse000529 1 H30 H 4.7635 0.6624 46 bmse000529 1 H29 H 5.3787 0.0377 47 bmse000529 1 H42 H 2.2647 -1.0228 48 bmse000529 1 H43 H 2.6718 -0.3361 49 bmse000529 1 H54 H 4.7950 1.6693 50 bmse000529 1 H46 H 3.8100 -3.1689 51 bmse000529 1 H26 H 9.5006 2.6175 52 bmse000529 1 H25 H 10.2351 2.1386 53 bmse000529 1 H27 H 9.7563 1.4041 54 bmse000529 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 bmse000529 1 O22 O2 BMRB bmse000529 1 O23 O3 BMRB bmse000529 1 C17 C4 BMRB bmse000529 1 C21 C5 BMRB bmse000529 1 C15 C6 BMRB bmse000529 1 C19 C7 BMRB bmse000529 1 C20 C8 BMRB bmse000529 1 C11 C9 BMRB bmse000529 1 C16 C10 BMRB bmse000529 1 C18 C11 BMRB bmse000529 1 C7 C12 BMRB bmse000529 1 C5 C13 BMRB bmse000529 1 C6 C14 BMRB bmse000529 1 C13 C15 BMRB bmse000529 1 C3 C16 BMRB bmse000529 1 C4 C17 BMRB bmse000529 1 C9 C18 BMRB bmse000529 1 C2 C19 BMRB bmse000529 1 C12 C20 BMRB bmse000529 1 C8 C21 BMRB bmse000529 1 C10 C22 BMRB bmse000529 1 C14 C23 BMRB bmse000529 1 C1 C24 BMRB bmse000529 1 H51 H25 BMRB bmse000529 1 H49 H26 BMRB bmse000529 1 H53 H27 BMRB bmse000529 1 H47 H28 BMRB bmse000529 1 H48 H29 BMRB bmse000529 1 H50 H30 BMRB bmse000529 1 H52 H31 BMRB bmse000529 1 H40 H32 BMRB bmse000529 1 H41 H33 BMRB bmse000529 1 H36 H34 BMRB bmse000529 1 H37 H35 BMRB bmse000529 1 H38 H36 BMRB bmse000529 1 H39 H37 BMRB bmse000529 1 H31 H38 BMRB bmse000529 1 H33 H39 BMRB bmse000529 1 H32 H40 BMRB bmse000529 1 H34 H41 BMRB bmse000529 1 H35 H42 BMRB bmse000529 1 H44 H43 BMRB bmse000529 1 H45 H44 BMRB bmse000529 1 H28 H45 BMRB bmse000529 1 H30 H46 BMRB bmse000529 1 H29 H47 BMRB bmse000529 1 H42 H48 BMRB bmse000529 1 H43 H49 BMRB bmse000529 1 H54 H50 BMRB bmse000529 1 H46 H51 BMRB bmse000529 1 H26 H52 BMRB bmse000529 1 H25 H53 BMRB bmse000529 1 H27 H54 BMRB bmse000529 1 O24 O24 ALATIS bmse000529 1 O22 O22 ALATIS bmse000529 1 O23 O23 ALATIS bmse000529 1 C17 C17 ALATIS bmse000529 1 C21 C21 ALATIS bmse000529 1 C15 C15 ALATIS bmse000529 1 C19 C19 ALATIS bmse000529 1 C20 C20 ALATIS bmse000529 1 C11 C11 ALATIS bmse000529 1 C16 C16 ALATIS bmse000529 1 C18 C18 ALATIS bmse000529 1 C7 C7 ALATIS bmse000529 1 C5 C5 ALATIS bmse000529 1 C6 C6 ALATIS bmse000529 1 C13 C13 ALATIS bmse000529 1 C3 C3 ALATIS bmse000529 1 C4 C4 ALATIS bmse000529 1 C9 C9 ALATIS bmse000529 1 C2 C2 ALATIS bmse000529 1 C12 C12 ALATIS bmse000529 1 C8 C8 ALATIS bmse000529 1 C10 C10 ALATIS bmse000529 1 C14 C14 ALATIS bmse000529 1 C1 C1 ALATIS bmse000529 1 H51 H51 ALATIS bmse000529 1 H49 H49 ALATIS bmse000529 1 H53 H53 ALATIS bmse000529 1 H47 H47 ALATIS bmse000529 1 H48 H48 ALATIS bmse000529 1 H50 H50 ALATIS bmse000529 1 H52 H52 ALATIS bmse000529 1 H40 H40 ALATIS bmse000529 1 H41 H41 ALATIS bmse000529 1 H36 H36 ALATIS bmse000529 1 H37 H37 ALATIS bmse000529 1 H38 H38 ALATIS bmse000529 1 H39 H39 ALATIS bmse000529 1 H31 H31 ALATIS bmse000529 1 H33 H33 ALATIS bmse000529 1 H32 H32 ALATIS bmse000529 1 H34 H34 ALATIS bmse000529 1 H35 H35 ALATIS bmse000529 1 H44 H44 ALATIS bmse000529 1 H45 H45 ALATIS bmse000529 1 H28 H28 ALATIS bmse000529 1 H30 H30 ALATIS bmse000529 1 H29 H29 ALATIS bmse000529 1 H42 H42 ALATIS bmse000529 1 H43 H43 ALATIS bmse000529 1 H54 H54 ALATIS bmse000529 1 H46 H46 ALATIS bmse000529 1 H26 H26 ALATIS bmse000529 1 H25 H25 ALATIS bmse000529 1 H27 H27 ALATIS bmse000529 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 C18 O24 bmse000529 1 2 covalent SING O24 H54 bmse000529 1 3 covalent DOUB O22 C12 bmse000529 1 4 covalent DOUB O23 C14 bmse000529 1 5 covalent SING C17 C21 bmse000529 1 6 covalent SING C17 C15 bmse000529 1 7 covalent SING C17 C7 bmse000529 1 8 covalent SING C17 H51 bmse000529 1 9 covalent SING C21 C11 bmse000529 1 10 covalent SING C21 C16 bmse000529 1 11 covalent SING C21 C3 bmse000529 1 12 covalent SING C15 C19 bmse000529 1 13 covalent SING C15 C5 bmse000529 1 14 covalent SING C15 H49 bmse000529 1 15 covalent SING C19 C20 bmse000529 1 16 covalent SING C19 C18 bmse000529 1 17 covalent SING C19 H53 bmse000529 1 18 covalent SING C20 C13 bmse000529 1 19 covalent SING C20 C9 bmse000529 1 20 covalent SING C20 C2 bmse000529 1 21 covalent SING C11 C18 bmse000529 1 22 covalent SING C11 H47 bmse000529 1 23 covalent SING C11 H48 bmse000529 1 