data_bmse000476 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000476 _Entry.Title 5-pregnen-3-beta-ol-20-one _Entry.Version_type update _Entry.Submission_date 2008-04-18 _Entry.Accession_date 2008-04-18 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-04-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000476 _Entry.BMRB_internal_directory_name 5_pregnen_3_beta_ol_20_one loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000476 2 Mark Anderson E. bmse000476 3 John Markley L. bmse000476 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 bmse000476 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000476 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 bmse000476 '1H chemical shifts' 31 bmse000476 '1H chemical shifts' 31 bmse000476 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-04-18 2008-04-18 original BMRB 'Original spectra from MMC' bmse000476 2 . . 2008-06-17 2008-04-18 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000476 3 . . 2008-07-09 2008-04-18 update BMRB 'fixed misplaced 2D coordinates' bmse000476 4 . . 2008-10-21 2008-04-18 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000476 5 . . 2008-10-21 2008-04-18 update BMRB 'Added assembly and entity information' bmse000476 6 . . 2008-10-28 2008-04-18 update BMRB 'added image and structure file paths' bmse000476 7 . . 2008-11-03 2008-04-18 update BMRB 'Altered tag names due to dictionary update' bmse000476 8 . . 2009-06-03 2008-04-18 update Author 'Updated data with new 13C reference' bmse000476 9 . . 2009-06-04 2008-04-18 update Author 'Updated data with new 13C reference' bmse000476 10 . . 2009-06-18 2008-04-18 update Author 'removed previous assignments,' bmse000476 11 . . 2009-06-18 2008-04-18 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000476 12 . . 2009-07-20 2008-04-18 update BMRB 'Updated the InChI string to match PubChem' bmse000476 13 . . 2010-02-05 2008-04-18 update Author 'updated peak lists with new referencing' bmse000476 14 . . 2010-11-11 2008-04-18 update BMRB 'Reset sweep widths to those found in parameter files' bmse000476 15 . . 2010-11-30 2008-04-18 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000476 16 . . 2011-03-04 2008-04-18 update BMRB 'Fixed peak list ID issue' bmse000476 17 . . 2011-04-04 2008-04-18 update BMRB 'Added Provenance tag to chem_comp' bmse000476 18 . . 2011-04-11 2008-04-18 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000476 19 . . 2011-09-09 2008-04-18 update BMRB 'Brought up to date with latest Dictionary' bmse000476 20 . . 2011-09-21 2008-04-18 update BMRB 'Standardized Experiment_file data paths' bmse000476 21 . . 2011-09-21 2008-04-18 update BMRB 'Added base dir to data file path' bmse000476 22 . . 2011-12-14 2008-04-18 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000476 23 . . 2012-09-13 2008-04-18 update BMRB 'Added PubChem SID 85165262 to database loop' bmse000476 24 . . 2012-10-17 2008-04-18 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000476 25 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000476 26 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000476 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000476 _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. bmse000476 1 2 T. Barrett T. ? bmse000476 1 3 D. Benson D. A. bmse000476 1 4 S. Bryant S. H. bmse000476 1 5 K. Canese K. ? bmse000476 1 6 V. Chetvenin V. ? bmse000476 1 7 D. Church D. M. bmse000476 1 8 M. DiCuccio M. ? bmse000476 1 9 R. Edgar R. ? bmse000476 1 10 S. Federhen S. ? bmse000476 1 11 L. Geer L. Y. bmse000476 1 12 W. Helmberg W. ? bmse000476 1 13 Y. Kapustin Y. ? bmse000476 1 14 D. Kenton D. L. bmse000476 1 15 O. Khovayko O. ? bmse000476 1 16 D. Lipman D. J. bmse000476 1 17 T. Madden T. L. bmse000476 1 18 D. Maglott D. R. bmse000476 1 19 J. Ostell J. ? bmse000476 1 20 K. Pruitt K. D. bmse000476 1 21 G. Schuler G. D. bmse000476 1 22 L. Schriml L. M. bmse000476 1 23 E. Sequeira E. ? bmse000476 1 24 S. Sherry S. T. bmse000476 1 25 K. Sirotkin K. ? bmse000476 1 26 A. Souvorov A. ? bmse000476 1 27 G. Starchenko G. ? bmse000476 1 28 T. Suzek T. O. bmse000476 1 29 R. Tatusov R. ? bmse000476 1 30 T. Tatusova T. A. bmse000476 1 31 L. Bagner L. ? bmse000476 1 32 E. Yaschenko E. ? bmse000476 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000476 _Assembly.ID 1 _Assembly.Name 5-pregnen-3-beta-ol-20-one _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 5-pregnen-3-beta-ol-20-one 1 $5-pregnen-3-beta-ol-20-one yes native no no bmse000476 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_5-pregnen-3-beta-ol-20-one _Entity.Sf_category entity _Entity.Sf_framecode 5-pregnen-3-beta-ol-20-one _Entity.Entry_ID bmse000476 _Entity.ID 1 _Entity.Name 5-pregnen-3-beta-ol-20-one _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 bmse000476 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 bmse000476 _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 $5-pregnen-3-beta-ol-20-one n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000476 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 bmse000476 _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 $5-pregnen-3-beta-ol-20-one 'chemical synthesis' bmse000476 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 bmse000476 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 5-pregnen-3-beta-ol-20-one _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000476 _Chem_comp.InChI_code InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C21 H32 O2' _Chem_comp.Formula_weight 316.47758 _Chem_comp.Formula_mono_iso_wt_nat 316.2402302714 _Chem_comp.Formula_mono_iso_wt_13C 337.3106818652 _Chem_comp.Formula_mono_iso_wt_15N 316.2402302714 _Chem_comp.Formula_mono_iso_wt_13C_15N 337.3106818652 _Chem_comp.Image_file_name bmse000476.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000476.