data_bmse000543 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000543 _Entry.Title androsterone _Entry.Version_type update _Entry.Submission_date 2008-12-11 _Entry.Accession_date 2008-12-11 _Entry.Last_release_date 2012-10-31 _Entry.Original_release_date 2008-12-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000543 _Entry.BMRB_internal_directory_name androsterone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000543 2 Irene Poulet ? bmse000543 3 Mark Anderson E. bmse000543 4 John Markley L. bmse000543 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 bmse000543 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000543 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 19 bmse000543 '1H chemical shifts' 36 bmse000543 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-12-11 2008-12-11 original BMRB 'Original spectra from MMC' bmse000543 2 . . 2009-02-24 2008-12-11 update Author 'Assignments provided by students of Professor Catherine Bougault' bmse000543 3 . . 2009-06-16 2008-12-11 update BMRB 'Added chem shift refernce to sample loop' bmse000543 4 . . 2009-06-16 2008-12-11 update BMRB 'Corrected indirect ratio for TMS' bmse000543 5 . . 2009-06-16 2008-12-11 update BMRB 'Changed Entity label' bmse000543 6 . . 2009-06-16 2008-12-11 update BMRB 'Added assembly saveframe' bmse000543 7 . . 2009-06-18 2008-12-11 update Author 'removed previous assignments,' bmse000543 8 . . 2009-06-18 2008-12-11 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000543 9 . . 2009-07-20 2008-12-11 update BMRB 'Updated the InChI string to match PubChem' bmse000543 10 . . 2009-08-25 2008-12-11 update Author 'removed previous assignments, previous spectral peaks' bmse000543 11 . . 2009-08-25 2008-12-11 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000543 12 . . 2010-11-11 2008-12-11 update BMRB 'Reset sweep widths to those found in parameter files' bmse000543 13 . . 2010-11-11 2008-12-11 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000543 14 . . 2011-03-04 2008-12-11 update BMRB 'Fixed peak list ID issue' bmse000543 15 . . 2011-04-04 2008-12-11 update BMRB 'Added Provenance tag to chem_comp' bmse000543 16 . . 2011-04-11 2008-12-11 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000543 17 . . 2011-09-09 2008-12-11 update BMRB 'Brought up to date with latest Dictionary' bmse000543 18 . . 2011-09-21 2008-12-11 update BMRB 'Added base dir to data file path' bmse000543 19 . . 2011-12-14 2008-12-11 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000543 20 . . 2011-12-16 2008-12-11 update BMRB 'Standardized solvent' bmse000543 21 . . 2012-09-13 2008-12-11 update BMRB 'Added PubChem SID 85165324 to database loop' bmse000543 22 . . 2012-10-17 2008-12-11 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000543 23 . . 2012-10-31 2008-12-11 update BMRB 'removed existing assignments, existing spectral peaks' bmse000543 24 . . 2012-10-31 2008-12-11 update BMRB 'Updating assignments with fixed assignment file' bmse000543 25 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000543 26 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000543 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000543 _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. bmse000543 1 2 T. Barrett T. ? bmse000543 1 3 D. Benson D. A. bmse000543 1 4 S. Bryant S. H. bmse000543 1 5 K. Canese K. ? bmse000543 1 6 V. Chetvenin V. ? bmse000543 1 7 D. Church D. M. bmse000543 1 8 M. DiCuccio M. ? bmse000543 1 9 R. Edgar R. ? bmse000543 1 10 S. Federhen S. ? bmse000543 1 11 L. Geer L. Y. bmse000543 1 12 W. Helmberg W. ? bmse000543 1 13 Y. Kapustin Y. ? bmse000543 1 14 D. Kenton D. L. bmse000543 1 15 O. Khovayko O. ? bmse000543 1 16 D. Lipman D. J. bmse000543 1 17 T. Madden T. L. bmse000543 1 18 D. Maglott D. R. bmse000543 1 19 J. Ostell J. ? bmse000543 1 20 K. Pruitt K. D. bmse000543 1 21 G. Schuler G. D. bmse000543 1 22 L. Schriml L. M. bmse000543 1 23 E. Sequeira E. ? bmse000543 1 24 S. Sherry S. T. bmse000543 1 25 K. Sirotkin K. ? bmse000543 1 26 A. Souvorov A. ? bmse000543 1 27 G. Starchenko G. ? bmse000543 1 28 T. Suzek T. O. bmse000543 1 29 R. Tatusov R. ? bmse000543 1 30 T. Tatusova T. A. bmse000543 1 31 L. Bagner L. ? bmse000543 1 32 E. Yaschenko E. ? bmse000543 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000543 _Assembly.ID 1 _Assembly.Name androsterone _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 androsterone 1 $androsterone yes native no no bmse000543 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_androsterone _Entity.Sf_category entity _Entity.Sf_framecode androsterone _Entity.Entry_ID bmse000543 _Entity.ID 1 _Entity.Name androsterone _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 bmse000543 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 bmse000543 _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 $androsterone n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000543 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 bmse000543 _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 $androsterone 'chemical synthesis' bmse000543 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 bmse000543 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name androsterone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000543 _Chem_comp.InChI_code InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C19 H30 O2' _Chem_comp.Formula_weight 290.4403 _Chem_comp.Formula_mono_iso_wt_nat 290.2245802072 _Chem_comp.Formula_mono_iso_wt_13C 309.2883221254 _Chem_comp.Formula_mono_iso_wt_15N 290.2245802072 _Chem_comp.Formula_mono_iso_wt_13C_15N 309.2883221254 _Chem_comp.Image_file_name bmse000543.