24 covalent SING C16 C6 bmse000529 1 25 covalent SING C16 C12 bmse000529 1 26 covalent SING C16 H50 bmse000529 1 27 covalent SING C18 H52 bmse000529 1 28 covalent SING C7 C6 bmse000529 1 29 covalent SING C7 H40 bmse000529 1 30 covalent SING C7 H41 bmse000529 1 31 covalent SING C5 C4 bmse000529 1 32 covalent SING C5 H36 bmse000529 1 33 covalent SING C5 H37 bmse000529 1 34 covalent SING C6 H38 bmse000529 1 35 covalent SING C6 H39 bmse000529 1 36 covalent SING C13 C4 bmse000529 1 37 covalent DOUB C13 C10 bmse000529 1 38 covalent SING C3 H31 bmse000529 1 39 covalent SING C3 H33 bmse000529 1 40 covalent SING C3 H32 bmse000529 1 41 covalent SING C4 H34 bmse000529 1 42 covalent SING C4 H35 bmse000529 1 43 covalent SING C9 C8 bmse000529 1 44 covalent SING C9 H44 bmse000529 1 45 covalent SING C9 H45 bmse000529 1 46 covalent SING C2 H28 bmse000529 1 47 covalent SING C2 H30 bmse000529 1 48 covalent SING C2 H29 bmse000529 1 49 covalent SING C12 C1 bmse000529 1 50 covalent SING C8 C14 bmse000529 1 51 covalent SING C8 H42 bmse000529 1 52 covalent SING C8 H43 bmse000529 1 53 covalent SING C10 C14 bmse000529 1 54 covalent SING C10 H46 bmse000529 1 55 covalent SING C1 H26 bmse000529 1 56 covalent SING C1 H25 bmse000529 1 57 covalent SING C1 H27 bmse000529 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 85165310 sid 11-alpha-hydroxyprogesterone 'matching entry' bmse000529 1 no PubChem 92730 cid 11-alpha-hydroxyprogesterone 'matching entry' bmse000529 1 no PubChem 669640 sid 11-alpha-hydroxyprogesterone 'matching entry' bmse000529 1 no PubChem 8144795 sid 11-alpha-hydroxyprogesterone 'matching entry' bmse000529 1 no PubChem 12161528 sid 11-alpha-hydroxyprogesterone 'matching entry' bmse000529 1 no PubChem 24895693 sid 11-alpha-hydroxyprogesterone 'matching entry' bmse000529 1 no PubChem 44423530 sid 11-alpha-hydroxyprogesterone 'matching entry' bmse000529 1 no PubChem 855849 sid 11-alpha-hydroxyprogesterone 'matching entry' bmse000529 1 no 'CAS Registry' 80-75-1 'registry number' 11-alpha-hydroxyprogesterone 'matching entry' bmse000529 1 no Sigma-Aldrich H5502_SIGMA ? 11-alpha-hydroxyprogesterone 'matching entry' bmse000529 1 no ChEBI CHEBI:16076 ? 11-alpha-hydroxyprogesterone 'matching entry' bmse000529 1 no ChemSpider 83709 ? 11-alpha-hydroxyprogesterone 'matching entry' bmse000529 1 no EINECS 201-306-9 ? 11-alpha-hydroxyprogesterone 'matching entry' bmse000529 1 no ZINC ZINC03881614 ? 11-alpha-hydroxyprogesterone 'matching entry' bmse000529 1 no ChemIDplus 000080751 ? 11-alpha-hydroxyprogesterone 'matching entry' bmse000529 1 no MLSMR MLS000028508 ? 11-alpha-hydroxyprogesterone 'matching entry' bmse000529 1 yes MMCD cq_02218 ? 11-alpha-hydroxyprogesterone 'matching entry' bmse000529 1 yes MDL MFCD00003652 ? 11-alpha-hydroxyprogesterone 'matching entry' bmse000529 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 bmse000529 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000529 _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 11-alpha-hydroxyprogesterone 'natural abundance' 1 $11-alpha-hydroxyprogesterone Solute Saturated 1 Sigma 11-alpha-hydroxyprogesterone n/a bmse000529 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000529 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000529 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 bmse000529 _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 bmse000529 1 temperature 298 K bmse000529 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000529 _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' bmse000529 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000529 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000529 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000529 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000529 2 Processing bmse000529 2 'Data analysis' bmse000529 2 'Peak picking' bmse000529 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000529 _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' bmse000529 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000529 3 'Peak picking' bmse000529 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000529 