data_bmse000669 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000669 _Entry.Title corticosterone _Entry.Version_type update _Entry.Submission_date 2010-01-04 _Entry.Accession_date 2010-01-04 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-01-04 _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/BMSE000669 _Entry.BMRB_internal_directory_name corticosterone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000669 2 Mark Anderson E. bmse000669 3 John Markley L. bmse000669 4 Ravi Rapolu ? bmse000669 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 bmse000669 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000669 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 bmse000669 '1H chemical shifts' 29 bmse000669 '1H chemical shifts' 29 bmse000669 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-01-04 2010-01-04 original BMRB 'Original spectra from MMC' bmse000669 2 2010-05-04 2010-01-04 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000669 3 2010-05-18 2010-01-04 update Author 'removed previous assignments, previous spectral peaks' bmse000669 4 2010-05-18 2010-01-04 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000669 5 2010-11-12 2010-01-04 update BMRB 'Reset sweep widths to those found in parameter files' bmse000669 6 2010-11-12 2010-01-04 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000669 7 2010-11-30 2010-01-04 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000669 8 2011-03-04 2010-01-04 update BMRB 'Fixed peak list ID issue' bmse000669 9 2011-04-04 2010-01-04 update BMRB 'Added Provenance tag to chem_comp' bmse000669 10 2011-04-11 2010-01-04 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000669 11 2011-09-09 2010-01-04 update BMRB 'Brought up to date with latest Dictionary' bmse000669 12 2011-12-14 2010-01-04 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000669 13 2011-12-16 2010-01-04 update BMRB 'Standardized solvent' bmse000669 14 2012-09-13 2010-01-04 update BMRB 'Added PubChem SID 111677807 to database loop' bmse000669 15 2012-10-17 2010-01-04 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000669 16 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000669 17 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000669 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000669 _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. bmse000669 1 2 T. Barrett T. ? bmse000669 1 3 D. Benson D. A. bmse000669 1 4 S. Bryant S. H. bmse000669 1 5 K. Canese K. ? bmse000669 1 6 V. Chetvenin V. ? bmse000669 1 7 D. Church D. M. bmse000669 1 8 M. DiCuccio M. ? bmse000669 1 9 R. Edgar R. ? bmse000669 1 10 S. Federhen S. ? bmse000669 1 11 L. Geer L. Y. bmse000669 1 12 W. Helmberg W. ? bmse000669 1 13 Y. Kapustin Y. ? bmse000669 1 14 D. Kenton D. L. bmse000669 1 15 O. Khovayko O. ? bmse000669 1 16 D. Lipman D. J. bmse000669 1 17 T. Madden T. L. bmse000669 1 18 D. Maglott D. R. bmse000669 1 19 J. Ostell J. ? bmse000669 1 20 K. Pruitt K. D. bmse000669 1 21 G. Schuler G. D. bmse000669 1 22 L. Schriml L. M. bmse000669 1 23 E. Sequeira E. ? bmse000669 1 24 S. Sherry S. T. bmse000669 1 25 K. Sirotkin K. ? bmse000669 1 26 A. Souvorov A. ? bmse000669 1 27 G. Starchenko G. ? bmse000669 1 28 T. Suzek T. O. bmse000669 1 29 R. Tatusov R. ? bmse000669 1 30 T. Tatusova T. A. bmse000669 1 31 L. Bagner L. ? bmse000669 1 32 E. Yaschenko E. ? bmse000669 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000669 _Assembly.ID 1 _Assembly.Name corticosterone _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 corticosterone 1 $corticosterone yes native no no bmse000669 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_corticosterone _Entity.Sf_category entity _Entity.Sf_framecode corticosterone _Entity.Entry_ID bmse000669 _Entity.ID 1 _Entity.Name corticosterone _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 bmse000669 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 bmse000669 _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 $corticosterone n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000669 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 bmse000669 _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 $corticosterone 'chemical synthesis' bmse000669 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 bmse000669 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name corticosterone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000669 _Chem_comp.InChI_code InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C21 H30 O4' _Chem_comp.Formula_weight 346.4605 _Chem_comp.Formula_mono_iso_wt_nat 346.2144094514 _Chem_comp.Formula_mono_iso_wt_13C 367.2848610452 _Chem_comp.Formula_mono_iso_wt_15N 346.2144094514 _Chem_comp.Formula_mono_iso_wt_13C_15N 367.2848610452 _Chem_comp.Image_file_name bmse000669.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000669.