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 (3BETA)-3-HYDROXYPREGN-5-EN-20-ONE synonym bmse000476 1 Pregnenolone synonym bmse000476 1 Prestwick_859 synonym bmse000476 1 3beta-Hydroxypregn-5-en-20-one synonym bmse000476 1 Prestwick3_000546 synonym bmse000476 1 5-Pregnen-3beta-ol-20-one synonym bmse000476 1 pregnenolone synonym bmse000476 1 'Pregnenolone (JAN/INN)' synonym bmse000476 1 3beta-hydroxypregn-5-ene-20-one synonym bmse000476 1 3beta-Hydroxy-5-pregnen-20-one synonym bmse000476 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/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 ; INCHI na na bmse000476 1 InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 INCHI ALATIS 3.003 bmse000476 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 ; 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone ; PUBCHEM_IUPAC_NAME bmse000476 1 ; 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000476 1 ; 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000476 1 ; 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone ; PUBCHEM_IUPAC_CAS_NAME bmse000476 1 ; 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000476 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C bmse000476 1 isomeric CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C bmse000476 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 O23 O 2.5357 -2.5030 1 bmse000476 1 O22 O 8.5179 2.5489 2 bmse000476 1 C21 C 7.9288 0.5493 3 bmse000476 1 C18 C 7.9288 -0.4507 4 bmse000476 1 C16 C 7.0628 -0.9507 5 bmse000476 1 C19 C 6.1968 -0.4507 6 bmse000476 1 C20 C 5.2868 -0.9575 7 bmse000476 1 C11 C 7.0628 1.0493 8 bmse000476 1 C17 C 8.8750 0.8540 9 bmse000476 1 C9 C 6.1968 0.5493 10 bmse000476 1 C7 C 8.8750 -0.7554 11 bmse000476 1 C6 C 9.4587 0.0493 12 bmse000476 1 C5 C 7.0789 -1.9922 13 bmse000476 1 C14 C 5.2787 -1.9991 14 bmse000476 1 C3 C 7.9288 1.5493 15 bmse000476 1 C10 C 4.3599 -0.3935 16 bmse000476 1 C4 C 6.1808 -2.5200 17 bmse000476 1 C2 C 5.2945 0.0424 18 bmse000476 1 C12 C 4.3433 -2.5489 19 bmse000476 1 C8 C 3.4121 -0.9214 20 bmse000476 1 C13 C 9.1857 1.8046 21 bmse000476 1 C15 C 3.4037 -2.0064 22 bmse000476 1 C1 C 10.1642 2.0108 23 bmse000476 1 H53 H 8.0188 -1.2959 24 bmse000476 1 H51 H 7.8022 -1.3700 25 bmse000476 1 H54 H 6.9329 -0.0257 26 bmse000476 1 H46 H 7.4613 1.5243 27 bmse000476 1 H47 H 6.6643 1.5243 28 bmse000476 1 H52 H 9.4875 0.9502 29 bmse000476 1 H42 H 5.9847 1.1319 30 bmse000476 1 H43 H 5.5862 0.4416 31 bmse000476 1 H38 H 8.6240 -1.3223 32 bmse000476 1 H39 H 9.4124 -1.0647 33 bmse000476 1 H36 H 9.9195 -0.3654 34 bmse000476 1 H37 H 9.9195 0.4640 35 bmse000476 1 H34 H 7.2969 -2.5726 36 bmse000476 1 H35 H 7.6880 -1.8767 37 bmse000476 1 H30 H 8.5488 1.5493 38 bmse000476 1 H32 H 7.9288 2.1693 39 bmse000476 1 H31 H 7.3088 1.5493 40 bmse000476 1 H44 H 4.7681 0.0732 41 bmse000476 1 H45 H 3.9700 0.0886 42 bmse000476 1 H33 H 6.1832 -3.1399 43 bmse000476 1 H27 H 5.9145 0.0377 44 bmse000476 1 H29 H 5.2993 0.6624 45 bmse000476 1 H28 H 4.6745 0.0472 46 bmse000476 1 H48 H 3.9460 -3.0248 47 bmse000476 1 H49 H 4.7443 -3.0218 48 bmse000476 1 H40 H 3.2075 -0.3361 49 bmse000476 1 H41 H 2.8004 -1.0228 50 bmse000476 1 H50 H 3.4025 -2.6264 51 bmse000476 1 H25 H 10.2921 1.4041 52 bmse000476 1 H26 H 10.7709 2.1386 53 bmse000476 1 H24 H 10.0364 2.6175 54 bmse000476 1 H55 H 2.0000 -2.1910 55 bmse000476 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O23 O1 BMRB bmse000476 1 O22 O2 BMRB bmse000476 1 C21 C3 BMRB bmse000476 1 C18 C4 BMRB bmse000476 1 C16 C5 BMRB bmse000476 1 C19 C6 BMRB bmse000476 1 C20 C7 BMRB bmse000476 1 C11 C8 BMRB bmse000476 1 C17 C9 BMRB bmse000476 1 C9 C10 BMRB bmse000476 1 C7 C11 BMRB bmse000476 1 C6 C12 BMRB bmse000476 1 C5 C13 BMRB bmse000476 1 C14 C14 BMRB bmse000476 1 C3 C15 BMRB bmse000476 1 C10 C16 BMRB bmse000476 1 C4 C17 BMRB bmse000476 1 C2 C18 BMRB bmse000476 1 C12 C19 BMRB bmse000476 1 C8 C20 BMRB bmse000476 1 C13 C21 BMRB bmse000476 1 C15 C22 BMRB bmse000476 1 C1 C23 BMRB bmse000476 1 H53 H24 BMRB bmse000476 1 H51 H25 BMRB bmse000476 1 H54 H26 BMRB bmse000476 1 H46 H27 BMRB bmse000476 1 H47 H28 BMRB bmse000476 1 H52 H29 BMRB bmse000476 1 H42 H30 BMRB bmse000476 1 H43 H31 BMRB bmse000476 1 H38 H32 BMRB bmse000476 1 H39 H33 BMRB bmse000476 1 H36 H34 BMRB bmse000476 1 H37 H35 BMRB bmse000476 1 H34 H36 BMRB bmse000476 1 H35 H37 BMRB bmse000476 1 H30 H38 BMRB bmse000476 1 H32 H39 BMRB bmse000476 1 H31 H40 BMRB bmse000476 1 H44 H41 BMRB bmse000476 1 H45 H42 BMRB bmse000476 1 H33 H43 BMRB bmse000476 1 H27 H44 BMRB bmse000476 1 H29 H45 BMRB bmse000476 1 H28 H46 BMRB bmse000476 1 H48 H47 BMRB bmse000476 1 H49 H48 BMRB bmse000476 1 H40 H49 BMRB bmse000476 1 H41 H50 BMRB bmse000476 1 H50 H51 BMRB bmse000476 1 H25 H52 BMRB bmse000476 1 H26 H53 BMRB bmse000476 1 H24 H54 BMRB bmse000476 1 H55 H55 BMRB bmse000476 1 O23 O23 ALATIS bmse000476 1 O22 O22 ALATIS bmse000476 1 C21 C21 ALATIS bmse000476 1 C18 C18 ALATIS bmse000476 1 C16 C16 ALATIS bmse000476 1 C19 C19 ALATIS bmse000476 1 C20 C20 ALATIS bmse000476 1 C11 C11 ALATIS bmse000476 1 C17 C17 ALATIS bmse000476 1 C9 C9 ALATIS bmse000476 1 C7 C7 ALATIS bmse000476 1 C6 C6 ALATIS bmse000476 1 C5 C5 ALATIS bmse000476 1 C14 C14 ALATIS bmse000476 1 C3 C3 ALATIS bmse000476 1 C10 C10 ALATIS bmse000476 1 C4 C4 ALATIS bmse000476 1 C2 C2 ALATIS bmse000476 1 C12 C12 ALATIS bmse000476 1 C8 C8 ALATIS bmse000476 1 C13 C13 ALATIS bmse000476 1 C15 C15 ALATIS bmse000476 1 C1 C1 ALATIS bmse000476 1 H53 H53 ALATIS bmse000476 1 H51 H51 ALATIS bmse000476 1 H54 H54 ALATIS bmse000476 1 H46 H46 ALATIS bmse000476 1 H47 H47 ALATIS bmse000476 1 H52 H52 ALATIS bmse000476 1 H42 H42 ALATIS bmse000476 1 H43 H43 ALATIS bmse000476 1 H38 H38 ALATIS bmse000476 1 H39 H39 ALATIS bmse000476 1 H36 H36 ALATIS bmse000476 1 H37 H37 ALATIS bmse000476 1 H34 H34 ALATIS bmse000476 1 H35 H35 ALATIS bmse000476 1 H30 H30 ALATIS bmse000476 1 H32 H32 ALATIS bmse000476 1 H31 H31 ALATIS bmse000476 1 H44 H44 ALATIS bmse000476 1 H45 H45 ALATIS bmse000476 1 H33 H33 ALATIS bmse000476 1 H27 H27 ALATIS bmse000476 1 H29 H29 ALATIS bmse000476 1 H28 H28 ALATIS bmse000476 1 H48 H48 ALATIS bmse000476 1 H49 H49 ALATIS bmse000476 1 H40 H40 ALATIS bmse000476 1 H41 H41 ALATIS bmse000476 1 H50 H50 ALATIS bmse000476 1 H25 H25 ALATIS bmse000476 1 H26 H26 ALATIS bmse000476 1 H24 H24 ALATIS bmse000476 1 H55 H55 ALATIS bmse000476 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 C15 O23 bmse000476 1 2 covalent SING O23 H55 bmse000476 1 3 covalent DOUB O22 C13 bmse000476 1 4 covalent SING C21 C18 bmse000476 1 5 covalent SING C21 C11 bmse000476 1 6 covalent SING C21 C17 bmse000476 1 7 covalent SING C21 C3 bmse000476 1 8 covalent SING C18 C16 bmse000476 1 9 covalent SING C18 C7 bmse000476 1 10 covalent SING C18 H53 bmse000476 1 11 covalent SING C16 C19 bmse000476 1 12 covalent SING C16 C5 bmse000476 1 13 covalent SING C16 H51 bmse000476 1 14 covalent SING C19 C20 bmse000476 1 15 covalent SING C19 C9 bmse000476 1 16 covalent SING C19 H54 bmse000476 1 17 covalent SING C20 C14 bmse000476 1 18 covalent SING C20 C10 bmse000476 1 19 covalent SING C20 C2 bmse000476 1 20 covalent SING C11 C9 bmse000476 1 21 covalent SING C11 H46 bmse000476 1 22 covalent SING C11 H47 bmse000476 1 23 covalent SING C17 C6 bmse000476 1 24 covalent SING C17 C13 bmse000476 1 25 covalent SING C17 H52 bmse000476 1 26 covalent SING C9 H42 bmse000476 1 27 covalent SING C9 H43 bmse000476 1 28 covalent SING C7 C6 bmse000476 1 29 covalent SING C7 H38 bmse000476 1 30 covalent SING C7 H39 bmse000476 1 31 covalent SING C6 H36 bmse000476 1 32 covalent