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000529 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000529 4 'Peak picking' bmse000529 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 bmse000529 _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 bmse000529 _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 bmse000529 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000529 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000529 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000529 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000529 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000529 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000529 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000529 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' bmse000529 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000529 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000529 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000529 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000529 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000529 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000529 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000529 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000529 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000529 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000529 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000529 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000529 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000529 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000529 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000529 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 bmse000529 _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 bmse000529 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000529 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 bmse000529 _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 bmse000529 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000529 1 3 '1D 13C' 1 $sample_1 bmse000529 1 4 '1D DEPT90' 1 $sample_1 bmse000529 1 5 '1D DEPT135' 1 $sample_1 bmse000529 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000529 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000529 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000529 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 bmse000529 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.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C17 C 13 55.817 1 C4 ? bmse000529 1 2 1 1 1 C21 C 13 44.608 1 C5 ? bmse000529 1 3 1 1 1 C15 C 13 35.416 1 C6 ? bmse000529 1 4 1 1 1 C19 C 13 59.426 1 C7 ? bmse000529 1 5 1 1 1 C20 C 13 40.412 1 C8 ? bmse000529 1 6 1 1 1 C11 C 13 50.876 1 C9 ? bmse000529 1 7 1 1 1 C16 C 13 63.595 1 C10 ? bmse000529 1 8 1 1 1 C18 C 13 69.294 1 C11 ? bmse000529 1 9 1 1 1 C7 C 13 24.711 1 C12 ? bmse000529 1 10 1 1 1 C5 C 13 34.065 1 C13 ? bmse000529 1 11 1 1 1 C6 C 13 23.412 1 C14 ? bmse000529 1 12 1 1 1 C13 C 13 171.479 1 C15 ? bmse000529 1 13 1 1 1 C3 C 13 14.978 1 C16 ? bmse000529 1 14 1 1 1 C4 C 13 32.009 1 C17 ? bmse000529 1 15 1 1 1 C9 C 13 37.973 1 C18 ? bmse000529 1 16 1 1 1 C2 C 13 18.773 1 C19 ? bmse000529 1 17 1 1 1 C12 C 13 209.323 1 C20 ? bmse000529 1 18 1 1 1 C8 C 13 34.658 1 C21 ? bmse000529 1 19 1 1 1 C10 C 13 125.015 1 C22 ? bmse000529 1 20 1 1 1 C14 C 13 200.734 1 C23 ? bmse000529 1 21 1 1 1 C1 C 13 31.846 1 C24 ? bmse000529 1 22 1 1 1 H51 H 1 1.261 4 H25 ? bmse000529 1 23 1 1 1 H49 H 1 2.376 4 H26 ? bmse000529 1 24 1 1 1 H53 H 1 1.139 4 H27 ? bmse000529 1 25 1 1 1 H47 H 1 2.190 4 H28 'ambiguity with H29' bmse000529 1 26 1 1 1 H48 H 1 1.729 4 H29 'ambiguity with H28' bmse000529 1 27 1 1 1 H50 H 1 2.569 1 H30 ? bmse000529 1 28 1 1 1 H52 H 1 4.040 1 H31 'strong coupling' bmse000529 1 29 1 1 1 H40 H 1 1.534 4 H32 'ambiguity with H33' bmse000529 1 30 1 1 1 H41 H 1 2.376 4 H33 'ambiguity with H32' bmse000529 1 31 1 1 1 H36 H 1 2.190 4 H34 'ambiguity with H35' bmse000529 1 32 1 1 1 H37 H 1 1.729 4 H35 'ambiguity with H34' bmse000529 1 33 1 1 1 H38 H 1 1.534 4 H36 'ambiguity with