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 "Reichstein's Substance H" synonym bmse000669 1 CORT synonym bmse000669 1 "Kendall's compound B" synonym bmse000669 1 ; (11beta)-11,21-dihydroxypregn-4-ene-3,20-dione; 11beta,21-Dihydroxy-4-pregnene-3,20-dione; 11beta,21-dihydroxyprogesterone; 17-deoxycortisol; CORTICOSTERONE; Corticosterone; Kendall's compound B; Reichstein's substance H; corticosterone ; synonym bmse000669 1 11beta,21-dihydroxyprogesterone synonym bmse000669 1 "Reichstein's substance H" synonym bmse000669 1 11beta,21-Dihydroxyprogesterone synonym bmse000669 1 17-deoxycortisol synonym bmse000669 1 11beta,21-Dihydroxy-4-pregnene-3,20-dione synonym bmse000669 1 "Kendall's Compound B" synonym bmse000669 1 (11beta)-11,21-dihydroxypregn-4-ene-3,20-dione synonym bmse000669 1 11beta,21-dihydroxypregn-4-ene-3,20-dione synonym bmse000669 1 4-Pregnene-11beta,21-diol-3,20-dione synonym bmse000669 1 Corticosterone synonym bmse000669 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/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 ; INCHI na na bmse000669 1 InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 INCHI ALATIS 3.003 bmse000669 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,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_NAME bmse000669 1 ; (8S,9S,10R,11S,13S,14S,17S)-17-glycoloyl-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 bmse000669 1 ; (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000669 1 ; (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_CAS_NAME bmse000669 1 ; (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000669 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O bmse000669 1 isomeric C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O bmse000669 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 0.7792 1 bmse000669 1 O25 O 7.9821 2.2787 2 bmse000669 1 O23 O 2.0000 -2.7732 3 bmse000669 1 O22 O 9.9391 2.6912 4 bmse000669 1 C15 C 7.3931 -0.7208 5 bmse000669 1 C21 C 7.3931 0.2792 6 bmse000669 1 C14 C 6.5271 -1.2208 7 bmse000669 1 C19 C 5.6610 -0.7208 8 bmse000669 1 C20 C 4.7510 -1.2277 9 bmse000669 1 C10 C 6.5271 0.7792 10 bmse000669 1 C16 C 8.3393 0.5839 11 bmse000669 1 C17 C 5.6610 0.2792 12 bmse000669 1 C5 C 8.3393 -1.0256 13 bmse000669 1 C4 C 6.5431 -2.2624 14 bmse000669 1 C6 C 8.9229 -0.2208 15 bmse000669 1 C12 C 4.7430 -2.2693 16 bmse000669 1 C2 C 7.3931 1.2792 17 bmse000669 1 C3 C 5.6451 -2.7901 18 bmse000669 1 C8 C 3.8242 -0.6636 19 bmse000669 1 C1 C 4.7587 -0.2277 20 bmse000669 1 C18 C 8.6500 1.5344 21 bmse000669 1 C7 C 2.8763 -1.1916 22 bmse000669 1 C9 C 3.8076 -2.8190 23 bmse000669 1 C13 C 2.8680 -2.2765 24 bmse000669 1 C11 C 9.6285 1.7406 25 bmse000669 1 H50 H 7.4830 -1.5661 26 bmse000669 1 H49 H 7.2664 -1.6402 27 bmse000669 1 H53 H 6.3972 -0.2958 28 bmse000669 1 H45 H 6.9256 1.2541 29 bmse000669 1 H46 H 6.1285 1.2541 30 bmse000669 1 H51 H 7.9019 1.0233 31 bmse000669 1 H52 H 5.6610 0.8992 32 bmse000669 1 H36 H 8.0883 -1.5925 33 bmse000669 1 H37 H 8.8767 -1.3348 34 bmse000669 1 H34 H 6.7612 -2.8427 35 bmse000669 1 H35 H 7.1523 -2.1469 36 bmse000669 1 H38 H 9.3838 -0.6356 37 bmse000669 1 H39 H 9.3838 0.1939 38 bmse000669 1 H29 H 8.0131 1.2792 39 bmse000669 1 H31 H 7.3931 1.8992 40 bmse000669 1 H30 H 6.7731 1.2792 41 bmse000669 1 H32 H 5.2478 -3.2661 42 bmse000669 1 H33 H 6.0460 -3.2630 43 bmse000669 1 H42 H 4.2324 -0.1969 44 bmse000669 1 H43 H 3.4343 -0.1816 45 bmse000669 1 H26 H 5.3787 -0.2325 46 bmse000669 1 H28 H 4.7635 0.3923 47 bmse000669 1 H27 H 4.1388 -0.2229 48 bmse000669 1 H40 H 2.6718 -0.6063 49 bmse000669 1 H41 H 2.2647 -1.2929 50 bmse000669 1 H55 H 4.7950 1.3992 51 bmse000669 1 H44 H 3.8100 -3.4390 52 bmse000669 1 H47 H 9.6490 1.1210 53 bmse000669 1 H48 H 10.2423 1.6533 54 bmse000669 1 H54 H 10.5458 2.8190 55 bmse000669 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 bmse000669 1 O25 O2 BMRB bmse000669 1 O23 O3 BMRB bmse000669 1 O22 O4 BMRB bmse000669 1 C15 C5 BMRB bmse000669 1 C21 C6 BMRB bmse000669 1 C14 C7 BMRB bmse000669 1 C19 C8 BMRB bmse000669 1 C20 C9 BMRB bmse000669 1 C10 C10 BMRB bmse000669 1 C16 C11 BMRB bmse000669 1 C17 C12 BMRB bmse000669 1 C5 C13 BMRB bmse000669 1 C4 C14 BMRB bmse000669 1 C6 C15 BMRB bmse000669 1 C12 C16 BMRB bmse000669 1 C2 C17 BMRB bmse000669 1 C3 C18 BMRB bmse000669 1 C8 C19 BMRB bmse000669 1 C1 C20 BMRB bmse000669 1 C18 C21 BMRB bmse000669 1 C7 C22 BMRB bmse000669 1 C9 C23 BMRB bmse000669 1 C13 C24 BMRB bmse000669 1 C11 C25 BMRB bmse000669 1 H50 H26 BMRB bmse000669 1 H49 H27 BMRB bmse000669 1 H53 H28 BMRB bmse000669 1 H45 H29 BMRB bmse000669 1 H46 H30 BMRB bmse000669 1 H51 H31 BMRB bmse000669 1 H52 H32 BMRB bmse000669 1 H36 H33 BMRB bmse000669 1 H37 H34 BMRB bmse000669 1 H34 H35 BMRB bmse000669 1 H35 H36 BMRB bmse000669 1 H38 H37 BMRB bmse000669 1 H39 H38 BMRB bmse000669 1 H29 H39 BMRB bmse000669 1 H31 H40 BMRB bmse000669 1 H30 H41 BMRB bmse000669 1 H32 H42 BMRB bmse000669 1 H33 H43 BMRB bmse000669 1 H42 H44 BMRB bmse000669 1 H43 H45 BMRB bmse000669 1 H26 H46 BMRB bmse000669 1 H28 H47 BMRB bmse000669 1 H27 H48 BMRB bmse000669 1 H40 H49 BMRB bmse000669 1 H41 H50 BMRB bmse000669 1 H55 H51 BMRB bmse000669 1 H44 H52 BMRB bmse000669 1 H47 H53 BMRB bmse000669 1 H48 H54 BMRB bmse000669 1 H54 H55 BMRB bmse000669 1 O24 O24 ALATIS bmse000669 1 O25 O25 ALATIS bmse000669 1 O23 O23 ALATIS bmse000669 1 O22 O22 ALATIS bmse000669 1 C15 C15 ALATIS bmse000669 1 C21 C21 ALATIS bmse000669 1 C14 C14 ALATIS bmse000669 1 C19 C19 ALATIS bmse000669 1 C20 C20 ALATIS bmse000669 1 C10 C10 ALATIS bmse000669 1 C16 C16 ALATIS bmse000669 1 C17 C17 ALATIS bmse000669 1 C5 C5 ALATIS bmse000669 1 C4 C4 ALATIS bmse000669 1 C6 C6 ALATIS bmse000669 1 C12 C12 ALATIS bmse000669 1 C2 C2 ALATIS bmse000669 1 C3 C3 ALATIS bmse000669 1 C8 C8 ALATIS bmse000669 1 C1 C1 ALATIS bmse000669 1 C18 C18 ALATIS bmse000669 1 C7 C7 ALATIS bmse000669 1 C9 C9 ALATIS bmse000669 1 C13 C13 ALATIS bmse000669 1 C11 C11 ALATIS bmse000669 1 H50 H50 ALATIS bmse000669 1 H49 H49 ALATIS bmse000669 1 H53 H53 ALATIS