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000543.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 3-alpha-Hydroxy-5-alpha-androstan-17-one synonym bmse000543 1 '5.alpha.-Androstan-17-one, 3.alpha.-hydroxy-' synonym bmse000543 1 5alpha-Androsterone synonym bmse000543 1 3.alpha.-Hydroxy-17-androstanone synonym bmse000543 1 3alpha-Hydroxy-5alpha-androstan-17-one synonym bmse000543 1 3-alpha-Hydroxy-17-androstanone synonym bmse000543 1 3-alpha-Hydroxyetioallocholan-17-one synonym bmse000543 1 5.alpha.-Androstane-3.alpha.-ol-17-one synonym bmse000543 1 3alpha-Hydroxy-17-androstanone synonym bmse000543 1 Androtine synonym bmse000543 1 3alpha-Hydroxyetioallocholan-17-one synonym bmse000543 1 5-alpha-Androstan-3-alpha-ol-17-one synonym bmse000543 1 '5-alpha-Androstan-17-one, 3-alpha-hydroxy-' synonym bmse000543 1 5.alpha.-Androsterone synonym bmse000543 1 Androsterone synonym bmse000543 1 3.alpha.-Hydroxyetioallocholan-17-one synonym bmse000543 1 5alpha-Androstane-3alpha-ol-17-one synonym bmse000543 1 5alpha-androstane-3alpha-ol-17-one synonym bmse000543 1 'Androstan-17-one, 3-hydroxy-, (3.alpha.,5.alpha.)-' synonym bmse000543 1 'Androstan-17-one, 3-hydroxy-, (3-alpha,5-alpha)-' synonym bmse000543 1 3alpha-hydroxy-5alpha-androstan-17-one synonym bmse000543 1 3-Epihydroxyetioallocholan-17-one synonym bmse000543 1 (3alpha,5alpha)-3-hydroxyandrostan-17-one synonym bmse000543 1 cis-androsterone synonym bmse000543 1 '5alpha-Androstan-17-one, 3alpha-hydroxy-' synonym bmse000543 1 Androkinine synonym bmse000543 1 'Androstan-17-one, 3-hydroxy-, (3alpha,5alpha)-' synonym bmse000543 1 5alpha-androsterone synonym bmse000543 1 5alpha-Androstan-3alpha-ol-17-one synonym bmse000543 1 Androstanon-3-alpha-ol-17-one synonym bmse000543 1 3alpha-hydroxyetioallocholan-17-one synonym bmse000543 1 3-epihydroxyetioallocholan-17-one synonym bmse000543 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/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 ; INCHI na na bmse000543 1 InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 INCHI ALATIS 3.003 bmse000543 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 ; (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one ; PUBCHEM_IUPAC_NAME bmse000543 1 ; (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000543 1 ; (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000543 1 ; (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one ; PUBCHEM_IUPAC_CAS_NAME bmse000543 1 ; (3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000543 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O bmse000543 1 isomeric C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O bmse000543 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 O20 O 2.5357 -2.1309 1 bmse000543 1 O21 O 9.1857 2.1767 2 bmse000543 1 C16 C 6.1968 -0.0785 3 bmse000543 1 C18 C 5.2868 -0.5854 4 bmse000543 1 C14 C 7.0628 -0.5785 5 bmse000543 1 C15 C 7.9288 -0.0785 6 bmse000543 1 C12 C 5.2787 -1.6270 7 bmse000543 1 C19 C 7.9288 0.9215 8 bmse000543 1 C8 C 6.1968 0.9215 9 bmse000543 1 C4 C 7.0789 -1.6201 10 bmse000543 1 C10 C 7.0628 1.4215 11 bmse000543 1 C3 C 6.1808 -2.1478 12 bmse000543 1 C9 C 4.3599 -0.0213 13 bmse000543 1 C5 C 8.8750 -0.3833 14 bmse000543 1 C11 C 4.3433 -2.1767 15 bmse000543 1 C1 C 5.2945 0.4146 16 bmse000543 1 C17 C 8.8750 1.2262 17 bmse000543 1 C7 C 3.4121 -0.5493 18 bmse000543 1 C6 C 9.4587 0.4215 19 bmse000543 1 C13 C 3.4037 -1.6342 20 bmse000543 1 C2 C 7.9288 1.9215 21 bmse000543 1 H50 H 6.9329 0.3465 22 bmse000543 1 H48 H 7.8022 -0.9979 23 bmse000543 1 H49 H 8.0188 -0.9238 24 bmse000543 1 H46 H 5.2820 -2.4770 25 bmse000543 1 H38 H 5.9847 1.5041 26 bmse000543 1 H39 H 5.5862 0.8138 27 bmse000543 1 H30 H 7.2969 -2.2005 28 bmse000543 1 H31 H 7.6880 -1.5046 29 bmse000543 1 H42 H 7.4613 1.8964 30 bmse000543 1 H43 H 6.6643 1.8964 31 bmse000543 1 H28 H 5.7835 -2.6238 32 bmse000543 1 H29 H 6.5818 -2.6207 33 bmse000543 1 H40 H 4.7681 0.4454 34 bmse000543 1 H41 H 3.9700 0.4607 35 bmse000543 1 H32 H 8.6240 -0.9502 36 bmse000543 1 H33 H 9.4124 -0.6925 37 bmse000543 1 H44 H 3.9460 -2.6527 38 bmse000543 1 H45 H 4.7443 -2.6496 39 bmse000543 1 H22 H 5.9145 0.4098 40 bmse000543 1 H24 H 5.2993 1.0346 41 bmse000543 1 H23 H 4.6745 0.4194 42 bmse000543 1 H36 H 3.2075 0.0360 43 bmse000543 1 H37 H 2.8004 -0.6506 44 bmse000543 1 H34 H 9.9195 0.0067 45 bmse000543 1 H35 H 9.9195 0.8362 46 bmse000543 1 H47 H 2.8686 -1.3211 47 bmse000543 1 H26 H 8.5488 1.9215 48 bmse000543 1 H25 H 7.9288 2.5415 49 bmse000543 1 H27 H 7.3088 1.9215 50 bmse000543 1 H51 H 2.0000 -1.8188 51 bmse000543 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O20 O1 BMRB bmse000543 1 O21 O2 BMRB bmse000543 1 C16 C3 BMRB bmse000543 1 C18 C4 BMRB bmse000543 1 C14 C5 BMRB bmse000543 1 C15 C6 BMRB bmse000543 1 C12 C7 BMRB bmse000543 1 C19 C8 BMRB bmse000543 1 C8 C9 BMRB bmse000543 1 C4 C10 BMRB bmse000543 1 C10 C11 BMRB bmse000543 1 C3 C12 BMRB bmse000543 1 C9 C13 BMRB bmse000543 1 C5 C14 