H37' bmse000529 1 34 1 1 1 H39 H 1 2.376 4 H37 'ambiguity with H36' bmse000529 1 35 1 1 1 H31 H 1 0.703 1 H38 ? bmse000529 1 36 1 1 1 H33 H 1 0.703 1 H39 ? bmse000529 1 37 1 1 1 H32 H 1 0.703 1 H40 ? bmse000529 1 38 1 1 1 H34 H 1 1.854 4 H41 'ambiguity with H42' bmse000529 1 39 1 1 1 H35 H 1 1.139 4 H42 'ambiguity with H41' bmse000529 1 40 1 1 1 H44 H 1 2.683 2 H43 'ambiguity with H43' bmse000529 1 41 1 1 1 H45 H 1 2.026 2 H44 'ambiguity with H42' bmse000529 1 42 1 1 1 H28 H 1 1.326 1 H45 ? bmse000529 1 43 1 1 1 H30 H 1 1.326 1 H46 ? bmse000529 1 44 1 1 1 H29 H 1 1.326 1 H47 ? bmse000529 1 45 1 1 1 H42 H 1 2.190 4 H48 'ambiguity with H49' bmse000529 1 46 1 1 1 H43 H 1 1.729 4 H49 'ambiguity with H48' bmse000529 1 47 1 1 1 H54 H 1 1.534 4 H50 'exchangeable proton' bmse000529 1 48 1 1 1 H46 H 1 5.739 1 H51 ? bmse000529 1 49 1 1 1 H26 H 1 2.142 1 H52 ? bmse000529 1 50 1 1 1 H25 H 1 2.142 1 H53 ? bmse000529 1 51 1 1 1 H27 H 1 2.142 1 H54 ? bmse000529 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 23 bmse000529 1 1 25 bmse000529 1 1 26 bmse000529 1 1 29 bmse000529 1 1 30 bmse000529 1 1 31 bmse000529 1 1 32 bmse000529 1 1 33 bmse000529 1 1 34 bmse000529 1 1 45 bmse000529 1 1 46 bmse000529 1 1 47 bmse000529 1 2 38 bmse000529 1 2 39 bmse000529 1 3 40 bmse000529 1 3 41 bmse000529 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 bmse000529 _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 bmse000529 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 bmse000529 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000529 1 2 bmse000529 1 3 bmse000529 1 4 bmse000529 1 5 bmse000529 1 6 bmse000529 1 7 bmse000529 1 8 bmse000529 1 9 bmse000529 1 10 bmse000529 1 11 bmse000529 1 12 bmse000529 1 13 bmse000529 1 14 bmse000529 1 15 bmse000529 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 bmse000529 1 2 1 integration bmse000529 1 3 1 integration bmse000529 1 4 1 integration bmse000529 1 5 5 integration bmse000529 1 6 1 integration bmse000529 1 7 3 integration bmse000529 1 8 1 integration bmse000529 1 9 1 integration bmse000529 1 10 2 integration bmse000529 1 11 3 integration bmse000529 1 12 3 integration bmse000529 1 13 2 integration bmse000529 1 14 2 integration bmse000529 1 15 3 integration bmse000529 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 5.737 s bmse000529 1 2 1 4.038 hpt bmse000529 1 3 1 2.681 m bmse000529 1 4 1 2.567 t bmse000529 1 5 1 2.374 m bmse000529 1 6 1 2.188 q bmse000529 1 7 1 2.140 s bmse000529 1 8 1 2.024 m bmse000529 1 9 1 1.852 m bmse000529 1 10 1 1.727 m bmse000529 1 11 1 1.532 m bmse000529 1 12 1 1.324 s bmse000529 1 13 1 1.259 m bmse000529 1 14 1 1.137 m bmse000529 1 15 1 0.701 s bmse000529 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 5.737 1 1 1 H46 bmse000529 1 2 1 4.038 1 1 1 H52 bmse000529 1 3 1 2.681 1 1 1 H44 bmse000529 1 3 1 2.681 1 1 1 H45 bmse000529 1 4 1 2.567 1 1 1 H50 bmse000529 1 5 1 2.374 1 1 1 H49 bmse000529 1 5 1 2.374 1 1 1 H47 bmse000529 1 5 1 2.374 1 1 1 H48 bmse000529 1 5 1 2.374 1 1 1 H40 bmse000529 1 5 1 2.374 1 1 1 H41 bmse000529 1 5 1 2.374 1 1 1 H36 bmse000529 1 5 1 2.374 1 1 1 H37 bmse000529 1 5 1 2.374 1 1 1 H38 bmse000529 1 5 1 2.374 1 1 1 H39 bmse000529 1 5 1 2.374 1 1 1 H42 bmse000529 1 5 1 2.374 1 1 1 H43 bmse000529 1 5 1 2.374 1 1 1 H54 bmse000529 1 6 1 2.188 1 1 1 H49 bmse000529 1 6 1 2.188 1 1 1 H47 bmse000529 1 6 1 2.188 1 1 1 H48 bmse000529 1 6 1 2.188 1 1 1 H40 bmse000529 1 6 1 2.188 1 1 1 H41 bmse000529 1 6 1 2.188 1 1 1 H36 bmse000529 1 6 1 2.188 1 1 1 H37 bmse000529 1 6 1 2.188 1 1 1 H38 bmse000529 1 6 1 2.188 1 1 1 H39 bmse000529 1 6 1 2.188 1 1 1 H42 bmse000529 1 6 1 2.188 1 1 1 H43 bmse000529 1 6 1 2.188 1 1 1 H54 bmse000529 1 7 1 2.140 1 1 1 H26 bmse000529 1 7 1 2.140 1 1 1 H25 bmse000529 1 7 1 2.140 1 1 1 H27 bmse000529 1 8 1 2.024 1 1 1 H44 bmse000529 1 8 1 2.024 1 1 1 H45 bmse000529 1 9 1 1.852 1 1 1 H34 bmse000529 1 9 1 1.852 1 1 1 H35 bmse000529 1 10 1 1.727 1 1 1 H49 bmse000529 1 10 1 1.727 1 1 1 H47 bmse000529 1 10 1 1.727 1 1 1 H48 bmse000529 1 10 1 1.727 1 1 1 H40 bmse000529 1 10 1 1.727 1 1 1 H41 bmse000529 1 10 1 1.727 1 1 1 H36 bmse000529 1 10 1 1.727 1 1 1 H37 bmse000529 