bmse000669 1 H45 H45 ALATIS bmse000669 1 H46 H46 ALATIS bmse000669 1 H51 H51 ALATIS bmse000669 1 H52 H52 ALATIS bmse000669 1 H36 H36 ALATIS bmse000669 1 H37 H37 ALATIS bmse000669 1 H34 H34 ALATIS bmse000669 1 H35 H35 ALATIS bmse000669 1 H38 H38 ALATIS bmse000669 1 H39 H39 ALATIS bmse000669 1 H29 H29 ALATIS bmse000669 1 H31 H31 ALATIS bmse000669 1 H30 H30 ALATIS bmse000669 1 H32 H32 ALATIS bmse000669 1 H33 H33 ALATIS bmse000669 1 H42 H42 ALATIS bmse000669 1 H43 H43 ALATIS bmse000669 1 H26 H26 ALATIS bmse000669 1 H28 H28 ALATIS bmse000669 1 H27 H27 ALATIS bmse000669 1 H40 H40 ALATIS bmse000669 1 H41 H41 ALATIS bmse000669 1 H55 H55 ALATIS bmse000669 1 H44 H44 ALATIS bmse000669 1 H47 H47 ALATIS bmse000669 1 H48 H48 ALATIS bmse000669 1 H54 H54 ALATIS bmse000669 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 C17 O24 bmse000669 1 2 covalent SING O24 H55 bmse000669 1 3 covalent DOUB O25 C18 bmse000669 1 4 covalent DOUB O23 C13 bmse000669 1 5 covalent SING O22 C11 bmse000669 1 6 covalent SING O22 H54 bmse000669 1 7 covalent SING C15 C21 bmse000669 1 8 covalent SING C15 C14 bmse000669 1 9 covalent SING C15 C5 bmse000669 1 10 covalent SING C15 H50 bmse000669 1 11 covalent SING C21 C10 bmse000669 1 12 covalent SING C21 C16 bmse000669 1 13 covalent SING C21 C2 bmse000669 1 14 covalent SING C14 C19 bmse000669 1 15 covalent SING C14 C4 bmse000669 1 16 covalent SING C14 H49 bmse000669 1 17 covalent SING C19 C20 bmse000669 1 18 covalent SING C19 C17 bmse000669 1 19 covalent SING C19 H53 bmse000669 1 20 covalent SING C20 C12 bmse000669 1 21 covalent SING C20 C8 bmse000669 1 22 covalent SING C20 C1 bmse000669 1 23 covalent SING C10 C17 bmse000669 1 24 covalent SING C10 H45 bmse000669 1 25 covalent SING C10 H46 bmse000669 1 26 covalent SING C16 C6 bmse000669 1 27 covalent SING C16 C18 bmse000669 1 28 covalent SING C16 H51 bmse000669 1 29 covalent SING C17 H52 bmse000669 1 30 covalent SING C5 C6 bmse000669 1 31 covalent SING C5 H36 bmse000669 1 32 covalent SING C5 H37 bmse000669 1 33 covalent SING C4 C3 bmse000669 1 34 covalent SING C4 H34 bmse000669 1 35 covalent SING C4 H35 bmse000669 1 36 covalent SING C6 H38 bmse000669 1 37 covalent SING C6 H39 bmse000669 1 38 covalent SING C12 C3 bmse000669 1 39 covalent DOUB C12 C9 bmse000669 1 40 covalent SING C2 H29 bmse000669 1 41 covalent SING C2 H31 bmse000669 1 42 covalent SING C2 H30 bmse000669 1 43 covalent SING C3 H32 bmse000669 1 44 covalent SING C3 H33 bmse000669 1 45 covalent SING C8 C7 bmse000669 1 46 covalent SING C8 H42 bmse000669 1 47 covalent SING C8 H43 bmse000669 1 48 covalent SING C1 H26 bmse000669 1 49 covalent SING C1 H28 bmse000669 1 50 covalent SING C1 H27 bmse000669 1 51 covalent SING C18 C11 bmse000669 1 52 covalent SING C7 C13 bmse000669 1 53 covalent SING C7 H40 bmse000669 1 54 covalent SING C7 H41 bmse000669 1 55 covalent SING C9 C13 bmse000669 1 56 covalent SING C9 H44 bmse000669 1 57 covalent SING C11 H47 bmse000669 1 58 covalent SING C11 H48 bmse000669 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 111677807 sid corticosterone 'matching entry' bmse000669 1 no PubChem 5753 cid corticosterone 'matching entry' bmse000669 1 no PubChem 56313244 sid corticosterone 'matching entry' bmse000669 1 no PubChem 5219 sid corticosterone 'matching entry' bmse000669 1 no PubChem 85300849 sid corticosterone 'matching entry' bmse000669 1 no PubChem 24278302 sid corticosterone 'matching entry' bmse000669 1 no PubChem 8143631 sid corticosterone 'matching entry' bmse000669 1 no PubChem 48018879 sid corticosterone 'matching entry' bmse000669 1 no 'CAS Registry' 50-22-6 'registry number' corticosterone 'matching entry' bmse000669 1 no Sigma-Aldrich C2505_SIGMA ? corticosterone 'matching entry' bmse000669 1 no ChEBI CHEBI:16827 ? corticosterone 'matching entry' bmse000669 1 no 'EPA DSSTox' 48169 ? corticosterone 'matching entry' bmse000669 1 no ChemBank BSPBio_000444 ? corticosterone 'matching entry' bmse000669 1 no LipidMAPS LMST02030186 ? corticosterone 'matching entry' bmse000669 1 no KEGG C02140 'compound ID' corticosterone 'matching entry' bmse000669 1 yes MMCD cq_01355 ? corticosterone 'matching entry' bmse000669 1 yes MDL MFCD00037715 ? corticosterone 'matching entry' bmse000669 1 no PDB C0R 'Chemical Component' corticosterone 'matching entry' bmse000669 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 bmse000669 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000669 _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 corticosterone 'natural abundance' 1 $corticosterone Solute Saturated 1 Sigma corticosterone n/a bmse000669 1 2 acetone '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000669 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000669 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 bmse000669 _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 bmse000669 1 temperature 298 K bmse000669 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000669 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000669 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000669 1 Processing bmse000669 1 'Data analysis' bmse000669 1 'Peak picking' bmse000669 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000669 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000669 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000669 2 Processing bmse000669 2 'Data analysis' bmse000669 2 'Peak picking' bmse000669 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000669 _Software.ID 3 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000669 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000669 3 'Peak picking' bmse000669 3 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 bmse000669 _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 bmse000669 _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 bmse000669 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000669 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000669 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000669 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000669 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000669 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000669 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000669 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' bmse000669 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000669 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000669 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000669 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000669 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000669 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000669 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000669 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000669 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000669 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000669 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000669 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000669 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000669 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000669 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000669 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 bmse000669 _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 bmse000669 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000669 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 bmse000669 _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 bmse000669 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000669 1 3 '1D 13C' 1 $sample_1 bmse000669 1 4 '1D DEPT90' 1 $sample_1 bmse000669 1 5 '1D DEPT135' 1 $sample_1 bmse000669 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000669 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000669 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000669 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 bmse000669 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 C15 C 13 58.312 1 C5 bmse000669 1 2 1 1 1 C21 C 13 44.37 1 C6 bmse000669 1 3 1 1 1 C14 C 13 32.381 1 C7 bmse000669 1 4 1 1 1 C19 C 13 57.06 1 C8 bmse000669 1 5 1 1 1 C20 C 13 40.073 1 C9 bmse000669 1 6 1 1 1 C10 C 13 48.133 1 C10 bmse000669 1 7 1 1 1 C16 C 13 59.736 1 C11 bmse000669 1 8 1 1 1 C17 C 13 68.074 1 C12 bmse000669 1 9 1 1 1 C5 C 13 25.133 1 C13 bmse000669 1 10 1 1 1 C4 C 13 33.694 1 C14 bmse000669 1 11 1 1 1 C6 C 13 22.923 1 C15 bmse000669 1 12 1 1 1 C12 C 13 172.361 1 C16 bmse000669 1 13 1 1 1 C2 C 13 16.189 1 C17 bmse000669 1 14 1 1 1 C3 C 13 32.573 1 C18 bmse000669 1 15 1 1 1 C8 C 13 35.578 1 C19 bmse000669 1 16 1 1 1 C1 C 13 21.247 1 C20 bmse000669 1 17 1 1 1 C18 C 13 210.652 1 C21 bmse000669 1 18 1 1 1 C7 C 13 34.419 1 C22 bmse000669 1 19 1 1 1 C9 C 13 122.648 1 C23 bmse000669 1 20 1 1 1 C13 C 13 198.381 1 C24 bmse000669 1 21 1 1 1 C11 C 13 69.836 1 C25 bmse000669 1 22 1 1 1 H50 H 1 1.22 1 H26 bmse000669 1 23 1 1 1 H49 H 1 2.865 4 H27 bmse000669 1 24 1 1 1 H53 H 1 1.069 1 H28 bmse000669 1 25 1 1 1 H45 H 1 2.558 4 H29 bmse000669 1 26 1 1 1 H46 H 1 2.405 4 H30 bmse000669 1 27 1 1 1 H51 H 1 2.213 4 H31 bmse000669 1 28 1 1 1 H52 H 1 4.439 1 H32 bmse000669 1 29 1 1 1 H36 H 1 1.381 4 H33 bmse000669 1 30 1 1 1 H37 H 1 2.865 4 H34 bmse000669 1 31 1 1 1 H34 H 1 1.069 4 H35 bmse000669 1 32 1 1 1 H35 H 1 2.865 4 H36 bmse000669 1 33 1 1 1 H38 H 1 2.037 4 H37 bmse000669 1 34 1 1 1 H39 H 1 1.742 4 H38 bmse000669 1 35 1 1 1 H29 H 1 0.905 1 H39 bmse000669 1 36 1 1 1 H31 H 1 0.905 1 H40 bmse000669 1 37 1 1 1 H30 H 1 0.905 1 H41 bmse000669 1 38 1 1 1 H32 H 1 2.865 4 H42 bmse000669 1 39 1 1 1 H33 H 1 2.558 4 H43 bmse000669 1 40 1 1 1 H42 H 1 2.405 4 H44 bmse000669 1 41 1 1 1 H43 H 1 2.213 4 H45 bmse000669 1 42 1 1 1 H26 H 1 1.484 1 H46 bmse000669 1 43 1 1 1 H28 H 1 1.484 1 H47 bmse000669 1 44 1 1 1 H27 H 1 1.484 1 H48 bmse000669 1 45 1 1 1 H40 H 1 2.037 4 H49 bmse000669 1 46 1 1 1 H41 H 1 1.742 4 H50 bmse000669 1 47 1 1 1 H55 H 1 2.865 4 H51 bmse000669 1 48 1 1 1 H44 H 1 5.571 1 H52 bmse000669 1 49 1 1 1 H47 H 1 4.157 1 H53 bmse000669 1 50 1 1 1 H48 H 1 4.157 1 H54 bmse000669 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 bmse000669 1 1 25 bmse000669 1 1 26 bmse000669 1 1 27 bmse000669 1 1 33 bmse000669 1 1 34 bmse000669 1 1 38 bmse000669 1 1 39 bmse000669 1 1 40 bmse000669 1 1 41 bmse000669 1 1 45 bmse000669 1 1 46 bmse000669 1 1 47 bmse000669 1 2 29 bmse000669 1 2 30 bmse000669 1 3 31 bmse000669 1 3 32 bmse000669 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 bmse000669 _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' 6493.50649350649 bmse000669 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 1 $software_1 bmse000669 1 2 $software_2 bmse000669 1 3 $software_3 bmse000669 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000669 1 2 bmse000669 1 3 bmse000669 1 4 bmse000669 1 5 bmse000669 