BMRB bmse000543 1 C11 C15 BMRB bmse000543 1 C1 C16 BMRB bmse000543 1 C17 C17 BMRB bmse000543 1 C7 C18 BMRB bmse000543 1 C6 C19 BMRB bmse000543 1 C13 C20 BMRB bmse000543 1 C2 C21 BMRB bmse000543 1 H50 H22 BMRB bmse000543 1 H48 H23 BMRB bmse000543 1 H49 H24 BMRB bmse000543 1 H46 H25 BMRB bmse000543 1 H38 H26 BMRB bmse000543 1 H39 H27 BMRB bmse000543 1 H30 H28 BMRB bmse000543 1 H31 H29 BMRB bmse000543 1 H42 H30 BMRB bmse000543 1 H43 H31 BMRB bmse000543 1 H28 H32 BMRB bmse000543 1 H29 H33 BMRB bmse000543 1 H40 H34 BMRB bmse000543 1 H41 H35 BMRB bmse000543 1 H32 H36 BMRB bmse000543 1 H33 H37 BMRB bmse000543 1 H44 H38 BMRB bmse000543 1 H45 H39 BMRB bmse000543 1 H22 H40 BMRB bmse000543 1 H24 H41 BMRB bmse000543 1 H23 H42 BMRB bmse000543 1 H36 H43 BMRB bmse000543 1 H37 H44 BMRB bmse000543 1 H34 H45 BMRB bmse000543 1 H35 H46 BMRB bmse000543 1 H47 H47 BMRB bmse000543 1 H26 H48 BMRB bmse000543 1 H25 H49 BMRB bmse000543 1 H27 H50 BMRB bmse000543 1 H51 H51 BMRB bmse000543 1 O20 O20 ALATIS bmse000543 1 O21 O21 ALATIS bmse000543 1 C16 C16 ALATIS bmse000543 1 C18 C18 ALATIS bmse000543 1 C14 C14 ALATIS bmse000543 1 C15 C15 ALATIS bmse000543 1 C12 C12 ALATIS bmse000543 1 C19 C19 ALATIS bmse000543 1 C8 C8 ALATIS bmse000543 1 C4 C4 ALATIS bmse000543 1 C10 C10 ALATIS bmse000543 1 C3 C3 ALATIS bmse000543 1 C9 C9 ALATIS bmse000543 1 C5 C5 ALATIS bmse000543 1 C11 C11 ALATIS bmse000543 1 C1 C1 ALATIS bmse000543 1 C17 C17 ALATIS bmse000543 1 C7 C7 ALATIS bmse000543 1 C6 C6 ALATIS bmse000543 1 C13 C13 ALATIS bmse000543 1 C2 C2 ALATIS bmse000543 1 H50 H50 ALATIS bmse000543 1 H48 H48 ALATIS bmse000543 1 H49 H49 ALATIS bmse000543 1 H46 H46 ALATIS bmse000543 1 H38 H38 ALATIS bmse000543 1 H39 H39 ALATIS bmse000543 1 H30 H30 ALATIS bmse000543 1 H31 H31 ALATIS bmse000543 1 H42 H42 ALATIS bmse000543 1 H43 H43 ALATIS bmse000543 1 H28 H28 ALATIS bmse000543 1 H29 H29 ALATIS bmse000543 1 H40 H40 ALATIS bmse000543 1 H41 H41 ALATIS bmse000543 1 H32 H32 ALATIS bmse000543 1 H33 H33 ALATIS bmse000543 1 H44 H44 ALATIS bmse000543 1 H45 H45 ALATIS bmse000543 1 H22 H22 ALATIS bmse000543 1 H24 H24 ALATIS bmse000543 1 H23 H23 ALATIS bmse000543 1 H36 H36 ALATIS bmse000543 1 H37 H37 ALATIS bmse000543 1 H34 H34 ALATIS bmse000543 1 H35 H35 ALATIS bmse000543 1 H47 H47 ALATIS bmse000543 1 H26 H26 ALATIS bmse000543 1 H25 H25 ALATIS bmse000543 1 H27 H27 ALATIS bmse000543 1 H51 H51 ALATIS bmse000543 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 C13 O20 bmse000543 1 2 covalent SING O20 H51 bmse000543 1 3 covalent DOUB O21 C17 bmse000543 1 4 covalent SING C16 C18 bmse000543 1 5 covalent SING C16 C14 bmse000543 1 6 covalent SING C16 C8 bmse000543 1 7 covalent SING C16 H50 bmse000543 1 8 covalent SING C18 C12 bmse000543 1 9 covalent SING C18 C9 bmse000543 1 10 covalent SING C18 C1 bmse000543 1 11 covalent SING C14 C15 bmse000543 1 12 covalent SING C14 C4 bmse000543 1 13 covalent SING C14 H48 bmse000543 1 14 covalent SING C15 C19 bmse000543 1 15 covalent SING C15 C5 bmse000543 1 16 covalent SING C15 H49 bmse000543 1 17 covalent SING C12 C3 bmse000543 1 18 covalent SING C12 C11 bmse000543 1 19 covalent SING C12 H46 bmse000543 1 20 covalent SING C19 C10 bmse000543 1 21 covalent SING C19 C17 bmse000543 1 22 covalent SING C19 C2 bmse000543 1 23 covalent SING C8 C10 bmse000543 1 24 covalent SING C8 H38 bmse000543 1 25 covalent SING C8 H39 bmse000543 1 26 covalent SING C4 C3 bmse000543 1 27 covalent SING C4 H30 bmse000543 1 28 covalent SING C4 H31 bmse000543 1 29 covalent SING C10 H42 bmse000543 1 30 covalent SING C10 H43 bmse000543 1 31 covalent SING C3 H28 bmse000543 1 32 covalent SING C3 H29 bmse000543 1 33 covalent SING C9 C7 bmse000543 1 34 covalent SING C9 H40 bmse000543 1 35 covalent SING C9 H41 bmse000543 1 36 covalent SING C5 C6 bmse000543 1 37 covalent SING C5 H32 bmse000543 1 38 covalent SING C5 H33 bmse000543 1 39 covalent SING C11 C13 bmse000543 1 40 covalent SING C11 H44 bmse000543 1 41 covalent SING C11 H45 bmse000543 1 42 covalent SING C1 H22 bmse000543 1 43 covalent SING C1 H24 bmse000543 1 44 covalent SING C1 H23 bmse000543 1 45 covalent SING C17 C6 bmse000543 1 46 covalent SING C7 C13 bmse000543 1 47 covalent SING C7 H36 bmse000543 1 48 covalent SING C7 H37 bmse000543 1 49 covalent SING C6 H34 bmse000543 1 50 covalent SING C6 H35 bmse000543 1 51 covalent SING C13 H47 bmse000543 1 52 covalent SING C2 H26 bmse000543 1 53 covalent SING C2 H25 bmse000543 1 54 covalent SING C2 H27 bmse000543 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 85165324 sid androsterone 'matching entry' bmse000543 1 no PubChem 5879 cid androsterone 'matching entry' bmse000543 1 no PubChem 11486037 sid androsterone 'matching entry' bmse000543 1 no PubChem 10321647 sid androsterone 'matching entry' bmse000543 1 no PubChem 8145036 sid androsterone 'matching entry' bmse000543 1 no PubChem 29224906 sid androsterone 'matching entry' bmse000543 1 no PubChem 12157525 sid androsterone 'matching entry' bmse000543 1 no PubChem 4266383 sid androsterone 'matching entry' bmse000543 1 no PubChem 3806 sid androsterone 'matching entry' bmse000543 1 no PubChem 148682 sid androsterone 'matching entry' bmse000543 1 no PubChem 46393534 sid androsterone 'matching entry' bmse000543 1 no PubChem 585814 sid androsterone 'matching entry' bmse000543 1 no PubChem 50110893 sid androsterone 