SING C6 H37 bmse000476 1 33 covalent SING C5 C4 bmse000476 1 34 covalent SING C5 H34 bmse000476 1 35 covalent SING C5 H35 bmse000476 1 36 covalent DOUB C14 C4 bmse000476 1 37 covalent SING C14 C12 bmse000476 1 38 covalent SING C3 H30 bmse000476 1 39 covalent SING C3 H32 bmse000476 1 40 covalent SING C3 H31 bmse000476 1 41 covalent SING C10 C8 bmse000476 1 42 covalent SING C10 H44 bmse000476 1 43 covalent SING C10 H45 bmse000476 1 44 covalent SING C4 H33 bmse000476 1 45 covalent SING C2 H27 bmse000476 1 46 covalent SING C2 H29 bmse000476 1 47 covalent SING C2 H28 bmse000476 1 48 covalent SING C12 C15 bmse000476 1 49 covalent SING C12 H48 bmse000476 1 50 covalent SING C12 H49 bmse000476 1 51 covalent SING C8 C15 bmse000476 1 52 covalent SING C8 H40 bmse000476 1 53 covalent SING C8 H41 bmse000476 1 54 covalent SING C13 C1 bmse000476 1 55 covalent SING C15 H50 bmse000476 1 56 covalent SING C1 H25 bmse000476 1 57 covalent SING C1 H26 bmse000476 1 58 covalent SING C1 H24 bmse000476 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 85165262 sid 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 1 no PubChem 8955 cid 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 1 no PubChem 5056 sid 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 1 no PubChem 8143499 sid 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 1 no PubChem 24702313 sid 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 1 no PubChem 10321800 sid 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 1 no PubChem 7847211 sid 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 1 no PubChem 48394039 sid 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 1 no PubChem 48318548 sid 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 1 no PubChem 24899008 sid 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 1 no PubChem 12157331 sid 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 1 no PubChem 11486248 sid 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 1 no 'CAS Registry' 145-13-1 'registry number' 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 1 no Sigma-Aldrich P9129_SIGMA ? 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 1 no ChEBI CHEBI:16581 ? 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 1 no LipidMAPS LMST02030088 ? 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 1 no ZINC ZINC03861150 ? 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 1 no PDSP Prestwick_859 ? 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 1 no KEGG D00143 'compound ID' 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 1 yes MMCD cq_01250 ? 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 1 yes MDL MFCD00003628 ? 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 1 no PDB PLO 'Chemical Component' 5-pregnen-3-beta-ol-20-one 'matching entry' bmse000476 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 bmse000476 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000476 _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 5-pregnen-3-beta-ol-20-one 'natural abundance' 1 $5-pregnen-3-beta-ol-20-one Solute Saturated 1 Sigma 5-pregnen-3-beta-ol-20-one n/a bmse000476 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000476 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000476 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 bmse000476 _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 bmse000476 1 temperature 298 K bmse000476 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000476 _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' bmse000476 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000476 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000476 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000476 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000476 2 Processing bmse000476 2 'Data analysis' bmse000476 2 'Peak picking' bmse000476 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000476 _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' bmse000476 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000476 3 'Peak picking' bmse000476 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000476 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000476 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000476 4 'Peak picking' bmse000476 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 bmse000476 _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 bmse000476 _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 bmse000476 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000476 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000476 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000476 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000476 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000476 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000476 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000476 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' bmse000476 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000476 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000476 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000476 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000476 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000476 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000476 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000476 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000476 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000476 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000476 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000476 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000476 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000476 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000476 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000476 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 bmse000476 _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 bmse000476 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000476 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 bmse000476 _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 bmse000476 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000476 1 3 '1D 13C' 1 $sample_1 bmse000476 1 4 '1D DEPT90' 1 $sample_1 bmse000476 1 5 '1D DEPT135' 1 $sample_1 bmse000476 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000476 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000476 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000476 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 bmse000476 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C21 