1 10 1 1.727 1 1 1 H38 bmse000529 1 10 1 1.727 1 1 1 H39 bmse000529 1 10 1 1.727 1 1 1 H42 bmse000529 1 10 1 1.727 1 1 1 H43 bmse000529 1 10 1 1.727 1 1 1 H54 bmse000529 1 11 1 1.532 1 1 1 H49 bmse000529 1 11 1 1.532 1 1 1 H47 bmse000529 1 11 1 1.532 1 1 1 H48 bmse000529 1 11 1 1.532 1 1 1 H40 bmse000529 1 11 1 1.532 1 1 1 H41 bmse000529 1 11 1 1.532 1 1 1 H36 bmse000529 1 11 1 1.532 1 1 1 H37 bmse000529 1 11 1 1.532 1 1 1 H38 bmse000529 1 11 1 1.532 1 1 1 H39 bmse000529 1 11 1 1.532 1 1 1 H42 bmse000529 1 11 1 1.532 1 1 1 H43 bmse000529 1 11 1 1.532 1 1 1 H54 bmse000529 1 12 1 1.324 1 1 1 H28 bmse000529 1 12 1 1.324 1 1 1 H30 bmse000529 1 12 1 1.324 1 1 1 H29 bmse000529 1 13 1 1.259 1 1 1 H40 bmse000529 1 13 1 1.259 1 1 1 H41 bmse000529 1 13 1 1.259 1 1 1 H51 bmse000529 1 14 1 1.137 1 1 1 H34 bmse000529 1 14 1 1.137 1 1 1 H35 bmse000529 1 14 1 1.137 1 1 1 H53 bmse000529 1 15 1 0.701 1 1 1 H31 bmse000529 1 15 1 0.701 1 1 1 H33 bmse000529 1 15 1 0.701 1 1 1 H32 bmse000529 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000529 1 2 bmse000529 1 3 bmse000529 1 4 bmse000529 1 5 bmse000529 1 6 bmse000529 1 7 bmse000529 1 8 bmse000529 1 9 bmse000529 1 10 bmse000529 1 11 bmse000529 1 12 bmse000529 1 13 bmse000529 1 14 bmse000529 1 15 bmse000529 1 16 bmse000529 1 17 bmse000529 1 18 bmse000529 1 19 bmse000529 1 20 bmse000529 1 21 bmse000529 1 22 bmse000529 1 23 bmse000529 1 24 bmse000529 1 25 bmse000529 1 26 bmse000529 1 27 bmse000529 1 28 bmse000529 1 29 bmse000529 1 30 bmse000529 1 31 bmse000529 1 32 bmse000529 1 33 bmse000529 1 34 bmse000529 1 35 bmse000529 1 36 bmse000529 1 37 bmse000529 1 38 bmse000529 1 39 bmse000529 1 40 bmse000529 1 41 bmse000529 1 42 bmse000529 1 43 bmse000529 1 44 bmse000529 1 45 bmse000529 1 46 bmse000529 1 47 bmse000529 1 48 bmse000529 1 49 bmse000529 1 50 bmse000529 1 51 bmse000529 1 52 bmse000529 1 53 bmse000529 1 54 bmse000529 1 55 bmse000529 1 56 bmse000529 1 57 bmse000529 1 58 bmse000529 1 59 bmse000529 1 60 bmse000529 1 61 bmse000529 1 62 bmse000529 1 63 bmse000529 1 64 bmse000529 1 65 bmse000529 1 66 bmse000529 1 67 bmse000529 1 68 bmse000529 1 69 bmse000529 1 70 bmse000529 1 71 bmse000529 1 72 bmse000529 1 73 bmse000529 1 74 bmse000529 1 75 bmse000529 1 76 bmse000529 1 77 bmse000529 1 78 bmse000529 1 79 bmse000529 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 19.031 Height bmse000529 1 2 1.800 Height bmse000529 1 3 3.264 Height bmse000529 1 4 5.192 Height bmse000529 1 5 6.014 Height bmse000529 1 6 5.269 Height bmse000529 1 7 3.434 Height bmse000529 1 8 1.961 Height bmse000529 1 9 4.339 Height bmse000529 1 10 8.368 Height bmse000529 1 11 5.352 Height bmse000529 1 12 5.309 Height bmse000529 1 13 9.115 Height bmse000529 1 14 5.177 Height bmse000529 1 15 5.222 Height bmse000529 1 16 11.036 Height bmse000529 1 17 6.679 Height bmse000529 1 18 3.364 Height bmse000529 1 19 3.354 Height bmse000529 1 20 4.791 Height bmse000529 1 21 7.441 Height bmse000529 1 22 6.053 Height bmse000529 1 23 8.768 Height bmse000529 1 24 7.851 Height bmse000529 1 25 6.659 Height bmse000529 1 26 6.834 Height bmse000529 1 27 13.546 Height bmse000529 1 28 15.060 Height bmse000529 1 29 20.211 Height bmse000529 1 30 14.962 Height bmse000529 1 31 15.253 Height bmse000529 1 32 10.744 Height bmse000529 1 33 5.064 Height bmse000529 1 34 6.167 Height bmse000529 1 35 4.273 Height bmse000529 1 36 7.106 Height bmse000529 1 37 7.571 Height bmse000529 1 38 99.516 Height bmse000529 1 39 4.642 Height bmse000529 1 40 4.827 Height bmse000529 1 41 8.275 Height bmse000529 1 42 7.898 Height bmse000529 1 43 4.203 Height bmse000529 1 44 3.637 Height bmse000529 1 45 5.561 Height bmse000529 1 46 5.964 Height bmse000529 1 47 5.713 Height bmse000529 1 48 6.839 Height bmse000529 1 49 7.531 Height bmse000529 1 50 7.957 Height bmse000529 1 51 8.871 Height bmse000529 1 52 4.480 Height bmse000529 1 53 5.481 Height bmse000529 1 54 14.869 Height bmse000529 1 55 11.451 Height bmse000529 1 56 8.802 Height bmse000529 1 57 7.337 Height bmse000529 1 58 19.159 Height bmse000529 1 59 15.448 Height bmse000529 1 60 17.730 Height bmse000529 1 61 7.837 Height bmse000529 1 62 100.234 Height bmse000529 1 63 8.916 Height