'matching entry' bmse000543 1 no PubChem 48319927 sid androsterone 'matching entry' bmse000543 1 no PubChem 22391536 sid androsterone 'matching entry' bmse000543 1 no PubChem 24853102 sid androsterone 'matching entry' bmse000543 1 no PubChem 854588 sid androsterone 'matching entry' bmse000543 1 no PubChem 75252 sid androsterone 'matching entry' bmse000543 1 no 'CAS Registry' 53-41-8 'registry number' androsterone 'matching entry' bmse000543 1 no Sigma-Aldrich 219010_ALDRICH ? androsterone 'matching entry' bmse000543 1 no ChEBI CHEBI:16032 ? androsterone 'matching entry' bmse000543 1 no ChemIDplus 000053418 ? androsterone 'matching entry' bmse000543 1 no 'Caswell No.' 051G ? androsterone 'matching entry' bmse000543 1 no 'Shanghai Institute of Organic Chemistry' 1x8j ? androsterone 'matching entry' bmse000543 1 no ChemSpider 5668 ? androsterone 'matching entry' bmse000543 1 no MMDB 31956.7 ? androsterone 'matching entry' bmse000543 1 no EINECS 200-173-4 ? androsterone 'matching entry' bmse000543 1 no DTP/NCI 9898 ? androsterone 'matching entry' bmse000543 1 no 'EPA Pesticide Chemical Code' 126501 ? androsterone 'matching entry' bmse000543 1 no LipidMAPS LMST02020001 ? androsterone 'matching entry' bmse000543 1 no ZINC ZINC03861550 ? androsterone 'matching entry' bmse000543 1 no PDSP Prestwick_689 ? androsterone 'matching entry' bmse000543 1 no KEGG C00523 'compound ID' androsterone 'matching entry' bmse000543 1 no 'Beilstein Handbook Reference' 4-08-00-00642 ? androsterone 'matching entry' bmse000543 1 no NCGC NCGC00161664-02 ? androsterone 'matching entry' bmse000543 1 yes MMCD cq_00374 ? androsterone 'matching entry' bmse000543 1 yes MDL MFCD00003618 ? androsterone 'matching entry' bmse000543 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 bmse000543 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000543 _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 androsterone 'natural abundance' 1 $androsterone Solute Saturated 1 Sigma androsterone n/a bmse000543 1 2 acetone '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000543 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000543 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 bmse000543 _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 bmse000543 1 temperature 298 K bmse000543 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000543 _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' bmse000543 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000543 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000543 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000543 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000543 2 Processing bmse000543 2 'Data analysis' bmse000543 2 'Peak picking' bmse000543 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000543 _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' bmse000543 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000543 3 'Peak picking' bmse000543 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000543 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000543 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000543 4 'Peak picking' bmse000543 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 bmse000543 _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 bmse000543 _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 bmse000543 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000543 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000543 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000543 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000543 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000543 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000543 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000543 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' bmse000543 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000543 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000543 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000543 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000543 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000543 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000543 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000543 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000543 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000543 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000543 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000543 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000543 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000543 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000543 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000543 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 bmse000543 _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 bmse000543 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000543 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 bmse000543 _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 bmse000543 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000543 1 3 '1D 13C' 1 $sample_1 bmse000543 1 4 '1D DEPT90' 1 $sample_1 bmse000543 1 5 '1D DEPT135' 1 $sample_1 bmse000543 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000543 