1 6 bmse000669 1 7 bmse000669 1 8 bmse000669 1 9 bmse000669 1 10 bmse000669 1 11 bmse000669 1 12 bmse000669 1 13 bmse000669 1 14 bmse000669 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 bmse000669 1 2 1 integration bmse000669 1 3 2 integration bmse000669 1 4 1 integration bmse000669 1 5 2 integration bmse000669 1 6 1 integration bmse000669 1 7 5 integration bmse000669 1 8 3 integration bmse000669 1 9 4 integration bmse000669 1 10 3 integration bmse000669 1 11 1 integration bmse000669 1 12 1 integration bmse000669 1 13 2 integration bmse000669 1 14 3 integration bmse000669 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 5.571 s bmse000669 1 2 1 4.439 m bmse000669 1 3 1 4.157 d bmse000669 1 4 1 2.864 s bmse000669 1 5 1 2.558 m bmse000669 1 6 1 2.405 m bmse000669 1 7 1 2.213 m bmse000669 1 8 1 2.037 m bmse000669 1 9 1 1.742 m bmse000669 1 10 1 1.484 s bmse000669 1 11 1 1.381 m bmse000669 1 12 1 1.22 m bmse000669 1 13 1 1.069 m bmse000669 1 14 1 0.905 s bmse000669 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 5.571 1 1 1 H44 bmse000669 1 2 1 4.439 1 1 1 H52 bmse000669 1 3 1 4.157 1 1 1 H47 bmse000669 1 3 1 4.157 1 1 1 H48 bmse000669 1 4 1 2.864 1 1 1 H49 bmse000669 1 4 1 2.864 1 1 1 H45 bmse000669 1 4 1 2.864 1 1 1 H46 bmse000669 1 4 1 2.864 1 1 1 H51 bmse000669 1 4 1 2.864 1 1 1 H36 bmse000669 1 4 1 2.864 1 1 1 H37 bmse000669 1 4 1 2.864 1 1 1 H34 bmse000669 1 4 1 2.864 1 1 1 H35 bmse000669 1 4 1 2.864 1 1 1 H38 bmse000669 1 4 1 2.864 1 1 1 H39 bmse000669 1 4 1 2.864 1 1 1 H32 bmse000669 1 4 1 2.864 1 1 1 H33 bmse000669 1 4 1 2.864 1 1 1 H42 bmse000669 1 4 1 2.864 1 1 1 H43 bmse000669 1 4 1 2.864 1 1 1 H40 bmse000669 1 4 1 2.864 1 1 1 H41 bmse000669 1 4 1 2.864 1 1 1 H55 bmse000669 1 5 1 2.558 1 1 1 H49 bmse000669 1 5 1 2.558 1 1 1 H45 bmse000669 1 5 1 2.558 1 1 1 H46 bmse000669 1 5 1 2.558 1 1 1 H51 bmse000669 1 5 1 2.558 1 1 1 H36 bmse000669 1 5 1 2.558 1 1 1 H37 bmse000669 1 5 1 2.558 1 1 1 H34 bmse000669 1 5 1 2.558 1 1 1 H35 bmse000669 1 5 1 2.558 1 1 1 H38 bmse000669 1 5 1 2.558 1 1 1 H39 bmse000669 1 5 1 2.558 1 1 1 H32 bmse000669 1 5 1 2.558 1 1 1 H33 bmse000669 1 5 1 2.558 1 1 1 H42 bmse000669 1 5 1 2.558 1 1 1 H43 bmse000669 1 5 1 2.558 1 1 1 H40 bmse000669 1 5 1 2.558 1 1 1 H41 bmse000669 1 5 1 2.558 1 1 1 H55 bmse000669 1 6 1 2.405 1 1 1 H49 bmse000669 1 6 1 2.405 1 1 1 H45 bmse000669 1 6 1 2.405 1 1 1 H46 bmse000669 1 6 1 2.405 1 1 1 H51 bmse000669 1 6 1 2.405 1 1 1 H36 bmse000669 1 6 1 2.405 1 1 1 H37 bmse000669 1 6 1 2.405 1 1 1 H34 bmse000669 1 6 1 2.405 1 1 1 H35 bmse000669 1 6 1 2.405 1 1 1 H38 bmse000669 1 6 1 2.405 1 1 1 H39 bmse000669 1 6 1 2.405 1 1 1 H32 bmse000669 1 6 1 2.405 1 1 1 H33 bmse000669 1 6 1 2.405 1 1 1 H42 bmse000669 1 6 1 2.405 1 1 1 H43 bmse000669 1 6 1 2.405 1 1 1 H40 bmse000669 1 6 1 2.405 1 1 1 H41 bmse000669 1 6 1 2.405 1 1 1 H55 bmse000669 1 7 1 2.213 1 1 1 H49 bmse000669 1 7 1 2.213 1 1 1 H45 bmse000669 1 7 1 2.213 1 1 1 H46 bmse000669 1 7 1 2.213 1 1 1 H51 bmse000669 1 7 1 2.213 1 1 1 H36 bmse000669 1 7 1 2.213 1 1 1 H37 bmse000669 1 7 1 2.213 1 1 1 H34 bmse000669 1 7 1 2.213 1 1 1 H35 bmse000669 1 7 1 2.213 1 1 1 H38 bmse000669 1 7 1 2.213 1 1 1 H39 bmse000669 1 7 1 2.213 1 1 1 H32 bmse000669 1 7 1 2.213 1 1 1 H33 bmse000669 1 7 1 2.213 1 1 1 H42 bmse000669 1 7 1 2.213 1 1 1 H43 bmse000669 1 7 1 2.213 1 1 1 H40 bmse000669 1 7 1 2.213 1 1 1 H41 bmse000669 1 7 1 2.213 1 1 1 H55 bmse000669 1 8 1 2.037 1 1 1 H49 bmse000669 1 8 1 2.037 1 1 1 H45 bmse000669 1 8 1 2.037 1 1 1 H46 bmse000669 1 8 1 2.037 1 1 1 H51 bmse000669 1 8 1 2.037 1 1 1 H36 bmse000669 1 8 1 2.037 1 1 1 H37 bmse000669 1 8 1 2.037 1 1 1 H34 bmse000669 1 8 1 2.037 1 1 1 H35 bmse000669 1 8 1 2.037 1 1 1 H38 bmse000669 1 8 1 2.037 1 1 1 H39 bmse000669 1 8 1 2.037 1 1 1 H32 bmse000669 1 8 1 2.037 1 1 1 H33 bmse000669 1 8 1 2.037 1 1 1 H42 bmse000669 1 8 1 2.037 1 1 1 H43 bmse000669 1 8 1 2.037 1 1 1 H40 bmse000669 1 8 1 2.037 1 1 1 H41 bmse000669 1 8 1 2.037 1 1 1 H55 bmse000669 1 9 1 1.742 1 1 1 H49 bmse000669 1 9 1 1.742 1 1 1 H45 bmse000669 1 9 1 1.742 1 1 1 H46 bmse000669 1 9 1 1.742 1 1 1 H51 bmse000669 1 9 1 1.742 1 1 1 H36 bmse000669 1 9 1 1.742 1 1 1 H37 bmse000669 1 9 1 1.742 1 1 1 H34 bmse000669 1 9 1 1.742 1 1 1 H35 bmse000669 1 9 1 1.742 1 1 1 H38 bmse000669 1 9 1 1.742 1 1 1 H39 bmse000669 1 9 1 1.742 1 1 1 H32 bmse000669 1 9 1 1.742 1 1 1 H33 bmse000669 1 9 1 1.742 1 1 1 H42 bmse000669 1 9 1 1.742 1 1 1 H43 bmse000669 1 9 1 1.742 1 1 1 H40 bmse000669 1 9 1 1.742 1 1 1 H41 bmse000669 1 9 1 1.742 1 1 1 H55 bmse000669 1 10 1 1.484 1 1 1 H26 bmse000669 1 10 1 1.484 1 1 1 H28 bmse000669 1 10 1 1.484 1 1 1 H27 bmse000669 1 11 1 1.381 1 1 1 H36 bmse000669 1 11 1 1.381 1 1 1 H37 bmse000669 1 12 1 1.22 1 1 1 H50 bmse000669 1 13 1 1.069 1 1 1 H34 bmse000669 1 13 1 1.069 1 1 1 H35 bmse000669 1 13 1 1.069 1 1 1 H53 bmse000669 1 14 1 0.905 1 1 1 H29 bmse000669 1 14 1 0.905 1 1 1 H31 bmse000669 1 14 1 0.905 1 1 1 H30 bmse000669 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000669 1 2 bmse000669 1 3 bmse000669 1 4 bmse000669 1 5 bmse000669 1 6 bmse000669 1 7 bmse000669 1 8 bmse000669 1 9 bmse000669 1 10 bmse000669 1 11 bmse000669 1 12 bmse000669 1 13 bmse000669 1 14 bmse000669 1 15 bmse000669 1 16 bmse000669 1 17 bmse000669 1 18 bmse000669 1 19 bmse000669 1 20 bmse000669 1 21 bmse000669 1 22 bmse000669 1 23 bmse000669 1 24 bmse000669 1 25 bmse000669 1 26 bmse000669 1 27 bmse000669 1 28 bmse000669 