C 13 44.331 1 C3 ? bmse000476 1 2 1 1 1 C18 C 13 57.233 1 C4 ? bmse000476 1 3 1 1 1 C16 C 13 32.172 1 C5 ? bmse000476 1 4 1 1 1 C19 C 13 50.293 1 C6 ? bmse000476 1 5 1 1 1 C20 C 13 36.837 1 C7 ? bmse000476 1 6 1 1 1 C11 C 13 39.154 1 C8 ? bmse000476 1 7 1 1 1 C17 C 13 64.028 1 C9 ? bmse000476 1 8 1 1 1 C9 C 13 37.582 4 C10 ? bmse000476 1 9 1 1 1 C7 C 13 32.091 4 C11 ? bmse000476 1 10 1 1 1 C6 C 13 23.129 1 C12 ? bmse000476 1 11 1 1 1 C5 C 13 24.814 4 C13 ? bmse000476 1 12 1 1 1 C14 C 13 141.104 1 C14 ? bmse000476 1 13 1 1 1 C3 C 13 13.553 1 C15 ? bmse000476 1 14 1 1 1 C10 C 13 21.407 4 C16 ? bmse000476 1 15 1 1 1 C4 C 13 121.699 1 C17 ? bmse000476 1 16 1 1 1 C2 C 13 19.713 1 C18 ? bmse000476 1 17 1 1 1 C12 C 13 42.560 1 C19 ? bmse000476 1 18 1 1 1 C8 C 13 37.582 4 C20 ? bmse000476 1 19 1 1 1 C13 C 13 209.956 1 C21 ? bmse000476 1 20 1 1 1 C15 C 13 71.995 1 C22 ? bmse000476 1 21 1 1 1 C1 C 13 31.913 1 C23 ? bmse000476 1 22 1 1 1 H53 H 1 1.151 4 H24 'is a multiplet with three other hydrogens that can be 25, 30-33, 36, 37, 41, 42, 49, 50' bmse000476 1 23 1 1 1 H51 H 1 2.009 4 H25 ? bmse000476 1 24 1 1 1 H54 H 1 1.001 1 H26 'H 26 is buried under the singlet of the methyl group' bmse000476 1 25 1 1 1 H46 H 1 1.846 4 H27 ? bmse000476 1 26 1 1 1 H47 H 1 1.568 4 H28 ? bmse000476 1 27 1 1 1 H52 H 1 2.524 1 H29 ? bmse000476 1 28 1 1 1 H42 H 1 1.151 4 H30 ? bmse000476 1 29 1 1 1 H43 H 1 2.009 4 H31 ? bmse000476 1 30 1 1 1 H38 H 1 1.846 4 H32 ? bmse000476 1 31 1 1 1 H39 H 1 1.568 4 H33 ? bmse000476 1 32 1 1 1 H36 H 1 2.203 4 H34 ? bmse000476 1 33 1 1 1 H37 H 1 2.203 4 H35 ? bmse000476 1 34 1 1 1 H34 H 1 1.151 4 H36 ? bmse000476 1 35 1 1 1 H35 H 1 2.009 4 H37 ? bmse000476 1 36 1 1 1 H30 H 1 0.623 1 H38 ? bmse000476 1 37 1 1 1 H32 H 1 0.623 1 H39 ? bmse000476 1 38 1 1 1 H31 H 1 0.623 1 H40 ? bmse000476 1 39 1 1 1 H44 H 1 1.846 4 H41 ? bmse000476 1 40 1 1 1 H45 H 1 1.568 4 H42 ? bmse000476 1 41 1 1 1 H33 H 1 5.342 1 H43 ? bmse000476 1 42 1 1 1 H27 H 1 1.001 1 H44 'H 26 is buried under the singlet of the methyl group' bmse000476 1 43 1 1 1 H29 H 1 1.001 1 H45 'H 26 is buried under the singlet of the methyl group' bmse000476 1 44 1 1 1 H28 H 1 1.001 1 H46 'H 26 is buried under the singlet of the methyl group' bmse000476 1 45 1 1 1 H48 H 1 2.203 4 H47 ? bmse000476 1 46 1 1 1 H49 H 1 2.203 4 H48 ? bmse000476 1 47 1 1 1 H40 H 1 1.151 4 H49 ? bmse000476 1 48 1 1 1 H41 H 1 2.009 4 H50 ? bmse000476 1 49 1 1 1 H50 H 1 3.519 1 H51 ? bmse000476 1 50 1 1 1 H25 H 1 2.116 1 H52 ? bmse000476 1 51 1 1 1 H26 H 1 2.116 1 H53 ? bmse000476 1 52 1 1 1 H24 H 1 2.116 1 H54 ? bmse000476 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 8 bmse000476 1 1 9 bmse000476 1 1 11 bmse000476 1 1 14 bmse000476 1 1 18 bmse000476 1 2 23 bmse000476 1 2 25 bmse000476 1 2 26 bmse000476 1 2 28 bmse000476 1 2 29 bmse000476 1 2 30 bmse000476 1 2 31 bmse000476 1 2 34 bmse000476 1 2 35 bmse000476 1 2 39 bmse000476 1 2 40 bmse000476 1 2 47 bmse000476 1 2 48 bmse000476 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 bmse000476 _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 bmse000476 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 bmse000476 1 4 $software_4 bmse000476 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000476 1 2 bmse000476 1 3 bmse000476 1 4 bmse000476 1 5 bmse000476 1 6 bmse000476 1 7 bmse000476 1 8 bmse000476 1 9 bmse000476 1 10 bmse000476 1 11 bmse000476 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 bmse000476 1 2 1 integration bmse000476 1 3 1 integration bmse000476 1 4 3 integration bmse000476 1 5 3 integration bmse000476 1 6 2 integration bmse000476 1 7 2 integration bmse000476 1 8 9 integration bmse000476 1 9 3 integration bmse000476 1 10 4 integration bmse000476 1 11 3 integration bmse000476 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 5.352 m bmse000476 1 2 1 3.529 m bmse000476 1 3 1 2.534 t bmse000476 1 4 1 2.213 m bmse000476 1 5 1 2.126 s bmse000476 1 6 1 2.019 m bmse000476 1 7 1 1.856 m bmse000476 1 8 1 1.578 m bmse000476 1 9 1 1.161 m bmse000476 1 10 1 1.011 m bmse000476 1 11 1 0.633 s bmse000476 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.352 1 1 1 H33 ? bmse000476 1 2 1 3.529 1 1 1 H50 ? bmse000476 1 3 1 2.534 1 1 1 H52 ? bmse000476 1 4 1 2.213 1 1 1 H48 ? bmse000476 1 4 1 2.213 1 1 1 H49 ? bmse000476 1 4 1 2.213 1 1 1 H36 ? bmse000476 1 4 1 2.213 1 1 1 H37 ? bmse000476 1 5 1 2.126 1 1 1 H25 ? bmse000476 1 5 1 2.126 1 1 1 H26 ? bmse000476 1 5 1 2.126 1 1 1 H24 ? bmse000476 1 6 1 2.019 1 1 1 H46 ? bmse000476 1 6 1 2.019 1 1 1 H47 ? bmse000476 1 6 1 2.019 1 1 1 H53 ? bmse000476 1 6 1 2.019 1 1 1 H51 ? bmse000476 1 6 1 2.019 1 1 1 H42 ? bmse000476 1 6 1 2.019 1 1 1 H43 ? bmse000476 1 6 1 2.019 1 1 1 H38 ? bmse000476 1 6 1 2.019 1 1 1 H39 ? bmse000476 1 6 1 2.019 1 1 1 H34 ? bmse000476 1 6 1 2.019 1 1 1 H35 ? bmse000476 1 6 1 2.019 1 1 1 H44 ? bmse000476 1 6 1 2.019 1 1 1 H45 ? bmse000476 1 6 1 2.019 1 1 1 H40 ? bmse000476 1 6 1 2.019 1 1 1 H41 ? bmse000476 1 7 1 1.856 1 1 1 H53 ? bmse000476 1 7 1 1.856 1 1 1 H51 ? bmse000476 1 7 1 1.856 1 1 1 H42 ? bmse000476 1 7 1 1.856 1 1 1 H43 ? bmse000476 1 7 1 1.856 1 1 1 H38 ? bmse000476 1 7 1 1.856 1 1 1 H39 ? bmse000476 1 7 1 1.856 1 1 1 H34 ? bmse000476 1 7 1 1.856 1 1 1 H35 ? bmse000476 1 7 1 1.856 1 1 1 H44 ? bmse000476 1 7 1 1.856 1 1 1 H45 ? bmse000476 1 7 1 1.856 1 1 1 H40 ? bmse000476 1 7 1 1.856 1 1 1 H41 ? bmse000476 1 8 1 1.578 1 1 1 H46 ? bmse000476 1 8 1 1.578 1 1 1 H47 ? bmse000476 1 8 1 1.578 1 1 1 H53 ? bmse000476 1 8 1 1.578 1 1 1 H51 ? bmse000476 1 8 1 1.578 1 1 1 H42 ? bmse000476 1 8 1 1.578 1 1 1 H43 ? bmse000476 1 8 1 1.578 1 1 1 H38 ? bmse000476 1 8 1 1.578 1 1 1 H39 ? bmse000476 1 8 1 1.578 1 1 1 H34 ? bmse000476 1 8 1 1.578 1 1 1 H35 ? bmse000476 1 8 1 1.578 1 1 1 H44 ? bmse000476 1 8 1 1.578 1 1 1 H45 ? bmse000476 1 8 1 1.578 1 1 1 H40 ? bmse000476 1 8 1 1.578 1 1 1 H41 ? bmse000476 1 9 1 1.161 1 1 1 H53 ? bmse000476 1 9 1 1.161 1 1 1 H51 ? bmse000476 1 9 1 1.161 1 1 1 H42 ? bmse000476 1 9 1 1.161 1 1 1 H43 ? bmse000476 1 9 1 1.161 1 1 1 H38 ? bmse000476 1 9 1 1.161 1 1 1 H39 ? bmse000476 1 9 1 1.161 1 1 1 H34 ? bmse000476 1 9 1 1.161 1 1 1 H35 ? bmse000476 1 9 1 1.161 1 1 1 H44 ? bmse000476 1 9 1 1.161 1 1 1 H45 ? bmse000476 1 9 1 1.161 1 1 1 H40 ? bmse000476 1 9 1 1.161 1 1 1 H41 ? bmse000476 1 10 1 1.011 1 1 1 H27 Singlet bmse000476 1 10 1 1.011 1 1 1 H29 Singlet bmse000476 1 10 1 1.011 1 1 1 H28 Singlet bmse000476 1 10 1 1.011 1 1 1 H54 Singlet bmse000476 1 11 1 0.633 1 1 1 H30 ? bmse000476 1 11 1 0.633 1 1 1 H32 ? bmse000476 1 11 1 0.633 1 1 1 H31 ? bmse000476 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000476 1 2 bmse000476 1 3 bmse000476 1 4 