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000543 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000543 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 bmse000543 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 C16 C 13 56.573 1 C3 bmse000543 1 2 1 1 1 C18 C 13 37.958 1 C4 bmse000543 1 3 1 1 1 C14 C 13 36.882 1 C5 bmse000543 1 4 1 1 1 C15 C 13 53.297 1 C6 bmse000543 1 5 1 1 1 C12 C 13 40.794 1 C7 bmse000543 1 6 1 1 1 C19 C 13 49.178 1 C8 bmse000543 1 7 1 1 1 C8 C 13 21.789 1 C9 bmse000543 1 8 1 1 1 C4 C 13 32.775 1 C10 bmse000543 1 9 1 1 1 C10 C 13 33.647 1 C11 bmse000543 1 10 1 1 1 C3 C 13 30.212 1 C12 bmse000543 1 11 1 1 1 C9 C 13 34.098 1 C13 bmse000543 1 12 1 1 1 C5 C 13 23.315 1 C14 bmse000543 1 13 1 1 1 C11 C 13 30.875 1 C15 bmse000543 1 14 1 1 1 C1 C 13 12.602 1 C16 bmse000543 1 15 1 1 1 C17 C 13 220.637 1 C17 bmse000543 1 16 1 1 1 C7 C 13 37.885 1 C18 bmse000543 1 17 1 1 1 C6 C 13 36.991 1 C19 bmse000543 1 18 1 1 1 C13 C 13 66.925 1 C20 bmse000543 1 19 1 1 1 C2 C 13 15.053 1 C21 bmse000543 1 20 1 1 1 H50 H 1 0.787 1 H22 bmse000543 1 21 1 1 1 H48 H 1 1.416 4 H23 bmse000543 1 22 1 1 1 H49 H 1 1.416 4 H24 bmse000543 1 23 1 1 1 H46 H 1 1.416 4 H25 bmse000543 1 24 1 1 1 H38 H 1 1.416 4 H26 bmse000543 1 25 1 1 1 H39 H 1 1.416 4 H27 bmse000543 1 26 1 1 1 H30 H 1 1.813 2 H28 bmse000543 1 27 1 1 1 H30 H 1 1.028 2 H28 bmse000543 1 28 1 1 1 H31 H 1 1.813 2 H29 bmse000543 1 29 1 1 1 H31 H 1 1.028 2 H29 bmse000543 1 30 1 1 1 H42 H 1 1.416 4 H30 bmse000543 1 31 1 1 1 H43 H 1 1.416 4 H31 bmse000543 1 32 1 1 1 H28 H 1 1.416 4 H32 bmse000543 1 33 1 1 1 H29 H 1 1.416 4 H33 bmse000543 1 34 1 1 1 H40 H 1 1.416 4 H34 bmse000543 1 35 1 1 1 H41 H 1 1.416 4 H35 bmse000543 1 36 1 1 1 H32 H 1 1.967 4 H36 bmse000543 1 37 1 1 1 H32 H 1 1.416 4 H36 bmse000543 1 38 1 1 1 H33 H 1 1.967 4 H37 bmse000543 1 39 1 1 1 H33 H 1 1.416 4 H37 bmse000543 1 40 1 1 1 H44 H 1 1.416 4 H38 bmse000543 1 41 1 1 1 H45 H 1 1.416 4 H39 bmse000543 1 42 1 1 1 H22 H 1 0.836 4 H40 bmse000543 1 43 1 1 1 H24 H 1 0.836 4 H41 bmse000543 1 44 1 1 1 H23 H 1 0.836 4 H42 bmse000543 1 45 1 1 1 H36 H 1 1.416 4 H43 bmse000543 1 46 1 1 1 H37 H 1 1.416 4 H44 bmse000543 1 47 1 1 1 H34 H 1 2.365 2 H45 bmse000543 1 48 1 1 1 H34 H 1 1.967 2 H45 bmse000543 1 49 1 1 1 H35 H 1 2.365 2 H46 bmse000543 1 50 1 1 1 H35 H 1 1.967 2 H46 bmse000543 1 51 1 1 1 H47 H 1 3.946 1 H47 bmse000543 1 52 1 1 1 H26 H 1 0.836 4 H48 bmse000543 1 53 1 1 1 H25 H 1 0.836 4 H49 bmse000543 1 54 1 1 1 H27 H 1 0.836 4 H50 bmse000543 1 55 1 1 1 H51 H 1 3.284 1 H51 bmse000543 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 bmse000543 _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 bmse000543 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 bmse000543 1 4 $software_4 bmse000543 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000543 1 2 bmse000543 1 3 bmse000543 1 4 bmse000543 1 5 bmse000543 1 6 bmse000543 1 7 bmse000543 1 8 bmse000543 1 9 bmse000543 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000543 1 2 1 0.5 integration bmse000543 1 3 2 0.5 integration bmse000543 1 4 1 0.5 integration bmse000543 1 5 16 0.5 integration bmse000543 1 6 1 0.5 integration bmse000543 1 7 6 0.5 integration bmse000543 1 8 1 0.5 integration bmse000543 1 9 1 0.5 integration bmse000543 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 3.946 sxt bmse000543 1 2 1 2.365 dd bmse000543 1 3 1 1.967 m bmse000543 1 4 1 1.813 m bmse000543 1 5 1 1.416 m bmse000543 1 6 1 1.028 m bmse000543 1 7 1 0.836 dd bmse000543 1 8 1 0.787 m bmse000543 1 9 1 3.284 ? bmse000543 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_assembly_ID _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 3.946 1 1 1 1 H47 bmse000543 1 2 1 2.365 1 1 1 1 H34 bmse000543 1 2 1 2.365 1 1 1 1 H35 bmse000543 1 3 1 1.967 1 1 1 1 H32 bmse000543 1 3 1 1.967 1 1 1 1 H33 bmse000543 1 3 1 1.967 1 1 1 1 H35 bmse000543 1 3 1 1.967 1 1 1 1 H35 bmse000543 1 4 1 1.813 1 1 1 1 H30 bmse000543 1 4 1 1.813 1 1 1 1 H31 bmse000543 1 5 1 1.416 1 1 1 1 H48 bmse000543 1 5 1 1.416 1 1 1 1 H49 bmse000543 1 5 1 1.416 1 1 1 1 H46 bmse000543 1 5 1 1.416 1 1 1 1 H38 bmse000543 1 5 1 1.416 1 1 1 1 H39 bmse000543 1 5 1 1.416 1 1 1 1 H42 bmse000543 1 5 1 1.416 1 1 1 1 H43 bmse000543 1 5 1 1.416 1 1 1 1 H28 bmse000543 1 5 1 1.416 1 1 1 1 H29 bmse000543 1 5 1 1.416 1 1 1 1 H40 bmse000543 1 5 1 1.416 1 1 1 1 H41 bmse000543 1 5 1 1.416 1 1 1 1 H32 bmse000543 1 5 1 1.416 1 1 1 1 H33 bmse000543 1 5 1 1.416 1 1 1 1 H44 bmse000543 1 5 1 1.416 1 1 1 1 H45 bmse000543 1 5 1 1.416 1 1 1 1 H36 bmse000543 1 5 1 1.416 1 1 1 1 H37 bmse000543 1 6 1 1.028 1 1 1 1 H30 bmse000543 1 6 1 1.028 1 1 1 1 H31 bmse000543 1 7 1 0.836 1 1 1 1 H22 bmse000543 1 7 1 0.836 1 1 1 1 H24 bmse000543 1 7 1 0.836 1 1 1 1 H23 bmse000543 1 7 1 0.836 1 1 1 1 H26 bmse000543 1 7 1 0.836 1 1 1 1 H25 bmse000543 1 7 1 0.836 1 1 1 1 H27 bmse000543 1 8 1 0.787 1 1 1 1 H50 bmse000543 1 9 1 3.284 1 1 1 1 H51 bmse000543 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000543 1 2 bmse000543 1 3 bmse000543 1 4 bmse000543 1 5 bmse000543 1 6 bmse000543 1 7 bmse000543 1 8 bmse000543 1 9 bmse000543 1 10 bmse000543 1 11 bmse000543 1 12 bmse000543 1 13 bmse000543 1 14 bmse000543 1 15 bmse000543 1 16 bmse000543 1 17 bmse000543 1 18 bmse000543 1 19 bmse000543 1 20 