1 29 bmse000669 1 30 bmse000669 1 31 bmse000669 1 32 bmse000669 1 33 bmse000669 1 34 bmse000669 1 35 bmse000669 1 36 bmse000669 1 37 bmse000669 1 38 bmse000669 1 39 bmse000669 1 40 bmse000669 1 41 bmse000669 1 42 bmse000669 1 43 bmse000669 1 44 bmse000669 1 45 bmse000669 1 46 bmse000669 1 47 bmse000669 1 48 bmse000669 1 49 bmse000669 1 50 bmse000669 1 51 bmse000669 1 52 bmse000669 1 53 bmse000669 1 54 bmse000669 1 55 bmse000669 1 56 bmse000669 1 57 bmse000669 1 58 bmse000669 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 24.861 Height bmse000669 1 2 13.531 Height bmse000669 1 3 12.282 Height bmse000669 1 4 21.044 Height bmse000669 1 5 29.003 Height bmse000669 1 6 6.959 Height bmse000669 1 7 18.291 Height bmse000669 1 8 10.514 Height bmse000669 1 9 8.249 Height bmse000669 1 10 8.161 Height bmse000669 1 11 4.510 Height bmse000669 1 12 4.381 Height bmse000669 1 13 3.862 Height bmse000669 1 14 3.406 Height bmse000669 1 15 8.698 Height bmse000669 1 16 6.480 Height bmse000669 1 17 4.975 Height bmse000669 1 18 16.104 Height bmse000669 1 19 16.916 Height bmse000669 1 20 26.140 Height bmse000669 1 21 34.815 Height bmse000669 1 22 16.227 Height bmse000669 1 23 16.035 Height bmse000669 1 24 27.630 Height bmse000669 1 25 17.039 Height bmse000669 1 26 11.103 Height bmse000669 1 27 2.524 Height bmse000669 1 28 5.559 Height bmse000669 1 29 8.740 Height bmse000669 1 30 6.880 Height bmse000669 1 31 4.307 Height bmse000669 1 32 3.857 Height bmse000669 1 33 5.849 Height bmse000669 1 34 6.943 Height bmse000669 1 35 4.559 Height bmse000669 1 36 4.802 Height bmse000669 1 37 6.005 Height bmse000669 1 38 5.212 Height bmse000669 1 39 5.460 Height bmse000669 1 40 5.069 Height bmse000669 1 41 10.112 Height bmse000669 1 42 9.404 Height bmse000669 1 43 99.890 Height bmse000669 1 44 5.814 Height bmse000669 1 45 5.738 Height bmse000669 1 46 6.608 Height bmse000669 1 47 6.082 Height bmse000669 1 48 3.420 Height bmse000669 1 49 4.165 Height bmse000669 1 50 5.334 Height bmse000669 1 51 6.630 Height bmse000669 1 52 6.269 Height bmse000669 1 53 5.582 Height bmse000669 1 54 6.075 Height bmse000669 1 55 13.564 Height bmse000669 1 56 10.664 Height bmse000669 1 57 10.583 Height bmse000669 1 58 94.821 Height bmse000669 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 5.570 bmse000669 1 2 1 4.439 bmse000669 1 3 1 4.434 bmse000669 1 4 1 4.160 bmse000669 1 5 1 4.151 bmse000669 1 6 1 2.593 bmse000669 1 7 1 2.575 bmse000669 1 8 1 2.557 bmse000669 1 9 1 2.547 bmse000669 1 10 1 2.536 bmse000669 1 11 1 2.518 bmse000669 1 12 1 2.509 bmse000669 1 13 1 2.437 bmse000669 1 14 1 2.420 bmse000669 1 15 1 2.408 bmse000669 1 16 1 2.386 bmse000669 1 17 1 2.374 bmse000669 1 18 1 2.242 bmse000669 1 19 1 2.236 bmse000669 1 20 1 2.225 bmse000669 1 21 1 2.203 bmse000669 1 22 1 2.175 bmse000669 1 23 1 2.172 bmse000669 1 24 1 2.056 bmse000669 1 25 1 2.028 bmse000669 1 26 1 2.008 bmse000669 1 27 1 1.910 bmse000669 1 28 1 1.899 bmse000669 1 29 1 1.878 bmse000669 1 30 1 1.871 bmse000669 1 31 1 1.853 bmse000669 1 32 1 1.845 bmse000669 1 33 1 1.791 bmse000669 1 34 1 1.774 bmse000669 1 35 1 1.756 bmse000669 1 36 1 1.709 bmse000669 1 37 1 1.696 bmse000669 1 38 1 1.688 bmse000669 1 39 1 1.682 bmse000669 1 40 1 1.668 bmse000669 1 41 1 1.639 bmse000669 1 42 1 1.612 bmse000669 1 43 1 1.483 bmse000669 1 44 1 1.403 bmse000669 1 45 1 1.389 bmse000669 1 46 1 1.379 bmse000669 1 47 1 1.366 bmse000669 1 48 1 1.355 bmse000669 1 49 1 1.247 bmse000669 1 50 1 1.232 bmse000669 1 51 1 1.225 bmse000669 1 52 1 1.210 bmse000669 1 53 1 1.095 bmse000669 1 54 1 1.088 bmse000669 1 55 1 1.059 bmse000669 1 56 1 1.036 bmse000669 1 57 1 1.031 bmse000669 1 58 1 0.905 bmse000669 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 bmse000669 _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' 29761.9047619048 bmse000669 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 1 $software_1 bmse000669 2 2 $software_2 bmse000669 2 3 $software_3 bmse000669 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000669 2 2 bmse000669 2 3 bmse000669 2 4 bmse000669 2 5 bmse000669 2 6 bmse000669 2 7 bmse000669 2 8 bmse000669 2 9 bmse000669 2 10 bmse000669 2 11 bmse000669 2 12 bmse000669 2 13 bmse000669 2 14 bmse000669 2 15 bmse000669 2 16 bmse000669 2 17 bmse000669 2 18 bmse000669 2 19 bmse000669 2 20 bmse000669 2 21 bmse000669 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 1 210.652 s bmse000669 2 2 1 198.3808 s bmse000669 2 3 1 172.3608 s bmse000669 2 4 1 122.648 s bmse000669 2 5 1 69.8359 s bmse000669 2 6 1 68.0741 s bmse000669 2 7 1 59.7357 s bmse000669 2 8 1 58.3124 s bmse000669 2 9 1 57.0602 s bmse000669 2 10 1 48.1333 s bmse000669 2 11 1 44.3704 s bmse000669 2 12 1 40.0726 s bmse000669 2 13 1 35.578 s bmse000669 2 14 1 34.4195 s bmse000669 2 15 1 33.6939 s bmse000669 2 16 1 32.5726 s bmse000669 2 17 1 32.3815 s bmse000669 2 18 1 25.1326 s bmse000669 2 19 1 22.9232 s bmse000669 2 20 1 21.2472 s bmse000669 2 21 1 16.1885 s bmse000669 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 1 210.652 1 1 1 C18 bmse000669 2 2 1 198.3808 1 1 1 C13 bmse000669 2 3 1 172.3608 1 1 1 C12 bmse000669 2 4 1 122.648 1 1 1 C9 bmse000669 2 5 1 69.8359 1 1 1 C11 bmse000669 2 6 1 68.0741 1 1 1 C17 bmse000669 2 7 1 59.7357 1 1 1 C16 bmse000669 2 8 1 58.3124 1 1 1 C15 bmse000669 2 9 1 57.0602 1 1 1 C19 bmse000669 2 10 1 48.1333 1 1 1 C10 bmse000669 2 11 1 44.3704 1 1 1 C21 bmse000669 2 12 1 40.0726 1 1 1 C20 bmse000669 2 13 1 