bmse000476 1 5 bmse000476 1 6 bmse000476 1 7 bmse000476 1 8 bmse000476 1 9 bmse000476 1 10 bmse000476 1 11 bmse000476 1 12 bmse000476 1 13 bmse000476 1 14 bmse000476 1 15 bmse000476 1 16 bmse000476 1 17 bmse000476 1 18 bmse000476 1 19 bmse000476 1 20 bmse000476 1 21 bmse000476 1 22 bmse000476 1 23 bmse000476 1 24 bmse000476 1 25 bmse000476 1 26 bmse000476 1 27 bmse000476 1 28 bmse000476 1 29 bmse000476 1 30 bmse000476 1 31 bmse000476 1 32 bmse000476 1 33 bmse000476 1 34 bmse000476 1 35 bmse000476 1 36 bmse000476 1 37 bmse000476 1 38 bmse000476 1 39 bmse000476 1 40 bmse000476 1 41 bmse000476 1 42 bmse000476 1 43 bmse000476 1 44 bmse000476 1 45 bmse000476 1 46 bmse000476 1 47 bmse000476 1 48 bmse000476 1 49 bmse000476 1 50 bmse000476 1 51 bmse000476 1 52 bmse000476 1 53 bmse000476 1 54 bmse000476 1 55 bmse000476 1 56 bmse000476 1 57 bmse000476 1 58 bmse000476 1 59 bmse000476 1 60 bmse000476 1 61 bmse000476 1 62 bmse000476 1 63 bmse000476 1 64 bmse000476 1 65 bmse000476 1 66 bmse000476 1 67 bmse000476 1 68 bmse000476 1 69 bmse000476 1 70 bmse000476 1 71 bmse000476 1 72 bmse000476 1 73 bmse000476 1 74 bmse000476 1 75 bmse000476 1 76 bmse000476 1 77 bmse000476 1 78 bmse000476 1 79 bmse000476 1 80 bmse000476 1 81 bmse000476 1 82 bmse000476 1 83 bmse000476 1 84 bmse000476 1 85 bmse000476 1 86 bmse000476 1 87 bmse000476 1 88 bmse000476 1 89 bmse000476 1 90 bmse000476 1 91 bmse000476 1 92 bmse000476 1 93 bmse000476 1 94 bmse000476 1 95 bmse000476 1 96 bmse000476 1 97 bmse000476 1 98 bmse000476 1 99 bmse000476 1 100 bmse000476 1 101 bmse000476 1 102 bmse000476 1 103 bmse000476 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 9.233 Height bmse000476 1 2 8.612 Height bmse000476 1 3 9.521 Height bmse000476 1 4 1.569 Height bmse000476 1 5 2.957 Height bmse000476 1 6 4.089 Height bmse000476 1 7 6.095 Height bmse000476 1 8 4.386 Height bmse000476 1 9 3.435 Height bmse000476 1 10 2.066 Height bmse000476 1 11 6.029 Height bmse000476 1 12 11.916 Height bmse000476 1 13 5.929 Height bmse000476 1 14 3.190 Height bmse000476 1 15 3.500 Height bmse000476 1 16 3.973 Height bmse000476 1 17 3.779 Height bmse000476 1 18 7.346 Height bmse000476 1 19 7.898 Height bmse000476 1 20 7.745 Height bmse000476 1 21 7.112 Height bmse000476 1 22 5.163 Height bmse000476 1 23 5.192 Height bmse000476 1 24 6.789 Height bmse000476 1 25 5.335 Height bmse000476 1 26 6.631 Height bmse000476 1 27 6.602 Height bmse000476 1 28 6.838 Height bmse000476 1 29 3.411 Height bmse000476 1 30 3.420 Height bmse000476 1 31 99.478 Height bmse000476 1 32 9.315 Height bmse000476 1 33 7.088 Height bmse000476 1 34 6.164 Height bmse000476 1 35 7.420 Height bmse000476 1 36 5.856 Height bmse000476 1 37 5.711 Height bmse000476 1 38 5.241 Height bmse000476 1 39 3.255 Height bmse000476 1 40 3.970 Height bmse000476 1 41 6.072 Height bmse000476 1 42 5.899 Height bmse000476 1 43 3.282 Height bmse000476 1 44 8.391 Height bmse000476 1 45 11.141 Height bmse000476 1 46 14.137 Height bmse000476 1 47 9.193 Height bmse000476 1 48 2.204 Height bmse000476 1 49 2.057 Height bmse000476 1 50 4.571 Height bmse000476 1 51 4.725 Height bmse000476 1 52 10.419 Height bmse000476 1 53 10.016 Height bmse000476 1 54 20.842 Height bmse000476 1 55 8.320 Height bmse000476 1 56 9.746 Height bmse000476 1 57 8.644 Height bmse000476 1 58 9.871 Height bmse000476 1 59 8.582 Height bmse000476 1 60 4.688 Height bmse000476 1 61 5.966 Height bmse000476 1 62 5.000 Height bmse000476 1 63 3.474 Height bmse000476 1 64 7.832 Height bmse000476 1 65 8.397 Height bmse000476 1 66 8.590 Height bmse000476 1 67 7.654 Height bmse000476 1 68 12.146 Height bmse000476 1 69 14.382 Height bmse000476 1 70 8.341 Height bmse000476 1 71 15.485 Height bmse000476 1 72 11.048 Height bmse000476 1 73 11.035 Height bmse000476 1 74 7.954 Height bmse000476 1 75 7.316 Height bmse000476 1 76 2.439 Height bmse000476 1 77 2.707 Height bmse000476 1 78 1.925 Height bmse000476 1 79 2.217 Height bmse000476 1 80 4.810 Height bmse000476 1 81 5.138 Height bmse000476 1 82 4.465 Height bmse000476 1 83 6.615 Height bmse000476 1 84 4.140 Height bmse000476 1 85 2.122 Height bmse000476 1 86 5.285 Height bmse000476 1 87 5.213 Height bmse000476 1 88 5.283 Height bmse000476 1 89 5.076 Height bmse000476 1 90 5.171 Height bmse000476 1 91 4.590 Height bmse000476 1 92 4.598 Height bmse000476 1 93 7.453 Height bmse000476 1 94 7.464 Height bmse000476 1 95 7.215 Height bmse000476 1 96 4.204 Height bmse000476 1 97 3.131 Height bmse000476 1 98 102.727 Height bmse000476 1 99 9.622 Height bmse000476 1 100 9.523 Height bmse000476 1 101 4.235 Height bmse000476 1 102 4.001 Height bmse000476 1 103 96.395 Height bmse000476 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 5.358 bmse000476 1 2 1 5.352 bmse000476 1 3 1 5.347 bmse000476 1 4 1 3.560 bmse000476 1 5 1 3.551 bmse000476 1 6 1 3.539 bmse000476 1 7 1 3.529 bmse000476 1 8 1 3.520 bmse000476 1 9 1 3.507 bmse000476 1 10 1 3.497 bmse000476 1 11 1 2.552 bmse000476 1 12 1 2.534 bmse000476 1 13 1 2.516 bmse000476 1 14 1 2.327 bmse000476 1 15 1 2.324 bmse000476 1 16 1 2.318 bmse000476 1 17 1 2.314 bmse000476 1 18 1 2.301 bmse000476 1 19 1 2.297 bmse000476 1 20 1 2.291 bmse000476 1 21 1 2.288 bmse000476 1 22 1 2.263 bmse000476 1 23 1 2.259 bmse000476 1 24 1 2.237 bmse000476 1 25 1 2.213 bmse000476 1 26 1 2.195 bmse000476 1 27 1 2.192 bmse000476 1 28 1 2.171 bmse000476 1 29 1 2.150 bmse000476 1 30 1 2.145 bmse000476 1 31 1 2.127 bmse000476 1 32 1 2.065 bmse000476 1 33 1 2.058 bmse000476 1 34 1 2.048 bmse000476 1 35 1 2.043 bmse000476 1 36 1 2.034 bmse000476 1 37 1 2.024 bmse000476 1 38 1 2.017 bmse000476 1 39 1 2.008 bmse000476 1 40 1 1.999 bmse000476 1 41 1 1.989 bmse000476 1 42 1 1.983 bmse000476 1 43 1 1.974 bmse000476 1 44 1 1.874 bmse000476 1 45 1 1.867 bmse000476 1 46 1 1.848 bmse000476 1 47 1 1.840 bmse000476 1 48 1 1.723 bmse000476 1 49 1 1.716 bmse000476 1 50 1 1.703 bmse000476 1 51 1 1.698 bmse000476 1 52 1 1.681 bmse000476 1 53 1 1.676 bmse000476 1 54 1 1.660 bmse000476 1 55 1 1.647 bmse000476 1 56 1 1.641 bmse000476 1 57 1 1.628 bmse000476 1 58 1 1.617 bmse000476 1 59 1 1.611 bmse000476 1 60 1 1.598 bmse000476 1 61 1 1.577 bmse000476 1 62 1 1.571 bmse000476 1 63 1 1.564 bmse000476 1 64 1 1.544 bmse000476 1 65 1 1.527 bmse000476 1 66 1 1.521 bmse000476 1 67 1 1.516 bmse000476 1 68 1 1.503 bmse000476 1 69 1 1.496 bmse000476 1 70 1 1.485 bmse000476 1 71 1 1.475 bmse000476 1 72 1 1.464 bmse000476 1 73 1 1.457 bmse000476 1 74 1 1.447 bmse000476 1 75 1 1.442 bmse000476 1 76 1 1.421 bmse000476 1 77 1 1.415 bmse000476 1 78 1 1.276 bmse000476 1 79 1 1.264 bmse000476 1 80 1 1.252 bmse000476 1 81 1 1.240 bmse000476 1 82 1 1.228 bmse000476 1 83 1 1.216 bmse000476 1 