bmse000543 1 21 bmse000543 1 22 bmse000543 1 23 bmse000543 1 24 bmse000543 1 25 bmse000543 1 26 bmse000543 1 27 bmse000543 1 28 bmse000543 1 29 bmse000543 1 30 bmse000543 1 31 bmse000543 1 32 bmse000543 1 33 bmse000543 1 34 bmse000543 1 35 bmse000543 1 36 bmse000543 1 37 bmse000543 1 38 bmse000543 1 39 bmse000543 1 40 bmse000543 1 41 bmse000543 1 42 bmse000543 1 43 bmse000543 1 44 bmse000543 1 45 bmse000543 1 46 bmse000543 1 47 bmse000543 1 48 bmse000543 1 49 bmse000543 1 50 bmse000543 1 51 bmse000543 1 52 bmse000543 1 53 bmse000543 1 54 bmse000543 1 55 bmse000543 1 56 bmse000543 1 57 bmse000543 1 58 bmse000543 1 59 bmse000543 1 60 bmse000543 1 61 bmse000543 1 62 bmse000543 1 63 bmse000543 1 64 bmse000543 1 65 bmse000543 1 66 bmse000543 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 638096 Height bmse000543 1 2 662566 Height bmse000543 1 3 795172 Height bmse000543 1 4 766524 Height bmse000543 1 5 501600 Height bmse000543 1 6 563587 Height bmse000543 1 7 663073 Height bmse000543 1 8 569032 Height bmse000543 1 9 444211 Height bmse000543 1 10 612576 Height bmse000543 1 11 595070 Height bmse000543 1 12 445740 Height bmse000543 1 13 427926 Height bmse000543 1 14 416761 Height bmse000543 1 15 447311 Height bmse000543 1 16 454631 Height bmse000543 1 17 463965 Height bmse000543 1 18 578225 Height bmse000543 1 19 530037 Height bmse000543 1 20 528928 Height bmse000543 1 21 1171317 Height bmse000543 1 22 789101 Height bmse000543 1 23 672832 Height bmse000543 1 24 673481 Height bmse000543 1 25 850662 Height bmse000543 1 26 733872 Height bmse000543 1 27 597131 Height bmse000543 1 28 555824 Height bmse000543 1 29 1029075 Height bmse000543 1 30 982939 Height bmse000543 1 31 550939 Height bmse000543 1 32 520476 Height bmse000543 1 33 632568 Height bmse000543 1 34 618663 Height bmse000543 1 35 603514 Height bmse000543 1 36 1341246 Height bmse000543 1 37 1336473 Height bmse000543 1 38 859042 Height bmse000543 1 39 640371 Height bmse000543 1 40 656192 Height bmse000543 1 41 906068 Height bmse000543 1 42 564983 Height bmse000543 1 43 824573 Height bmse000543 1 44 893220 Height bmse000543 1 45 723163 Height bmse000543 1 46 561243 Height bmse000543 1 47 738817 Height bmse000543 1 48 1000994 Height bmse000543 1 49 1009263 Height bmse000543 1 50 550308 Height bmse000543 1 51 539167 Height bmse000543 1 52 187158 Height bmse000543 1 53 184917 Height bmse000543 1 54 422211 Height bmse000543 1 55 409457 Height bmse000543 1 56 380640 Height bmse000543 1 57 361993 Height bmse000543 1 58 132244 Height bmse000543 1 59 131094 Height bmse000543 1 60 8019437 Height bmse000543 1 61 7641914 Height bmse000543 1 62 541699 Height bmse000543 1 63 549479 Height bmse000543 1 64 537162 Height bmse000543 1 65 324152 Height bmse000543 1 66 288300 Height bmse000543 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 3.949 bmse000543 1 2 1 3.944 bmse000543 1 3 1 3.286 bmse000543 1 4 1 3.280 bmse000543 1 5 1 2.356 bmse000543 1 6 1 2.339 bmse000543 1 7 1 2.005 bmse000543 1 8 1 1.986 bmse000543 1 9 1 1.968 bmse000543 1 10 1 1.950 bmse000543 1 11 1 1.948 bmse000543 1 12 1 1.937 bmse000543 1 13 1 1.925 bmse000543 1 14 1 1.830 bmse000543 1 15 1 1.824 bmse000543 1 16 1 1.805 bmse000543 1 17 1 1.798 bmse000543 1 18 1 1.716 bmse000543 1 19 1 1.710 bmse000543 1 20 1 1.698 bmse000543 1 21 1 1.686 bmse000543 1 22 1 1.679 bmse000543 1 23 1 1.672 bmse000543 1 24 1 1.659 bmse000543 1 25 1 1.651 bmse000543 1 26 1 1.645 bmse000543 1 27 1 1.638 bmse000543 1 28 1 1.622 bmse000543 1 29 1 1.603 bmse000543 1 30 1 1.590 bmse000543 1 31 1 1.568 bmse000543 1 32 1 1.528 bmse000543 1 33 1 1.504 bmse000543 1 34 1 1.476 bmse000543 1 35 1 1.471 bmse000543 1 36 1 1.416 bmse000543 1 37 1 1.408 bmse000543 1 38 1 1.400 bmse000543 1 39 1 1.365 bmse000543 1 40 1 1.360 bmse000543 1 41 1 1.327 bmse000543 1 42 1 1.319 bmse000543 1 43 1 1.302 bmse000543 1 44 1 1.294 bmse000543 1 45 1 1.268 bmse000543 1 46 1 1.243 bmse000543 1 47 1 1.235 bmse000543 1 48 1 1.221 bmse000543 1 49 1 1.216 bmse000543 1 50 1 1.191 bmse000543 1 51 1 1.183 bmse000543 1 52 1 1.069 bmse000543 1 53 1 1.060 bmse000543 1 54 1 1.046 bmse000543 1 55 1 1.035 bmse000543 1 56 1 1.021 bmse000543 1 57 1 1.011 bmse000543 1 58 1 0.996 bmse000543 1 59 1 0.986 bmse000543 1 60 1 0.837 bmse000543 1 61 1 0.834 bmse000543 1 62 1 0.806 bmse000543 1 63 1 0.803 bmse000543 1 64 1 0.799 bmse000543 1 65 1 0.781 bmse000543 1 66 1 0.773 bmse000543 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 bmse000543 _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 bmse000543 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 bmse000543 2 4 $software_4 bmse000543 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000543 2 2 bmse000543 2 3 bmse000543 2 4 bmse000543 2 5 bmse000543 2 6 bmse000543 2 7 bmse000543 2 8 bmse000543 2 9 bmse000543 2 10 bmse000543 2 11 bmse000543 2 12 bmse000543 2 13 bmse000543 2 14 bmse000543 2 15 bmse000543 2 16 bmse000543 2 17 bmse000543 2 18 bmse000543 2 19 bmse000543 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 1 220.215 s bmse000543 2 2 1 66.486 ? bmse000543 2 3 1 56.136 ? bmse000543 2 4 1 52.861 ? bmse000543 2 5 1 48.735 ? bmse000543 2 6 1 40.357 ? bmse000543 2 7 1 37.518 ? bmse000543 2 8 1 37.448 ? bmse000543 2 9 1 36.547 ? bmse000543 2 10 1 36.446 ? bmse000543 2 11 1 33.665 ? bmse000543 2 12 1 33.207 ? bmse000543 2 13 1 32.34 ? bmse000543 2 14 1 30.335 ? bmse000543 2 15 1 29.776 ? bmse000543 2 16 1 22.872 ? bmse000543 2 17 1 21.355 ? bmse000543 2 18 1 15.053 ? bmse000543 2 19 1 12.602 ? bmse000543 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_assembly_ID _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 1 220.215 1 1 1 1 C17 bmse000543 2 2 1 66.486 1 1 1 1 C13 bmse000543 2 3 1 56.136 1 1 1 1 C16 bmse000543 2 4 1 52.861 1 1 1 1 C15 bmse000543 2 5 1 48.735 1 1 1 1 C19 bmse000543 2 6 1 40.357 1 1 1 1 C12 bmse000543 2 7 1 37.518 1 1 1 1 C18 bmse000543 2 8 1 37.448 1 1 1 1 C7 bmse000543 2 9 1 36.547 1 1 1 1 C6 bmse000543 2 10 1 36.446 1 1 1 1 C14 bmse000543 2 11 1 33.665 1 1 1 1 C9 bmse000543 2 12 1 33.207 1 1 1 1 C10 bmse000543 2 13 1 32.34 1 1 1 1 C4 bmse000543 2 14 1 30.335 1 1 1 1 C11 bmse000543 2 15 1 29.776 1 1 1 1 C3 bmse000543 2 16 1 22.872 1 1 1 1 C5 bmse000543 2 17 1 21.355 1 1 1 1 C8 bmse000543 2 18 1 15.053 1 1 1 1 C2 bmse000543 2 19 1 12.602 1 1 1 1 C1 bmse000543 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000543 2 2 bmse000543 2 3 bmse000543 2 4 bmse000543 2 5 bmse000543 2 6 bmse000543 2 7 bmse000543 2 8 bmse000543 2 9 bmse000543 2 10 bmse000543 2 11 bmse000543 2 12 bmse000543 2 13 bmse000543 2 14 bmse000543 2 15 bmse000543 2 16 bmse000543 2 17 bmse000543 2 18 bmse000543 2 19 bmse000543 2 20 bmse000543 2 21 bmse000543 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 985925440 Height bmse000543 2 2 1280099840 Height bmse000543 2 3 2436482304 Height bmse000543 2 4 2431529472 Height bmse000543 2 5 865936384 Height bmse000543 2 6 2071919744 Height bmse000543 2 7 1262065024 Height bmse000543 2 8 2740247296 Height bmse000543 2 9 1708920064 Height bmse000543 2 10 2355809024 Height bmse000543 2 11 2372616960 Height bmse000543 2 12 3423288320 Height bmse000543 2 13 2318189568 Height bmse000543 2 14 3452560896 Height bmse000543 2 15 3112403200 Height bmse000543 2 16 2170779136 Height bmse000543 2 17 2615462144 Height bmse000543 2 18 1542516480 Height bmse000543 2 19 1456956288 Height bmse000543 2 20 1319744768 Height bmse000543 2 21 1315585664 Height bmse000543 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 1 220.227 bmse000543 2 2 1 66.516 bmse000543 2 3 1 56.160 bmse000543 2 4 1 52.885 bmse000543 2 5 1 48.763 bmse000543 2 6 1 40.376 bmse000543 2 7 1 37.545 bmse000543 2 8 1 37.472 bmse000543 2 9 1 36.579 bmse000543 2 10 1 36.470 bmse000543 2 11 1 33.691 bmse000543 2 12 1 33.233 bmse000543 2 13 1 32.353 bmse000543 2 14 1 30.363 bmse000543 2 15 1 29.798 bmse000543 2 16 1 22.896 bmse000543 2 17 1 21.371 bmse000543 2 18 1 14.641 bmse000543 2 19 1 14.624 bmse000543 2 20 1 12.191 bmse000543 2 21 1 12.175 bmse000543 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 bmse000543 _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 bmse000543 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 bmse000543 3 4 $software_4 bmse000543 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000543 3 2 bmse000543 3 3 bmse000543 3 4 bmse000543 3 5 bmse000543 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 66.479 s bmse000543 3 2 1 56.134 ? bmse000543 3 3 1 52.859 ? bmse000543 3 4 1 40.35 ? bmse000543 3 5 1 36.442 ? bmse000543 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_assembly_ID _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 66.479 1 1 1 1 C13 bmse000543 3 2 1 56.134 1 1 1 1 C16 bmse000543 3 3 1 52.859 1 1 1 1 C15 bmse000543 3 4 1 40.35 1 1 1 1 C12 bmse000543 3 5 1 36.442 1 1 1 1 C14 bmse000543 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 bmse000543 _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 bmse000543 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 bmse000543 4 4 $software_4 bmse000543 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000543 4 2 bmse000543 4 3 bmse000543 4 4 bmse000543 4 5 bmse000543 4 6 bmse000543 4 7 bmse000543 4 8 bmse000543 4 9 bmse000543 4 10 bmse000543 4 11 bmse000543 4 12 bmse000543 4 13 bmse000543 4 14 bmse000543 4 15 bmse000543 4 16 bmse000543 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 66.479 positive s bmse000543 4 2 1 56.134 positive ? bmse000543 4 3 1 52.859 positive ? bmse000543 4 4 1 40.35 positive ? bmse000543 4 5 1 37.44 negative ? bmse000543 4 6 1 36.548 negative ? bmse000543 4 7 1 36.442 positive ? bmse000543 4 8 1 33.659 negative ? bmse000543 4 9 1 33.202 negative ? bmse000543 4 10 1 32.331 negative ? bmse000543 4 11 1 30.335 negative ? bmse000543 4 12 1 29.766 negative ? bmse000543 4 13 1 22.864 negative ? bmse000543 4 14 1 21.346 negative ? bmse000543 4 15 1 14.607 positive ? bmse000543 4 16 1 12.154 positive ? bmse000543 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_assembly_ID _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 66.479 1 1 1 1 C13 bmse000543 4 2 1 56.134 1 1 1 1 C16 bmse000543 4 3 1 52.859 1 1 1 1 C15 bmse000543 4 4 1 40.35 1 1 1 1 C12 bmse000543 4 5 1 37.44 1 1 1 1 C7 bmse000543 4 6 1 36.548 1 1 1 1 C6 bmse000543 4 7 1 36.442 1 1 1 1 C14 bmse000543 4 8 1 33.659 1 1 1 1 C9 bmse000543 4 9 1 33.202 1 1 1 1 C10 bmse000543 4 10 1 32.331 1 1 1 1 C4 bmse000543 4 11 1 30.335 1 1 1 1 C11 bmse000543 4 12 1 29.766 1 1 1 1 C3 bmse000543 4 13 1 22.864 1 1 1 1 C5 bmse000543 4 14 1 21.346 1 1 1 1 C8 bmse000543 4 15 1 14.607 1 1 1 1 