bmse000529 1 64 8.175 Height bmse000529 1 65 10.915 Height bmse000529 1 66 10.647 Height bmse000529 1 67 10.089 Height bmse000529 1 68 6.149 Height bmse000529 1 69 5.402 Height bmse000529 1 70 8.403 Height bmse000529 1 71 14.607 Height bmse000529 1 72 9.545 Height bmse000529 1 73 6.034 Height bmse000529 1 74 6.022 Height bmse000529 1 75 5.656 Height bmse000529 1 76 5.332 Height bmse000529 1 77 2.347 Height bmse000529 1 78 2.149 Height bmse000529 1 79 95.729 Height bmse000529 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 5.738 bmse000529 1 2 1 4.070 bmse000529 1 3 1 4.058 bmse000529 1 4 1 4.049 bmse000529 1 5 1 4.038 bmse000529 1 6 1 4.028 bmse000529 1 7 1 4.018 bmse000529 1 8 1 4.007 bmse000529 1 9 1 2.704 bmse000529 1 10 1 2.695 bmse000529 1 11 1 2.685 bmse000529 1 12 1 2.676 bmse000529 1 13 1 2.666 bmse000529 1 14 1 2.658 bmse000529 1 15 1 2.585 bmse000529 1 16 1 2.567 bmse000529 1 17 1 2.549 bmse000529 1 18 1 2.481 bmse000529 1 19 1 2.472 bmse000529 1 20 1 2.453 bmse000529 1 21 1 2.447 bmse000529 1 22 1 2.438 bmse000529 1 23 1 2.419 bmse000529 1 24 1 2.410 bmse000529 1 25 1 2.394 bmse000529 1 26 1 2.386 bmse000529 1 27 1 2.367 bmse000529 1 28 1 2.357 bmse000529 1 29 1 2.343 bmse000529 1 30 1 2.334 bmse000529 1 31 1 2.308 bmse000529 1 32 1 2.301 bmse000529 1 33 1 2.284 bmse000529 1 34 1 2.278 bmse000529 1 35 1 2.271 bmse000529 1 36 1 2.199 bmse000529 1 37 1 2.180 bmse000529 1 38 1 2.140 bmse000529 1 39 1 2.058 bmse000529 1 40 1 2.049 bmse000529 1 41 1 2.030 bmse000529 1 42 1 2.021 bmse000529 1 43 1 2.002 bmse000529 1 44 1 1.994 bmse000529 1 45 1 1.872 bmse000529 1 46 1 1.867 bmse000529 1 47 1 1.862 bmse000529 1 48 1 1.846 bmse000529 1 49 1 1.842 bmse000529 1 50 1 1.836 bmse000529 1 51 1 1.831 bmse000529 1 52 1 1.756 bmse000529 1 53 1 1.744 bmse000529 1 54 1 1.727 bmse000529 1 55 1 1.718 bmse000529 1 56 1 1.712 bmse000529 1 57 1 1.552 bmse000529 1 58 1 1.541 bmse000529 1 59 1 1.529 bmse000529 1 60 1 1.521 bmse000529 1 61 1 1.498 bmse000529 1 62 1 1.324 bmse000529 1 63 1 1.301 bmse000529 1 64 1 1.290 bmse000529 1 65 1 1.280 bmse000529 1 66 1 1.273 bmse000529 1 67 1 1.269 bmse000529 1 68 1 1.256 bmse000529 1 69 1 1.246 bmse000529 1 70 1 1.178 bmse000529 1 71 1 1.157 bmse000529 1 72 1 1.137 bmse000529 1 73 1 1.116 bmse000529 1 74 1 1.110 bmse000529 1 75 1 1.091 bmse000529 1 76 1 1.084 bmse000529 1 77 1 1.065 bmse000529 1 78 1 1.057 bmse000529 1 79 1 0.701 bmse000529 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 bmse000529 _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 bmse000529 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 bmse000529 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000529 2 2 bmse000529 2 3 bmse000529 2 4 bmse000529 2 5 bmse000529 2 6 bmse000529 2 7 bmse000529 2 8 bmse000529 2 9 bmse000529 2 10 bmse000529 2 11 bmse000529 2 12 bmse000529 2 13 bmse000529 2 14 bmse000529 2 15 bmse000529 2 16 bmse000529 2 17 bmse000529 2 18 bmse000529 2 19 bmse000529 2 20 bmse000529 2 21 bmse000529 2 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 1 208.862 s bmse000529 2 2 1 200.270 s bmse000529 2 3 1 171.015 s bmse000529 2 4 1 124.543 s bmse000529 2 5 1 68.816 s bmse000529 2 6 1 63.115 s bmse000529 2 7 1 58.947 s bmse000529 2 8 1 55.338 s bmse000529 2 9 1 50.395 s bmse000529 2 10 1 44.128 s bmse000529 2 11 1 39.934 s bmse000529 2 12 1 37.491 s bmse000529 2 13 1 34.933 s bmse000529 2 14 1 34.175 s bmse000529 2 15 1 33.579 s bmse000529 2 16 1 31.526 s bmse000529 2 17 1 31.366 s bmse000529 2 18 1 24.227 s bmse000529 2 19 1 22.932 s bmse000529 2 20 1 18.289 s bmse000529 2 21 1 14.493 s bmse000529 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 1 208.862 1 1 1 C12 bmse000529 2 2 1 200.270 1 1 1 C14 bmse000529 2 3 1 171.015 1 1 1 C13 bmse000529 2 4 1 124.543 1 1 1 C10 bmse000529 2 5 1 68.816 1 1 1 C18 bmse000529 2 6 1 63.115 1 1 1 C16 bmse000529 2 7 1 58.947 1 1 1 C19 bmse000529 2 8 1 55.338 1 1 1 C17 bmse000529 2 9 1 50.395 1 1 1 C11 bmse000529 2 10 1 44.128 1 1 1 C21 bmse000529 2 11 1 39.934 1 1 1 C20 bmse000529 2 12 1 37.491 1 1 1 C9 bmse000529 2 13 1 34.933 1 1 1 C15 bmse000529 2 14 1 34.175 1 1 1 C8 bmse000529 2 15 1 33.579 1 1 1 C5 