84 1 1.206 bmse000476 1 85 1 1.199 bmse000476 1 86 1 1.180 bmse000476 1 87 1 1.168 bmse000476 1 88 1 1.160 bmse000476 1 89 1 1.155 bmse000476 1 90 1 1.147 bmse000476 1 91 1 1.143 bmse000476 1 92 1 1.134 bmse000476 1 93 1 1.122 bmse000476 1 94 1 1.102 bmse000476 1 95 1 1.094 bmse000476 1 96 1 1.074 bmse000476 1 97 1 1.065 bmse000476 1 98 1 1.010 bmse000476 1 99 1 0.997 bmse000476 1 100 1 0.988 bmse000476 1 101 1 0.975 bmse000476 1 102 1 0.965 bmse000476 1 103 1 0.633 bmse000476 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 bmse000476 _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 bmse000476 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 bmse000476 2 4 $software_4 bmse000476 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000476 2 2 bmse000476 2 3 bmse000476 2 4 bmse000476 2 5 bmse000476 2 6 bmse000476 2 7 bmse000476 2 8 bmse000476 2 9 bmse000476 2 10 bmse000476 2 11 bmse000476 2 12 bmse000476 2 13 bmse000476 2 14 bmse000476 2 15 bmse000476 2 16 bmse000476 2 17 bmse000476 2 18 bmse000476 2 19 bmse000476 2 20 bmse000476 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 209.630 bmse000476 2 2 1 140.778 bmse000476 2 3 1 121.373 bmse000476 2 4 1 71.669 bmse000476 2 5 1 63.702 bmse000476 2 6 1 56.907 bmse000476 2 7 1 49.967 bmse000476 2 8 1 44.005 bmse000476 2 9 1 42.234 bmse000476 2 10 1 38.828 bmse000476 2 11 1 37.256 bmse000476 2 12 1 36.511 bmse000476 2 13 1 31.846 bmse000476 2 14 1 31.765 bmse000476 2 15 1 31.587 bmse000476 2 16 1 24.488 bmse000476 2 17 1 22.803 bmse000476 2 18 1 21.081 bmse000476 2 19 1 19.387 bmse000476 2 20 1 13.227 bmse000476 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 1 209.630 1 1 1 C13 bmse000476 2 2 1 140.778 1 1 1 C14 bmse000476 2 3 1 121.373 1 1 1 C4 bmse000476 2 4 1 71.669 1 1 1 C15 bmse000476 2 5 1 63.702 1 1 1 C17 bmse000476 2 6 1 56.907 1 1 1 C18 bmse000476 2 7 1 49.967 1 1 1 C19 bmse000476 2 8 1 44.005 1 1 1 C21 bmse000476 2 9 1 42.234 1 1 1 C12 bmse000476 2 10 1 38.828 1 1 1 C11 bmse000476 2 11 1 37.256 1 1 1 C9 bmse000476 2 11 1 37.256 1 1 1 C7 bmse000476 2 11 1 37.256 1 1 1 C5 bmse000476 2 11 1 37.256 1 1 1 C10 bmse000476 2 11 1 37.256 1 1 1 C8 bmse000476 2 12 1 36.511 1 1 1 C20 bmse000476 2 13 1 31.846 1 1 1 C16 bmse000476 2 14 1 31.765 1 1 1 C9 bmse000476 2 14 1 31.765 1 1 1 C7 bmse000476 2 14 1 31.765 1 1 1 C5 bmse000476 2 14 1 31.765 1 1 1 C10 bmse000476 2 14 1 31.765 1 1 1 C8 bmse000476 2 15 1 31.587 1 1 1 C1 bmse000476 2 16 1 24.488 1 1 1 C9 bmse000476 2 16 1 24.488 1 1 1 C7 bmse000476 2 16 1 24.488 1 1 1 C5 bmse000476 2 16 1 24.488 1 1 1 C10 bmse000476 2 16 1 24.488 1 1 1 C8 bmse000476 2 17 1 22.803 1 1 1 C6 bmse000476 2 18 1 21.081 1 1 1 C9 bmse000476 2 18 1 21.081 1 1 1 C7 bmse000476 2 18 1 21.081 1 1 1 C5 bmse000476 2 18 1 21.081 1 1 1 C10 bmse000476 2 18 1 21.081 1 1 1 C8 bmse000476 2 19 1 19.387 1 1 1 C2 bmse000476 2 20 1 13.227 1 1 1 C3 bmse000476 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000476 2 2 bmse000476 2 3 bmse000476 2 4 bmse000476 2 5 bmse000476 2 6 bmse000476 2 7 bmse000476 2 8 bmse000476 2 9 bmse000476 2 10 bmse000476 2 11 bmse000476 2 12 bmse000476 2 13 bmse000476 2 14 bmse000476 2 15 bmse000476 2 16 bmse000476 2 17 bmse000476 2 18 bmse000476 2 19 bmse000476 2 20 bmse000476 2 21 bmse000476 2 22 bmse000476 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 35.978 Height bmse000476 2 2 54.617 Height bmse000476 2 3 86.783 Height bmse000476 2 4 111.536 Height bmse000476 2 5 87.628 Height bmse000476 2 6 90.770 Height bmse000476 2 7 94.638 Height bmse000476 2 8 45.588 Height bmse000476 2 9 98.784 Height bmse000476 2 10 76.900 Height bmse000476 2 11 78.062 Height bmse000476 2 12 53.062 Height bmse000476 2 13 86.911 Height bmse000476 2 14 85.853 Height bmse000476 2 15 80.333 Height bmse000476 2 16 48.860 Height bmse000476 2 17 70.607 Height bmse000476 2 18 70.968 Height bmse000476 2 19 75.541 Height bmse000476 2 20 54.152 Height bmse000476 2 21 56.618 Height bmse000476 2 22 53.042 Height bmse000476 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 1 209.631 bmse000476 2 2 1 140.789 bmse000476 2 3 1 121.376 bmse000476 2 4 1 71.681 bmse000476 2 5 1 63.710 bmse000476 2 6 1 56.925 bmse000476 2 7 1 49.984 bmse000476 2 8 1 44.016 bmse000476 2 9 1 42.251 bmse000476 2 10 1 38.842 bmse000476 2 11 1 37.270 bmse000476 2 12 1 36.530 bmse000476 2 13 1 31.862 bmse000476 2 14 1 31.783 bmse000476 2 15 1 31.606 bmse000476 2 16 1 31.578 bmse000476 2 17 1 24.509 bmse000476 2 18 1 22.827 bmse000476 2 19 1 21.103 bmse000476 2 20 1 19.413 bmse000476 2 21 1 13.256 bmse000476 2 22 1 13.243 bmse000476 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 bmse000476 _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 bmse000476 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 bmse000476 3 4 $software_4 bmse000476 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000476 3 2 bmse000476 3 3 bmse000476 3 4 bmse000476 3 5 bmse000476 3 6 bmse000476 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 121.378 bmse000476 3 2 1 71.670 bmse000476 3 3 1 63.708 bmse000476 3 4 1 56.912 bmse000476 3 5 1 49.975 bmse000476 3 6 1 31.850 bmse000476 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 1 121.378 1 1 1 C4 bmse000476 3 2 1 71.670 1 1 1 C15 bmse000476 3 3 1 63.708 1 1 1 C17 bmse000476 3 4 1 56.912 1 1 1 C18 bmse000476 3 5 1 49.975 1 1 1 C19 bmse000476 3 6 1 31.850 1 1 1 C16 bmse000476 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 bmse000476 _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 bmse000476 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 bmse000476 4 4 $software_4 bmse000476 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000476 4 2 bmse000476 4 3 bmse000476 4 4 bmse000476 4 5 bmse000476 4 6 bmse000476 4 7 bmse000476 4 8 bmse000476 4 9 bmse000476 4 10 bmse000476 4 11 bmse000476 4 12 bmse000476 4 13 bmse000476 4 14 bmse000476 4 15 bmse000476 4 16 bmse000476 4 17 bmse000476 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 1 121.378 positive bmse000476 4 2 1 71.670 positive bmse000476 4 3 1 63.708 positive bmse000476 4 4 1 56.912 positive bmse000476 4 5 1 49.975 positive bmse000476 4 6 1 42.238 negative bmse000476 4 7 1 38.836 negative bmse000476 4 8 1 37.262 negative bmse000476 4 9 1 31.850 positive bmse000476 4 10 1 31.773 negative bmse000476 4 11 1 31.597 negative bmse000476 4 12 1 31.569 positive bmse000476 4 13 1 24.492 negative bmse000476 4 14 1 22.813 negative bmse000476 4 15 1 21.084 negative bmse000476 4 16 1 19.397 positive bmse000476 4 17 1 13.234 positive bmse000476 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 1 121.378 1 1 1 C4 bmse000476 4 2 1 71.670 1 1 1 C15 bmse000476 4 3 1 63.708 1 1 1 C17 bmse000476 