35.578 1 1 1 C8 bmse000669 2 14 1 34.4195 1 1 1 C7 bmse000669 2 15 1 33.6939 1 1 1 C4 bmse000669 2 16 1 32.5726 1 1 1 C3 bmse000669 2 17 1 32.3815 1 1 1 C14 bmse000669 2 18 1 25.1326 1 1 1 C5 bmse000669 2 19 1 22.9232 1 1 1 C6 bmse000669 2 20 1 21.2472 1 1 1 C1 bmse000669 2 21 1 16.1885 1 1 1 C2 bmse000669 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000669 2 2 bmse000669 2 3 bmse000669 2 4 bmse000669 2 5 bmse000669 2 6 bmse000669 2 7 bmse000669 2 8 bmse000669 2 9 bmse000669 2 10 bmse000669 2 11 bmse000669 2 12 bmse000669 2 13 bmse000669 2 14 bmse000669 2 15 bmse000669 2 16 bmse000669 2 17 bmse000669 2 18 bmse000669 2 19 bmse000669 2 20 bmse000669 2 21 bmse000669 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 1.946 Height bmse000669 2 2 2.241 Height bmse000669 2 3 2.133 Height bmse000669 2 4 4.439 Height bmse000669 2 5 4.065 Height bmse000669 2 6 3.927 Height bmse000669 2 7 4.534 Height bmse000669 2 8 4.389 Height bmse000669 2 9 3.835 Height bmse000669 2 10 3.502 Height bmse000669 2 11 3.282 Height bmse000669 2 12 3.031 Height bmse000669 2 13 4.072 Height bmse000669 2 14 4.579 Height bmse000669 2 15 3.568 Height bmse000669 2 16 3.774 Height bmse000669 2 17 4.441 Height bmse000669 2 18 4.752 Height bmse000669 2 19 4.541 Height bmse000669 2 20 4.285 Height bmse000669 2 21 4.506 Height bmse000669 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 1 210.676 bmse000669 2 2 1 198.404 bmse000669 2 3 1 172.379 bmse000669 2 4 1 122.671 bmse000669 2 5 1 69.855 bmse000669 2 6 1 68.093 bmse000669 2 7 1 59.751 bmse000669 2 8 1 58.326 bmse000669 2 9 1 57.081 bmse000669 2 10 1 48.150 bmse000669 2 11 1 44.390 bmse000669 2 12 1 40.086 bmse000669 2 13 1 35.591 bmse000669 2 14 1 34.439 bmse000669 2 15 1 33.710 bmse000669 2 16 1 32.583 bmse000669 2 17 1 32.401 bmse000669 2 18 1 25.150 bmse000669 2 19 1 22.939 bmse000669 2 20 1 21.262 bmse000669 2 21 1 16.203 bmse000669 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 bmse000669 _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' 29761.9047619048 bmse000669 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 1 $software_1 bmse000669 3 2 $software_2 bmse000669 3 3 $software_3 bmse000669 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000669 3 2 bmse000669 3 3 bmse000669 3 4 bmse000669 3 5 bmse000669 3 6 bmse000669 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 1 122.6487 s bmse000669 3 2 1 68.0747 s bmse000669 3 3 1 59.7371 s bmse000669 3 4 1 58.313 s bmse000669 3 5 1 57.0605 s bmse000669 3 6 1 32.3824 s bmse000669 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 1 122.6487 1 1 1 C9 bmse000669 3 2 1 68.0747 1 1 1 C17 bmse000669 3 3 1 59.7371 1 1 1 C16 bmse000669 3 4 1 58.313 1 1 1 C15 bmse000669 3 5 1 57.0605 1 1 1 C19 bmse000669 3 6 1 32.3824 1 1 1 C14 bmse000669 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 bmse000669 _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' 29761.9047619048 bmse000669 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 1 $software_1 bmse000669 4 2 $software_2 bmse000669 4 3 $software_3 bmse000669 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000669 4 2 bmse000669 4 3 bmse000669 4 4 bmse000669 4 5 bmse000669 4 6 bmse000669 4 7 bmse000669 4 8 bmse000669 4 9 bmse000669 4 10 bmse000669 4 11 bmse000669 4 12 bmse000669 4 13 bmse000669 4 14 bmse000669 4 15 bmse000669 4 16 bmse000669 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 1 122.6482 positive bmse000669 4 2 1 69.8362 negative bmse000669 4 3 1 68.0747 positive bmse000669 4 4 1 59.7374 positive bmse000669 4 5 1 58.3133 positive bmse000669 4 6 1 57.0604 positive bmse000669 4 7 1 48.1338 negative bmse000669 4 8 1 35.578 negative bmse000669 4 9 1 34.4195 negative bmse000669 4 10 1 33.695 negative bmse000669 4 11 1 32.5744 negative bmse000669 4 12 1 32.3827 positive bmse000669 4 13 1 25.1329 negative bmse000669 4 14 1 22.9232 negative bmse000669 4 15 1 21.2467 positive bmse000669 4 16 1 16.1925 positive bmse000669 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 1 122.6482 1 1 1 C9 bmse000669 4 2 1 69.8362 1 1 1 C11 bmse000669 4 3 1 68.0747 1 1 1 C17 bmse000669 4 4 1 59.7374 1 1 1 C16 bmse000669 4 5 1 58.3133 1 1 1 C15 bmse000669 4 6 1 57.0604 1 1 1 C19 bmse000669 4 7 1 48.1338 1 1 1 C10 bmse000669 4 8 1 35.578 1 1 1 C8 bmse000669 4 9 1 34.4195 1 1 1 C7 bmse000669 4 10 1 33.695 1 1 1 C4 bmse000669 4 11 1 32.5744 1 1 1 C3 bmse000669 4 12 1 32.3827 1 1 1 C14 bmse000669 4 13 1 25.1329 1 1 1 C5 bmse000669 4 14 1 22.9232 1 1 1 C6 bmse000669 4 15 1 21.2467 1 1 1 C1 bmse000669 4 16 1 16.1925 1 1 1 C2 bmse000669 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 bmse000669 _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' 6493.50649350649 bmse000669 5 2 C 13 'Full C' 29664.5950108848 bmse000669 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 bmse000669 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000669 5 2 bmse000669 5 3 bmse000669 5 4 bmse000669 5 5 bmse000669 5 6 bmse000669 5 7 bmse000669 5 8 bmse000669 5 9 bmse000669 5 10 bmse000669 5 11 bmse000669 5 12 bmse000669 5 13 bmse000669 5 14 bmse000669 5 15 bmse000669 5 16 bmse000669 5 17 bmse000669 5 18 bmse000669 5 19 bmse000669 5 20 bmse000669 5 21 bmse000669 5 22 bmse000669 5 23 bmse000669 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 5.5638 bmse000669 5 1 2 122.5401 bmse000669 5 2 1 4.1525 bmse000669 5 2 2 69.8276 bmse000669 5 3 1 4.4328 bmse000669 5 3 2 68.01 bmse000669 