bmse000529 2 16 1 31.526 1 1 1 C4 bmse000529 2 17 1 31.366 1 1 1 C1 bmse000529 2 18 1 24.227 1 1 1 C7 bmse000529 2 19 1 22.932 1 1 1 C6 bmse000529 2 20 1 18.289 1 1 1 C2 bmse000529 2 21 1 14.493 1 1 1 C3 bmse000529 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000529 2 2 bmse000529 2 3 bmse000529 2 4 bmse000529 2 5 bmse000529 2 6 bmse000529 2 7 bmse000529 2 8 bmse000529 2 9 bmse000529 2 10 bmse000529 2 11 bmse000529 2 12 bmse000529 2 13 bmse000529 2 14 bmse000529 2 15 bmse000529 2 16 bmse000529 2 17 bmse000529 2 18 bmse000529 2 19 bmse000529 2 20 bmse000529 2 21 bmse000529 2 22 bmse000529 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 38.525 Height bmse000529 2 2 45.781 Height bmse000529 2 3 40.384 Height bmse000529 2 4 90.982 Height bmse000529 2 5 84.751 Height bmse000529 2 6 72.560 Height bmse000529 2 7 87.420 Height bmse000529 2 8 94.246 Height bmse000529 2 9 60.760 Height bmse000529 2 10 42.716 Height bmse000529 2 11 57.408 Height bmse000529 2 12 55.206 Height bmse000529 2 13 68.650 Height bmse000529 2 14 61.507 Height bmse000529 2 15 54.025 Height bmse000529 2 16 67.978 Height bmse000529 2 17 28.577 Height bmse000529 2 18 71.805 Height bmse000529 2 19 53.597 Height bmse000529 2 20 91.477 Height bmse000529 2 21 51.231 Height bmse000529 2 22 51.559 Height bmse000529 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 1 208.864 bmse000529 2 2 1 200.281 bmse000529 2 3 1 171.017 bmse000529 2 4 1 124.559 bmse000529 2 5 1 68.838 bmse000529 2 6 1 63.131 bmse000529 2 7 1 58.966 bmse000529 2 8 1 55.358 bmse000529 2 9 1 50.408 bmse000529 2 10 1 44.140 bmse000529 2 11 1 39.951 bmse000529 2 12 1 37.513 bmse000529 2 13 1 34.957 bmse000529 2 14 1 34.198 bmse000529 2 15 1 33.597 bmse000529 2 16 1 31.550 bmse000529 2 17 1 31.376 bmse000529 2 18 1 24.253 bmse000529 2 19 1 22.944 bmse000529 2 20 1 18.315 bmse000529 2 21 1 14.521 bmse000529 2 22 1 14.507 bmse000529 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 bmse000529 _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 bmse000529 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 bmse000529 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000529 3 2 bmse000529 3 3 bmse000529 3 4 bmse000529 3 5 bmse000529 3 6 bmse000529 3 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 1 124.544 s bmse000529 3 2 1 68.820 s bmse000529 3 3 1 63.121 s bmse000529 3 4 1 58.946 s bmse000529 3 5 1 55.341 s bmse000529 3 6 1 34.939 s bmse000529 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 1 124.544 1 1 1 C10 bmse000529 3 2 1 68.820 1 1 1 C18 bmse000529 3 3 1 63.121 1 1 1 C16 bmse000529 3 4 1 58.946 1 1 1 C19 bmse000529 3 5 1 55.341 1 1 1 C17 bmse000529 3 6 1 34.939 1 1 1 C15 bmse000529 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 bmse000529 _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 bmse000529 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 bmse000529 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000529 4 2 bmse000529 4 3 bmse000529 4 4 bmse000529 4 5 bmse000529 4 6 bmse000529 4 7 bmse000529 4 8 bmse000529 4 9 bmse000529 4 10 bmse000529 4 11 bmse000529 4 12 bmse000529 4 13 bmse000529 4 14 bmse000529 4 15 bmse000529 4 16 bmse000529 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 124.543 positive s bmse000529 4 2 1 68.819 positive s bmse000529 4 3 1 63.120 positive s bmse000529 4 4 1 58.945 positive s bmse000529 4 5 1 55.340 positive s bmse000529 4 6 1 50.399 negative s bmse000529 4 7 1 37.496 negative s bmse000529 4 8 1 34.938 positive s bmse000529 4 9 1 34.179 negative s bmse000529 4 10 1 33.589 negative s bmse000529 4 11 1 31.530 negative s bmse000529 4 12 1 31.368 positive s bmse000529 4 13 1 24.228 negative s bmse000529 4 14 1 22.928 negative s bmse000529 4 15 1 18.290 positive s bmse000529 4 16 1 14.494 positive s bmse000529 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 1 124.543 1 1 1 C10 bmse000529 4 2 1 68.819 1 1 1 C18 bmse000529 4 3 1 63.120 1 1 1 C16 bmse000529 4 4 1 58.945 1 1 1 C19 bmse000529 4 5 1 55.340 1 1 1 C17 bmse000529 4 6 1 50.399 1 1 1 C11 bmse000529 4 7 1 37.496 1 1 1 C9 bmse000529 4 8 1 34.938 1 1 1 C15 bmse000529 4 9 1 34.179 1 1 1 C8 bmse000529 4 10 