4 4 1 56.912 1 1 1 C18 bmse000476 4 5 1 49.975 1 1 1 C19 bmse000476 4 6 1 42.238 1 1 1 C12 bmse000476 4 7 1 38.836 1 1 1 C11 bmse000476 4 8 1 37.262 1 1 1 C9 bmse000476 4 8 1 37.262 1 1 1 C7 bmse000476 4 8 1 37.262 1 1 1 C5 bmse000476 4 8 1 37.262 1 1 1 C10 bmse000476 4 8 1 37.262 1 1 1 C8 bmse000476 4 9 1 31.850 1 1 1 C16 bmse000476 4 10 1 31.773 1 1 1 C9 bmse000476 4 10 1 31.773 1 1 1 C7 bmse000476 4 10 1 31.773 1 1 1 C5 bmse000476 4 10 1 31.773 1 1 1 C10 bmse000476 4 10 1 31.773 1 1 1 C8 bmse000476 4 11 1 31.597 1 1 1 C9 bmse000476 4 11 1 31.597 1 1 1 C7 bmse000476 4 11 1 31.597 1 1 1 C5 bmse000476 4 11 1 31.597 1 1 1 C10 bmse000476 4 11 1 31.597 1 1 1 C8 bmse000476 4 12 1 31.569 1 1 1 C1 bmse000476 4 13 1 24.492 1 1 1 C9 bmse000476 4 13 1 24.492 1 1 1 C7 bmse000476 4 13 1 24.492 1 1 1 C5 bmse000476 4 13 1 24.492 1 1 1 C10 bmse000476 4 13 1 24.492 1 1 1 C8 bmse000476 4 14 1 22.813 1 1 1 C6 bmse000476 4 15 1 21.084 1 1 1 C9 bmse000476 4 15 1 21.084 1 1 1 C7 bmse000476 4 15 1 21.084 1 1 1 C5 bmse000476 4 15 1 21.084 1 1 1 C10 bmse000476 4 15 1 21.084 1 1 1 C8 bmse000476 4 16 1 19.397 1 1 1 C2 bmse000476 4 17 1 13.234 1 1 1 C3 bmse000476 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 bmse000476 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6009.61538461538 bmse000476 5 2 C 13 'Full C' 22434.0998317442 bmse000476 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 bmse000476 5 3 $software_3 bmse000476 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000476 5 2 bmse000476 5 3 bmse000476 5 4 bmse000476 5 5 bmse000476 5 6 bmse000476 5 7 bmse000476 5 8 bmse000476 5 9 bmse000476 5 10 bmse000476 5 11 bmse000476 5 12 bmse000476 5 13 bmse000476 5 14 bmse000476 5 15 bmse000476 5 16 bmse000476 5 17 bmse000476 5 18 bmse000476 5 19 bmse000476 5 20 bmse000476 5 21 bmse000476 5 22 bmse000476 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 5.336 bmse000476 5 1 2 121.345 bmse000476 5 2 1 3.517 bmse000476 5 2 2 71.805 bmse000476 5 3 1 2.521 bmse000476 5 3 2 63.480 bmse000476 5 4 1 1.141 bmse000476 5 4 2 57.185 bmse000476 5 5 1 0.980 bmse000476 5 5 2 50.212 bmse000476 5 6 1 2.265 bmse000476 5 6 2 42.547 bmse000476 5 7 1 2.047 bmse000476 5 7 2 39.073 bmse000476 5 8 1 1.452 bmse000476 5 8 2 39.063 bmse000476 5 9 1 1.848 bmse000476 5 9 2 37.402 bmse000476 5 10 1 1.092 bmse000476 5 10 2 37.356 bmse000476 5 11 1 1.996 bmse000476 5 11 2 32.039 bmse000476 5 12 1 1.525 bmse000476 5 12 2 31.895 bmse000476 5 13 1 2.118 bmse000476 5 13 2 31.366 bmse000476 5 14 1 1.842 bmse000476 5 14 2 31.442 bmse000476 5 15 1 1.688 bmse000476 5 15 2 24.444 bmse000476 5 16 1 1.239 bmse000476 5 16 2 24.444 bmse000476 5 17 1 2.167 bmse000476 5 17 2 23.039 bmse000476 5 18 1 1.653 bmse000476 5 18 2 23.024 bmse000476 5 19 1 1.622 bmse000476 5 19 2 21.014 bmse000476 5 20 1 1.467 bmse000476 5 20 2 20.984 bmse000476 5 21 1 1.004 bmse000476 5 21 2 19.534 bmse000476 5 22 1 0.624 bmse000476 5 22 2 13.282 bmse000476 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 5.336 1 1 1 H33 ? bmse000476 5 1 2 121.345 1 1 1 C4 ? bmse000476 5 2 1 3.517 1 1 1 H50 ? bmse000476 5 2 2 71.805 1 1 1 C15 ? bmse000476 5 3 1 2.521 1 1 1 H52 ? bmse000476 5 3 2 63.480 1 1 1 C17 ? bmse000476 5 4 1 1.141 1 1 1 H53 ? bmse000476 5 4 1 1.141 1 1 1 H51 ? bmse000476 5 4 1 1.141 1 1 1 H42 ? bmse000476 5 4 1 1.141 1 1 1 H43 ? bmse000476 5 4 1 1.141 1 1 1 H38 ? bmse000476 5 4 1 1.141 1 1 1 H39 ? bmse000476 5 4 1 1.141 1 1 1 H34 ? bmse000476 5 4 1 1.141 1 1 1 H35 ? bmse000476 5 4 1 1.141 1 1 1 H44 ? bmse000476 5 4 1 1.141 1 1 1 H45 ? bmse000476 5 4 1 1.141 1 1 1 H40 ? bmse000476 5 4 1 1.141 1 1 1 H41 ? bmse000476 5 4 2 57.185 1 1 1 C18 ? bmse000476 5 5 1 0.980 1 1 1 H27 ? bmse000476 5 5 1 0.980 1 1 1 H29 ? bmse000476 5 5 1 0.980 1 1 1 H28 ? bmse000476 5 5 1 0.980 1 1 1 H54 ? bmse000476 5 5 2 50.212 1 1 1 C19 ? bmse000476 5 6 1 2.265 1 1 1 H36 ? bmse000476 5 6 1 2.265 1 1 1 H37 ? bmse000476 5 6 1 2.265 1 1 1 H48 ? bmse000476 5 6 1 2.265 1 1 1 H49 ? bmse000476 5 6 2 42.547 1 1 1 C12 'Long range coupling with peak(s) to c22' bmse000476 5 7 1 2.047 1 1 1 H46 ? bmse000476 5 7 1 2.047 1 1 1 H47 ? bmse000476 5 7 2 39.073 1 1 1 C11 ? bmse000476 5 8 1 1.452 1 1 1 H46 ? bmse000476 5 8 1 1.452 1 1 1 H47 ? bmse000476 5 8 1 1.452 1 1 1 H53 ? bmse000476 5 8 1 1.452 1 1 1 H51 ? bmse000476 5 8 1 1.452 1 1 1 H42 ? bmse000476 5 8 1 1.452 1 1 1 H43 ? bmse000476 5 8 1 1.452 1 1 1 H38 ? bmse000476 5 8 1 1.452 1 1 1 H39 ? bmse000476 5 8 1 1.452 1 1 1 H34 ? bmse000476 5 8 1 1.452 1 1 1 H35 ? bmse000476 5 8 1 1.452 1 1 1 H44 ? bmse000476 5 8 1 1.452 1 1 1 H45 ? bmse000476 5 8 1 1.452 1 1 1 H40 ? bmse000476 5 8 1 1.452 1 1 1 H41 ? bmse000476 5 8 2 39.063 1 1 1 C11 ? bmse000476 5 9 1 1.848 1 1 1 H53 ? bmse000476 5 9 1 1.848 1 1 1 H51 ? bmse000476 5 9 1 1.848 1 1 1 H42 ? bmse000476 5 9 1 1.848 1 1 1 H43 ? bmse000476 5 9 1 1.848 1 1 1 H38 ? bmse000476 5 9 1 1.848 1 1 1 H39 ? bmse000476 5 9 1 1.848 1 1 1 H34 ? bmse000476 5 9 1 1.848 1 1 1 H35 ? bmse000476 5 9 1 1.848 1 1 1 H44 ? bmse000476 5 9 1 1.848 1 1 1 H45 ? bmse000476 5 9 1 1.848 1 1 1 H40 ? bmse000476 5 9 1 1.848 1 1 1 H41 ? bmse000476 5 9 2 37.402 1 1 1 C9 ? bmse000476 5 9 2 37.402 1 1 1 C7 ? bmse000476 5 9 2 37.402 1 1 1 C5 ? bmse000476 5 9 2 37.402 1 1 1 C10 ? bmse000476 5 9 2 37.402 1 1 1 C8 ? bmse000476 5 10 1 1.092 1 1 1 H53 ? bmse000476 5 10 1 1.092 1 1 1 H51 ? bmse000476 5 10 1 1.092 1 1 1 H42 ? bmse000476 5 10 1 1.092 1 1 1 H43 ? bmse000476 5 10 1 1.092 1 1 1 H38 ? bmse000476 5 10 1 1.092 1 1 1 H39 ? bmse000476 5 10 1 1.092 1 1 1 H34 ? bmse000476 5 10 1 1.092 1 1 1 H35 ? bmse000476 5 10 1 1.092 1 1 1 H44 ? bmse000476 5 10 1 1.092 1 1 1 H45 ? bmse000476 5 10 1 1.092 1 1 1 H40 ? bmse000476 5 10 1 1.092 1 1 1 H41 ? bmse000476 5 10 2 37.356 1 1 1 C9 ? bmse000476 5 10 2 37.356 1 1 1 C7 ? bmse000476 5 10 2 37.356 1 1 1 C5 ? bmse000476 5 10 2 37.356 1 1 1 C10 ? bmse000476 5 10 2 37.356 1 1 1 C8 ? bmse000476 5 11 1 1.996 1 1 1 H53 ? bmse000476 5 11 1 1.996 1 1 1 H51 ? bmse000476 5 11 1 1.996 1 1 1 H42 ? bmse000476 5 11 1 1.996 1 1 1 H43 ? bmse000476 5 11 1 1.996 1 1 1 H38 ? bmse000476 5 11 1 1.996 1 1 1 H39 ? bmse000476 5 11 1 1.996 1 1 1 H34 ? bmse000476 5 11 1 1.996 1 1 1 H35 ? bmse000476 5 11 1 1.996 1 1 1 H44 ? bmse000476 5 11 1 1.996 1 1 1 H45 ? bmse000476 5 11 1 1.996 1 1 1 H40 ? bmse000476 5 11 1 1.996 1 1 1 H41 ? bmse000476 5 11 2 32.039 1 1 1 C9 ? bmse000476 5 11 2 32.039 1 1 1 C7 ? bmse000476 5 11 2 32.039 1 1 1 C5 ? bmse000476 5 11 2 32.039 1 1 1 C10 ? bmse000476 5 11 2 32.039 1 1 1 C8 ? bmse000476 5 12 1 1.525 1 1 1 H53 ? bmse000476 5 12 1 1.525 1 1 1 H51 ? bmse000476 5 12 1 1.525 1 1 1 H42 ? bmse000476 5 12 1 1.525 1 1 1 H43 ? bmse000476 5 12 1 1.525 1 1 1 H38 ? bmse000476 