5 4 1 2.5726 bmse000669 5 4 2 59.6916 bmse000669 5 5 1 1.2175 bmse000669 5 5 2 58.2838 bmse000669 5 6 1 1.041 bmse000669 5 6 2 57.0324 bmse000669 5 7 1 2.1927 bmse000669 5 7 2 48.0672 bmse000669 5 8 1 1.6369 bmse000669 5 8 2 48.0672 bmse000669 5 9 1 2.2155 bmse000669 5 9 2 35.4778 bmse000669 5 10 1 1.8823 bmse000669 5 10 2 35.4778 bmse000669 5 11 1 2.406 bmse000669 5 11 2 34.3428 bmse000669 5 12 1 2.2275 bmse000669 5 12 2 34.3428 bmse000669 5 13 1 2.0212 bmse000669 5 13 2 33.5645 bmse000669 5 14 1 1.077 bmse000669 5 14 2 33.5645 bmse000669 5 15 1 2.5408 bmse000669 5 15 2 32.5592 bmse000669 5 16 1 2.2394 bmse000669 5 16 2 32.5592 bmse000669 5 17 1 2.0331 bmse000669 5 17 2 32.397 bmse000669 5 18 1 1.7835 bmse000669 5 18 2 25.0279 bmse000669 5 19 1 1.3864 bmse000669 5 19 2 25.0279 bmse000669 5 20 1 2.2062 bmse000669 5 20 2 22.8238 bmse000669 5 21 1 1.6925 bmse000669 5 21 2 22.8238 bmse000669 5 22 1 1.4775 bmse000669 5 22 2 21.0462 bmse000669 5 23 1 0.9018 bmse000669 5 23 2 16.0691 bmse000669 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 5.5638 1 1 1 H44 ? bmse000669 5 1 2 122.5401 1 1 1 C9 ? bmse000669 5 2 1 4.1525 1 1 1 H47 ? bmse000669 5 2 1 4.1525 1 1 1 H48 ? bmse000669 5 2 2 69.8276 1 1 1 C11 ? bmse000669 5 3 1 4.4328 1 1 1 H52 ? bmse000669 5 3 2 68.01 1 1 1 C17 ? bmse000669 5 4 1 2.5726 1 1 1 H51 'Long range coupling with peak(s) to c 15' bmse000669 5 4 2 59.6916 1 1 1 C16 'Long range coupling with peak(s) to c 15' bmse000669 5 5 1 1.2175 1 1 1 H50 ? bmse000669 5 5 2 58.2838 1 1 1 C15 ? bmse000669 5 6 1 1.041 1 1 1 H53 'Long range coupling with peak(s) to c 7' bmse000669 5 6 2 57.0324 1 1 1 C19 'Long range coupling with peak(s) to c 7' bmse000669 5 7 1 2.1927 1 1 1 H45 'Long range coupling with peak(s) to c 12' bmse000669 5 7 1 2.1927 1 1 1 H46 'Long range coupling with peak(s) to c 12' bmse000669 5 7 2 48.0672 1 1 1 C10 'Long range coupling with peak(s) to c 12' bmse000669 5 8 1 1.6369 1 1 1 H45 ? bmse000669 5 8 1 1.6369 1 1 1 H46 ? bmse000669 5 8 2 48.0672 1 1 1 C10 ? bmse000669 5 9 1 2.2155 1 1 1 H42 ? bmse000669 5 9 1 2.2155 1 1 1 H43 ? bmse000669 5 9 2 35.4778 1 1 1 C8 ? bmse000669 5 10 1 1.8823 1 1 1 H42 ? bmse000669 5 10 1 1.8823 1 1 1 H43 ? bmse000669 5 10 2 35.4778 1 1 1 C8 ? bmse000669 5 11 1 2.406 1 1 1 H40 ? bmse000669 5 11 1 2.406 1 1 1 H41 ? bmse000669 5 11 2 34.3428 1 1 1 C7 ? bmse000669 5 12 1 2.2275 1 1 1 H40 ? bmse000669 5 12 1 2.2275 1 1 1 H41 ? bmse000669 5 12 2 34.3428 1 1 1 C7 ? bmse000669 5 13 1 2.0212 1 1 1 H34 ? bmse000669 5 13 1 2.0212 1 1 1 H35 ? bmse000669 5 13 2 33.5645 1 1 1 C4 ? bmse000669 5 14 1 1.077 1 1 1 H34 ? bmse000669 5 14 1 1.077 1 1 1 H35 ? bmse000669 5 14 2 33.5645 1 1 1 C4 ? bmse000669 5 15 1 2.5408 1 1 1 H32 ? bmse000669 5 15 1 2.5408 1 1 1 H33 ? bmse000669 5 15 2 32.5592 1 1 1 C3 ? bmse000669 5 16 1 2.2394 1 1 1 H32 ? bmse000669 5 16 1 2.2394 1 1 1 H33 ? bmse000669 5 16 2 32.5592 1 1 1 C3 ? bmse000669 5 17 1 2.0331 1 1 1 H49 ? bmse000669 5 17 2 32.397 1 1 1 C14 ? bmse000669 5 18 1 1.7835 1 1 1 H36 'Long range coupling with peak(s) to c 5' bmse000669 5 18 1 1.7835 1 1 1 H37 'Long range coupling with peak(s) to c 5' bmse000669 5 18 2 25.0279 1 1 1 C5 'Long range coupling with peak(s) to c 5' bmse000669 5 19 1 1.3864 1 1 1 H36 ? bmse000669 5 19 1 1.3864 1 1 1 H37 ? bmse000669 5 19 2 25.0279 1 1 1 C5 ? bmse000669 5 20 1 2.2062 1 1 1 H38 ? bmse000669 5 20 1 2.2062 1 1 1 H39 ? bmse000669 5 20 2 22.8238 1 1 1 C6 ? bmse000669 5 21 1 1.6925 1 1 1 H38 ? bmse000669 5 21 1 1.6925 1 1 1 H39 ? bmse000669 5 21 2 22.8238 1 1 1 C6 ? bmse000669 5 22 1 1.4775 1 1 1 H26 ? bmse000669 5 22 1 1.4775 1 1 1 H28 ? bmse000669 5 22 1 1.4775 1 1 1 H27 ? bmse000669 5 22 2 21.0462 1 1 1 C1 ? bmse000669 5 23 1 0.9018 1 1 1 H29 ? bmse000669 5 23 1 0.9018 1 1 1 H31 ? bmse000669 5 23 1 0.9018 1 1 1 H30 ? bmse000669 5 23 2 16.0691 1 1 1 C2 ? bmse000669 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 bmse000669 _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' 6493.50649350649 bmse000669 6 2 C 13 'Full C' 29664.5950108848 bmse000669 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 bmse000669 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000669 6 2 bmse000669 6 3 bmse000669 6 4 bmse000669 6 5 bmse000669 6 6 bmse000669 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 1.493 bmse000669 6 1 2 172.298 bmse000669 6 2 1 1.493 bmse000669 6 2 2 57.031 bmse000669 6 3 1 1.493 bmse000669 6 3 2 35.616 bmse000669 6 4 1 0.907 bmse000669 6 4 2 59.49 bmse000669 6 5 1 0.907 bmse000669 6 5 2 58.709 bmse000669 6 6 1 0.907 bmse000669 6 6 2 44.357 bmse000669 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 1.493 1 1 1 H26 bmse000669 6 1 1 1.493 1 1 1 H28 bmse000669 6 1 1 1.493 1 1 1 H27 bmse000669 6 1 2 172.298 1 1 1 C12 bmse000669 6 2 1 1.493 1 1 1 H26 bmse000669 6 2 1 1.493 1 1 1 H28 bmse000669 6 2 1 1.493 1 1 1 H27 bmse000669 6 2 2 57.031 1 1 1 C19 bmse000669 6 3 1 1.493 1 1 1 H26 bmse000669 6 3 1 1.493 1 1 1 H28 bmse000669 6 3 1 1.493 1 1 1 H27 bmse000669 6 3 2 35.616 1 1 1 C8 bmse000669 6 4 1 0.907 1 1 1 H29 bmse000669 6 4 1 0.907 1 1 1 H31 bmse000669 6 4 1 0.907 1 1 1 H30 bmse000669 6 4 2 59.49 1 1 1 C16 bmse000669 6 5 1 0.907 1 1 1 H29 bmse000669 6 5 1 0.907 1 1 1 H31 bmse000669 6 5 1 0.907 1 1 1 H30 bmse000669 6 5 2 58.709 1 1 1 C15 bmse000669 6 6 1 0.907 1 1 1 H29 bmse000669 6 6 1 0.907 1 1 1 H31 bmse000669 6 6 1 0.907 1 1 1 H30 bmse000669 6 6 2 44.357 1 1 1 C21 bmse000669 6 stop_ save_