C2 bmse000543 4 16 1 12.154 1 1 1 1 C1 bmse000543 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000543 _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 bmse000543 5 2 C 13 'Full C' 21367.5213675214 bmse000543 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 bmse000543 5 3 $software_3 bmse000543 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000543 5 2 bmse000543 5 3 bmse000543 5 4 bmse000543 5 5 bmse000543 5 6 bmse000543 5 7 bmse000543 5 8 bmse000543 5 9 bmse000543 5 10 bmse000543 5 11 bmse000543 5 12 bmse000543 5 13 bmse000543 5 14 bmse000543 5 15 bmse000543 5 16 bmse000543 5 17 bmse000543 5 18 bmse000543 5 19 bmse000543 5 20 bmse000543 5 21 bmse000543 5 22 bmse000543 5 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 3.944 1JCH bmse000543 5 1 2 66.203 1JCH bmse000543 5 2 1 0.8 1JCH bmse000543 5 2 2 56.459 1JCH bmse000543 5 3 1 1.297 1JCH bmse000543 5 3 2 53.136 1JCH bmse000543 5 4 1 1.679 1JCH bmse000543 5 4 2 40.385 1JCH bmse000543 5 5 1 1.47 1JCH bmse000543 5 5 2 37.064 1JCH bmse000543 5 6 1 1.348 1JCH bmse000543 5 6 2 37.064 1JCH bmse000543 5 7 1 2.368 1JCH bmse000543 5 7 2 36.389 1JCH bmse000543 5 8 1 1.983 1JCH bmse000543 5 8 2 36.389 1JCH bmse000543 5 9 1 1.598 1JCH bmse000543 5 9 2 36.315 1JCH bmse000543 5 10 1 1.41 1JCH bmse000543 5 10 2 33.226 1JCH bmse000543 5 11 1 1.704 1JCH bmse000543 5 11 2 33.062 1JCH bmse000543 5 12 1 1.185 1JCH bmse000543 5 12 2 33.062 1JCH bmse000543 5 13 1 1.81 1JCH bmse000543 5 13 2 31.775 1JCH bmse000543 5 14 1 1.034 1JCH bmse000543 5 14 2 31.775 1JCH bmse000543 5 15 1 1.608 1JCH bmse000543 5 15 2 30.05 1JCH bmse000543 5 16 1 1.22 1JCH bmse000543 5 16 2 29.735 1JCH bmse000543 5 17 1 1.924 1JCH bmse000543 5 17 2 22.459 1JCH bmse000543 5 18 1 1.527 LR bmse000543 5 18 2 22.459 LR bmse000543 5 19 1 1.664 1JCH bmse000543 5 19 2 21.099 1JCH bmse000543 5 20 1 1.312 LR bmse000543 5 20 2 21.099 LR bmse000543 5 21 1 0.833 1JCH bmse000543 5 21 2 14.479 1JCH bmse000543 5 22 1 0.837 1JCH bmse000543 5 22 2 11.809 1JCH bmse000543 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_assembly_ID _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 3.944 1 1 1 1 C13 1 bmse000543 5 1 2 66.203 1 1 1 1 H47 1 bmse000543 5 2 1 0.8 1 1 1 1 H50 1 bmse000543 5 2 2 56.459 1 1 1 1 C16 1 bmse000543 5 3 1 1.297 1 1 1 1 H49 1 bmse000543 5 3 2 53.136 1 1 1 1 C15 1 bmse000543 5 4 1 1.679 1 1 1 1 H46 1 bmse000543 5 4 2 40.385 1 1 1 1 C12 1 bmse000543 5 5 1 1.47 1 1 1 1 H36 1 bmse000543 5 5 1 1.47 1 1 1 1 H37 1 bmse000543 5 5 2 37.064 1 1 1 1 C7 1 bmse000543 5 6 1 1.348 1 1 1 1 H36 1 bmse000543 5 6 1 1.348 1 1 1 1 H37 1 bmse000543 5 6 2 37.064 1 1 1 1 C7 1 bmse000543 5 7 1 2.368 1 1 1 1 H34 1 bmse000543 5 7 1 2.368 1 1 1 1 H35 1 bmse000543 5 7 2 36.389 1 1 1 1 C6 1 bmse000543 5 8 1 1.983 1 1 1 1 H34 1 bmse000543 5 8 1 1.983 1 1 1 1 H35 1 bmse000543 5 8 2 36.389 1 1 1 1 C6 1 bmse000543 5 9 1 1.598 1 1 1 1 H48 1 bmse000543 5 9 2 36.315 1 1 1 1 C14 1 bmse000543 5 10 1 1.41 1 1 1 1 H40 1 bmse000543 5 10 1 1.41 1 1 1 1 H41 1 bmse000543 5 10 2 33.226 1 1 1 1 C9 1 bmse000543 5 11 1 1.704 1 1 1 1 H42 1 bmse000543 5 11 1 1.704 1 1 1 1 H43 1 bmse000543 5 11 2 33.062 1 1 1 1 C10 1 bmse000543 5 12 1 1.185 1 1 1 1 H42 1 bmse000543 5 12 1 1.185 1 1 1 1 H43 1 bmse000543 5 12 2 33.062 1 1 1 1 C10 1 bmse000543 5 13 1 1.81 1 1 1 1 H30 1 bmse000543 5 13 1 1.81 1 1 1 1 H31 1 bmse000543 5 13 2 31.775 1 1 1 1 C4 1 bmse000543 5 14 1 1.034 1 1 1 1 H30 1 bmse000543 5 14 1 1.034 1 1 1 1 H31 1 bmse000543 5 14 2 31.775 1 1 1 1 C4 1 bmse000543 5 15 1 1.608 1 1 1 1 H44 1 bmse000543 5 15 1 1.608 1 1 1 1 H45 1 bmse000543 5 15 2 30.05 1 1 1 1 C11 1 bmse000543 5 16 1 1.22 1 1 1 1 H28 1 bmse000543 5 16 1 1.22 1 1 1 1 H29 1 bmse000543 5 16 2 29.735 1 1 1 1 C3 1 bmse000543 5 17 1 1.924 1 1 1 1 H32 1 bmse000543 5 17 1 1.924 1 1 1 1 H33 1 bmse000543 5 17 2 22.459 1 1 1 1 C5 1 bmse000543 5 18 1 1.527 1 1 1 1 H32 1 bmse000543 5 18 1 1.527 1 1 1 1 H33 1 bmse000543 5 18 2 22.459 1 1 1 1 C5 1 bmse000543 5 19 1 1.664 1 1 1 1 H38 1 bmse000543 5 19 1 1.664 1 1 1 1 H39 1 bmse000543 5 19 2 21.099 1 1 1 1 C8 1 bmse000543 5 20 1 1.312 1 1 1 1 H38 1 bmse000543 5 20 1 1.312 1 1 1 1 H39 1 bmse000543 5 20 2 21.099 1 1 1 1 C8 1 bmse000543 5 21 1 0.833 1 1 1 1 H26 1 bmse000543 5 21 1 0.833 1 1 1 1 H25 1 bmse000543 5 21 1 0.833 1 1 1 1 H27 1 bmse000543 5 21 2 14.479 1 1 1 1 C2 1 bmse000543 5 22 1 0.837 1 1 1 1 H22 1 bmse000543 5 22 1 0.837 1 1 1 1 H24 1 bmse000543 5 22 1 0.837 1 1 1 1 H23 1 bmse000543 5 22 2 11.809 1 1 1 1 C1 1 bmse000543 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000543 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6510.41666666667 bmse000543 6 2 C 13 'Full C' 28901.7341040462 bmse000543 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 bmse000543 6 3 $software_3 bmse000543 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000543 6 2 bmse000543 6 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 3.952 1JCH bmse000543 6 1 2 40.952 1JCH bmse000543 6 2 1 3.952 1JCH bmse000543 6 2 2 33.908 1JCH bmse000543 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_assembly_ID _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 3.952 1 1 1 1 H47 1 bmse000543 6 1 2 40.952 1 1 1 1 C12 1 bmse000543 6 2 1 3.952 1 1 1 1 H47 1 bmse000543 6 2 2 33.908 1 1 1 1 C9 1 bmse000543 6 stop_ save_