5 12 1 1.525 1 1 1 H39 ? bmse000476 5 12 1 1.525 1 1 1 H34 ? bmse000476 5 12 1 1.525 1 1 1 H35 ? bmse000476 5 12 1 1.525 1 1 1 H44 ? bmse000476 5 12 1 1.525 1 1 1 H45 ? bmse000476 5 12 1 1.525 1 1 1 H40 ? bmse000476 5 12 1 1.525 1 1 1 H41 ? bmse000476 5 12 2 31.895 1 1 1 C9 ? bmse000476 5 12 2 31.895 1 1 1 C7 ? bmse000476 5 12 2 31.895 1 1 1 C5 ? bmse000476 5 12 2 31.895 1 1 1 C10 ? bmse000476 5 12 2 31.895 1 1 1 C8 ? bmse000476 5 13 1 2.118 1 1 1 H25 ? bmse000476 5 13 1 2.118 1 1 1 H26 ? bmse000476 5 13 1 2.118 1 1 1 H24 ? bmse000476 5 13 2 31.366 1 1 1 C1 ? bmse000476 5 14 1 1.842 1 1 1 H53 ? bmse000476 5 14 1 1.842 1 1 1 H51 ? bmse000476 5 14 1 1.842 1 1 1 H42 ? bmse000476 5 14 1 1.842 1 1 1 H43 ? bmse000476 5 14 1 1.842 1 1 1 H38 ? bmse000476 5 14 1 1.842 1 1 1 H39 ? bmse000476 5 14 1 1.842 1 1 1 H34 ? bmse000476 5 14 1 1.842 1 1 1 H35 ? bmse000476 5 14 1 1.842 1 1 1 H44 ? bmse000476 5 14 1 1.842 1 1 1 H45 ? bmse000476 5 14 1 1.842 1 1 1 H40 ? bmse000476 5 14 1 1.842 1 1 1 H41 ? bmse000476 5 14 2 31.442 1 1 1 C9 ? bmse000476 5 14 2 31.442 1 1 1 C7 ? bmse000476 5 14 2 31.442 1 1 1 C5 ? bmse000476 5 14 2 31.442 1 1 1 C10 ? bmse000476 5 14 2 31.442 1 1 1 C8 ? bmse000476 5 15 1 1.688 1 1 1 H53 ? bmse000476 5 15 1 1.688 1 1 1 H51 ? bmse000476 5 15 1 1.688 1 1 1 H42 ? bmse000476 5 15 1 1.688 1 1 1 H43 ? bmse000476 5 15 1 1.688 1 1 1 H38 ? bmse000476 5 15 1 1.688 1 1 1 H39 ? bmse000476 5 15 1 1.688 1 1 1 H34 ? bmse000476 5 15 1 1.688 1 1 1 H35 ? bmse000476 5 15 1 1.688 1 1 1 H44 ? bmse000476 5 15 1 1.688 1 1 1 H45 ? bmse000476 5 15 1 1.688 1 1 1 H40 ? bmse000476 5 15 1 1.688 1 1 1 H41 ? bmse000476 5 15 2 24.444 1 1 1 C9 ? bmse000476 5 15 2 24.444 1 1 1 C7 ? bmse000476 5 15 2 24.444 1 1 1 C5 ? bmse000476 5 15 2 24.444 1 1 1 C10 ? bmse000476 5 15 2 24.444 1 1 1 C8 ? bmse000476 5 16 1 1.239 1 1 1 H53 ? bmse000476 5 16 1 1.239 1 1 1 H51 ? bmse000476 5 16 1 1.239 1 1 1 H42 ? bmse000476 5 16 1 1.239 1 1 1 H43 ? bmse000476 5 16 1 1.239 1 1 1 H38 ? bmse000476 5 16 1 1.239 1 1 1 H39 ? bmse000476 5 16 1 1.239 1 1 1 H34 ? bmse000476 5 16 1 1.239 1 1 1 H35 ? bmse000476 5 16 1 1.239 1 1 1 H44 ? bmse000476 5 16 1 1.239 1 1 1 H45 ? bmse000476 5 16 1 1.239 1 1 1 H40 ? bmse000476 5 16 1 1.239 1 1 1 H41 ? bmse000476 5 16 2 24.444 1 1 1 C9 ? bmse000476 5 16 2 24.444 1 1 1 C7 ? bmse000476 5 16 2 24.444 1 1 1 C5 ? bmse000476 5 16 2 24.444 1 1 1 C10 ? bmse000476 5 16 2 24.444 1 1 1 C8 ? bmse000476 5 17 1 2.167 1 1 1 H53 ? bmse000476 5 17 1 2.167 1 1 1 H51 ? bmse000476 5 17 1 2.167 1 1 1 H42 ? bmse000476 5 17 1 2.167 1 1 1 H43 ? bmse000476 5 17 1 2.167 1 1 1 H38 ? bmse000476 5 17 1 2.167 1 1 1 H39 ? bmse000476 5 17 1 2.167 1 1 1 H34 ? bmse000476 5 17 1 2.167 1 1 1 H35 ? bmse000476 5 17 1 2.167 1 1 1 H44 ? bmse000476 5 17 1 2.167 1 1 1 H45 ? bmse000476 5 17 1 2.167 1 1 1 H40 ? bmse000476 5 17 1 2.167 1 1 1 H41 ? bmse000476 5 17 2 23.039 1 1 1 C6 'Long range coupling with peak(s) to c9' bmse000476 5 18 1 1.653 1 1 1 H53 ? bmse000476 5 18 1 1.653 1 1 1 H51 ? bmse000476 5 18 1 1.653 1 1 1 H42 ? bmse000476 5 18 1 1.653 1 1 1 H43 ? bmse000476 5 18 1 1.653 1 1 1 H38 ? bmse000476 5 18 1 1.653 1 1 1 H39 ? bmse000476 5 18 1 1.653 1 1 1 H34 ? bmse000476 5 18 1 1.653 1 1 1 H35 ? bmse000476 5 18 1 1.653 1 1 1 H44 ? bmse000476 5 18 1 1.653 1 1 1 H45 ? bmse000476 5 18 1 1.653 1 1 1 H40 ? bmse000476 5 18 1 1.653 1 1 1 H41 ? bmse000476 5 18 2 23.024 1 1 1 C6 ? bmse000476 5 19 1 1.622 1 1 1 H53 ? bmse000476 5 19 1 1.622 1 1 1 H51 ? bmse000476 5 19 1 1.622 1 1 1 H42 ? bmse000476 5 19 1 1.622 1 1 1 H43 ? bmse000476 5 19 1 1.622 1 1 1 H38 ? bmse000476 5 19 1 1.622 1 1 1 H39 ? bmse000476 5 19 1 1.622 1 1 1 H34 ? bmse000476 5 19 1 1.622 1 1 1 H35 ? bmse000476 5 19 1 1.622 1 1 1 H44 ? bmse000476 5 19 1 1.622 1 1 1 H45 ? bmse000476 5 19 1 1.622 1 1 1 H40 ? bmse000476 5 19 1 1.622 1 1 1 H41 ? bmse000476 5 19 2 21.014 1 1 1 C9 ? bmse000476 5 19 2 21.014 1 1 1 C7 ? bmse000476 5 19 2 21.014 1 1 1 C5 ? bmse000476 5 19 2 21.014 1 1 1 C10 ? bmse000476 5 19 2 21.014 1 1 1 C8 ? bmse000476 5 20 1 1.467 1 1 1 H53 ? bmse000476 5 20 1 1.467 1 1 1 H51 ? bmse000476 5 20 1 1.467 1 1 1 H42 ? bmse000476 5 20 1 1.467 1 1 1 H43 ? bmse000476 5 20 1 1.467 1 1 1 H38 ? bmse000476 5 20 1 1.467 1 1 1 H39 ? bmse000476 5 20 1 1.467 1 1 1 H34 ? bmse000476 5 20 1 1.467 1 1 1 H35 ? bmse000476 5 20 1 1.467 1 1 1 H44 ? bmse000476 5 20 1 1.467 1 1 1 H45 ? bmse000476 5 20 1 1.467 1 1 1 H40 ? bmse000476 5 20 1 1.467 1 1 1 H41 ? bmse000476 5 20 2 20.984 1 1 1 C9 ? bmse000476 5 20 2 20.984 1 1 1 C7 ? bmse000476 5 20 2 20.984 1 1 1 C5 ? bmse000476 5 20 2 20.984 1 1 1 C10 ? bmse000476 5 20 2 20.984 1 1 1 C8 ? bmse000476 5 21 1 1.004 1 1 1 H27 ? bmse000476 5 21 1 1.004 1 1 1 H29 ? bmse000476 5 21 1 1.004 1 1 1 H28 ? bmse000476 5 21 1 1.004 1 1 1 H54 ? bmse000476 5 21 2 19.534 1 1 1 C2 ? bmse000476 5 22 1 0.624 1 1 1 H30 ? bmse000476 5 22 1 0.624 1 1 1 H32 ? bmse000476 5 22 1 0.624 1 1 1 H31 ? bmse000476 5 22 2 13.282 1 1 1 C3 ? bmse000476 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 bmse000476 _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 bmse000476 6 2 C 13 'Full C' 28901.7341040462 bmse000476 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 bmse000476 6 3 $software_3 bmse000476 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000476 6 2 bmse000476 6 3 bmse000476 6 4 bmse000476 6 5 bmse000476 6 6 bmse000476 6 7 bmse000476 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 2.565 bmse000476 6 1 2 209.641 bmse000476 6 2 1 2.159 bmse000476 6 2 2 209.617 bmse000476 6 3 1 0.681 bmse000476 6 3 2 64.602 bmse000476 6 4 1 0.688 bmse000476 6 4 2 44.371 bmse000476 6 5 1 0.661 bmse000476 6 5 2 39.671 bmse000476 6 6 1 1.056 bmse000476 6 6 2 141.536 bmse000476 6 7 1 1.053 bmse000476 6 7 2 50.107 bmse000476 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 2.565 1 1 1 H52 bmse000476 6 1 2 209.641 1 1 1 C13 bmse000476 6 2 1 2.159 1 1 1 H25 bmse000476 6 2 1 2.159 1 1 1 H26 bmse000476 6 2 1 2.159 1 1 1 H24 bmse000476 6 2 2 209.617 1 1 1 C13 bmse000476 6 3 1 0.681 1 1 1 H30 bmse000476 6 3 1 0.681 1 1 1 H32 bmse000476 6 3 1 0.681 1 1 1 H31 bmse000476 6 3 2 64.602 1 1 1 C17 bmse000476 6 4 1 0.688 1 1 1 H30 bmse000476 6 4 1 0.688 1 1 1 H32 bmse000476 6 4 1 0.688 1 1 1 H31 bmse000476 6 4 2 44.371 1 1 1 C21 bmse000476 6 5 1 0.661 1 1 1 H30 bmse000476 6 5 1 0.661 1 1 1 H32 bmse000476 6 5 1 0.661 1 1 1 H31 bmse000476 6 5 2 39.671 1 1 1 C11 bmse000476 6 6 1 1.056 1 1 1 H27 bmse000476 6 6 1 1.056 1 1 1 H29 bmse000476 6 6 1 1.056 1 1 1 H28 bmse000476 6 6 2 141.536 1 1 1 C14 bmse000476 6 7 1 1.053 1 1 1 H27 bmse000476 6 7 1 1.053 1 1 1 H29 bmse000476 6 7 1 1.053 1 1 1 H28 bmse000476 6 7 2 50.107 1 1 1 C19 bmse000476 6 stop_ save_