1 33.589 1 1 1 C5 bmse000529 4 11 1 31.530 1 1 1 C4 bmse000529 4 12 1 31.368 1 1 1 C1 bmse000529 4 13 1 24.228 1 1 1 C7 bmse000529 4 14 1 22.928 1 1 1 C6 bmse000529 4 15 1 18.290 1 1 1 C2 bmse000529 4 16 1 14.494 1 1 1 C3 bmse000529 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 bmse000529 _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' 4699.24812030075 bmse000529 5 2 C 13 'Full C' 21367.5213675214 bmse000529 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 bmse000529 5 3 $software_3 bmse000529 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000529 5 2 bmse000529 5 3 bmse000529 5 4 bmse000529 5 5 bmse000529 5 6 bmse000529 5 7 bmse000529 5 8 bmse000529 5 9 bmse000529 5 10 bmse000529 5 11 bmse000529 5 12 bmse000529 5 13 bmse000529 5 14 bmse000529 5 15 bmse000529 5 16 bmse000529 5 17 bmse000529 5 18 bmse000529 5 19 bmse000529 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 5.739 bmse000529 5 1 2 124.913 bmse000529 5 2 1 4.038 bmse000529 5 2 2 69.287 bmse000529 5 3 1 2.567 bmse000529 5 3 2 63.353 bmse000529 5 4 1 1.157 bmse000529 5 4 2 59.378 bmse000529 5 5 1 1.290 bmse000529 5 5 2 55.402 bmse000529 5 6 1 2.358 bmse000529 5 6 2 50.745 bmse000529 5 7 1 2.681 bmse000529 5 7 2 37.712 bmse000529 5 8 1 2.025 bmse000529 5 8 2 37.712 bmse000529 5 9 1 1.548 bmse000529 5 9 2 35.567 bmse000529 5 10 1 2.378 bmse000529 5 10 2 34.220 bmse000529 5 11 1 1.855 bmse000529 5 11 2 31.847 bmse000529 5 12 1 1.098 bmse000529 5 12 2 31.847 bmse000529 5 13 1 2.142 bmse000529 5 13 2 31.596 bmse000529 5 14 1 1.277 bmse000529 5 14 2 24.464 bmse000529 5 15 1 1.720 bmse000529 5 15 2 24.464 bmse000529 5 16 1 2.195 bmse000529 5 16 2 23.337 bmse000529 5 17 1 1.731 bmse000529 5 17 2 23.337 bmse000529 5 18 1 1.329 bmse000529 5 18 2 18.620 bmse000529 5 19 1 0.705 bmse000529 5 19 2 15.030 bmse000529 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 5.739 1 1 1 H46 ? bmse000529 5 1 2 124.913 1 1 1 C10 ? bmse000529 5 2 1 4.038 1 1 1 H52 ? bmse000529 5 2 2 69.287 1 1 1 C18 'Long range coupling with peak(s) to c7, 9' bmse000529 5 3 1 2.567 1 1 1 H50 ? bmse000529 5 3 2 63.353 1 1 1 C16 ? bmse000529 5 4 1 1.157 1 1 1 H53 ? bmse000529 5 4 2 59.378 1 1 1 C19 'Long range coupling with peak(s) to c 6' bmse000529 5 5 1 1.290 1 1 1 H51 ? bmse000529 5 5 2 55.402 1 1 1 C17 'Long range coupling with peak(s) to c 6' bmse000529 5 6 1 2.358 1 1 1 H47 ? bmse000529 5 6 1 2.358 1 1 1 H48 ? bmse000529 5 6 2 50.745 1 1 1 C11 ? bmse000529 5 7 1 2.681 1 1 1 H44 ? bmse000529 5 7 1 2.681 1 1 1 H45 ? bmse000529 5 7 2 37.712 1 1 1 C9 ? bmse000529 5 8 1 2.025 1 1 1 H44 ? bmse000529 5 8 1 2.025 1 1 1 H45 ? bmse000529 5 8 2 37.712 1 1 1 C9 ? bmse000529 5 9 1 1.548 1 1 1 H49 ? bmse000529 5 9 2 35.567 1 1 1 C15 ? bmse000529 5 10 1 2.378 1 1 1 H36 ? bmse000529 5 10 1 2.378 1 1 1 H37 ? bmse000529 5 10 1 2.378 1 1 1 H42 ? bmse000529 5 10 1 2.378 1 1 1 H43 ? bmse000529 5 10 2 34.220 1 1 1 C5 'broad peak' bmse000529 5 10 2 34.220 1 1 1 C8 'broad peak' bmse000529 5 11 1 1.855 1 1 1 H34 ? bmse000529 5 11 1 1.855 1 1 1 H35 ? bmse000529 5 11 2 31.847 1 1 1 C4 ? bmse000529 5 12 1 1.098 1 1 1 H34 ? bmse000529 5 12 1 1.098 1 1 1 H35 ? bmse000529 5 12 2 31.847 1 1 1 C4 ? bmse000529 5 13 1 2.142 1 1 1 H26 ? bmse000529 5 13 1 2.142 1 1 1 H25 ? bmse000529 5 13 1 2.142 1 1 1 H27 ? bmse000529 5 13 2 31.596 1 1 1 C1 ? bmse000529 5 14 1 1.277 1 1 1 H40 ? bmse000529 5 14 1 1.277 1 1 1 H41 ? bmse000529 5 14 2 24.464 1 1 1 C7 ? bmse000529 5 15 1 1.720 1 1 1 H40 ? bmse000529 5 15 1 1.720 1 1 1 H41 ? bmse000529 5 15 2 24.464 1 1 1 C7 ? bmse000529 5 16 1 2.195 1 1 1 H38 'Long range coupling with peak(s) to c 10, 12' bmse000529 5 16 1 2.195 1 1 1 H39 'Long range coupling with peak(s) to c 10, 12' bmse000529 5 16 2 23.337 1 1 1 C6 ? bmse000529 5 17 1 1.731 1 1 1 H38 ? bmse000529 5 17 1 1.731 1 1 1 H39 ? bmse000529 5 17 2 23.337 1 1 1 C6 ? bmse000529 5 18 1 1.329 1 1 1 H28 ? bmse000529 5 18 1 1.329 1 1 1 H30 ? bmse000529 5 18 1 1.329 1 1 1 H29 ? bmse000529 5 18 2 18.620 1 1 1 C2 ? bmse000529 5 19 1 0.705 1 1 1 H31 ? bmse000529 5 19 1 0.705 1 1 1 H33 ? bmse000529 5 19 1 0.705 1 1 1 H32 ? bmse000529 5 19 2 15.030 1 1 1 C3 ? bmse000529 5 stop_ save_