data_bmse000549 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000549 _Entry.Title estrone _Entry.Version_type update _Entry.Submission_date 2008-12-11 _Entry.Accession_date 2008-12-11 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-12-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000549 _Entry.BMRB_internal_directory_name estrone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000549 2 Marine Ellin ? bmse000549 3 Mark Anderson E. bmse000549 4 John Markley L. bmse000549 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 bmse000549 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000549 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 bmse000549 '1H chemical shifts' 22 bmse000549 '1H chemical shifts' 21 bmse000549 '1H chemical shifts' 21 bmse000549 '1H chemical shifts' 22 bmse000549 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' bmse000549 2 . . 2009-02-24 2008-12-11 update Author 'Assignments provided by students of Professor Catherine Bougault' bmse000549 3 . . 2009-06-16 2008-12-11 update BMRB 'Added chem shift refernce to sample loop' bmse000549 4 . . 2009-06-16 2008-12-11 update BMRB 'Corrected indirect ratio for TMS' bmse000549 5 . . 2009-06-16 2008-12-11 update BMRB 'Changed Entity label' bmse000549 6 . . 2009-06-16 2008-12-11 update BMRB 'Added assembly saveframe' bmse000549 7 . . 2009-06-18 2008-12-11 update Author 'removed previous assignments,' bmse000549 8 . . 2009-06-18 2008-12-11 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000549 9 . . 2009-07-17 2008-12-11 update Author 'removed previous assignments, previous spectral peaks' bmse000549 10 . . 2009-07-17 2008-12-11 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000549 11 . . 2009-07-20 2008-12-11 update BMRB 'Updated the InChI string to match PubChem' bmse000549 12 . . 2009-08-25 2008-12-11 update Author 'removed previous assignments, previous spectral peaks' bmse000549 13 . . 2009-08-25 2008-12-11 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000549 14 . . 2010-02-12 2008-12-11 update Author 'updated peak lists and data because of new referencing' bmse000549 15 . . 2010-11-11 2008-12-11 update BMRB 'Reset sweep widths to those found in parameter files' bmse000549 16 . . 2010-11-11 2008-12-11 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000549 17 . . 2010-11-30 2008-12-11 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000549 18 . . 2011-03-04 2008-12-11 update BMRB 'Fixed peak list ID issue' bmse000549 19 . . 2011-04-04 2008-12-11 update BMRB 'Added Provenance tag to chem_comp' bmse000549 20 . . 2011-04-11 2008-12-11 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000549 21 . . 2011-09-09 2008-12-11 update BMRB 'Brought up to date with latest Dictionary' bmse000549 22 . . 2011-09-21 2008-12-11 update BMRB 'Added base dir to data file path' bmse000549 23 . . 2011-12-14 2008-12-11 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000549 24 . . 2012-09-13 2008-12-11 update BMRB 'Added PubChem SID 85165329 to database loop' bmse000549 25 . . 2012-10-17 2008-12-11 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000549 26 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000549 27 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000549 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000549 _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. bmse000549 1 2 T. Barrett T. ? bmse000549 1 3 D. Benson D. A. bmse000549 1 4 S. Bryant S. H. bmse000549 1 5 K. Canese K. ? bmse000549 1 6 V. Chetvenin V. ? bmse000549 1 7 D. Church D. M. bmse000549 1 8 M. DiCuccio M. ? bmse000549 1 9 R. Edgar R. ? bmse000549 1 10 S. Federhen S. ? bmse000549 1 11 L. Geer L. Y. bmse000549 1 12 W. Helmberg W. ? bmse000549 1 13 Y. Kapustin Y. ? bmse000549 1 14 D. Kenton D. L. bmse000549 1 15 O. Khovayko O. ? bmse000549 1 16 D. Lipman D. J. bmse000549 1 17 T. Madden T. L. bmse000549 1 18 D. Maglott D. R. bmse000549 1 19 J. Ostell J. ? bmse000549 1 20 K. Pruitt K. D. bmse000549 1 21 G. Schuler G. D. bmse000549 1 22 L. Schriml L. M. bmse000549 1 23 E. Sequeira E. ? bmse000549 1 24 S. Sherry S. T. bmse000549 1 25 K. Sirotkin K. ? bmse000549 1 26 A. Souvorov A. ? bmse000549 1 27 G. Starchenko G. ? bmse000549 1 28 T. Suzek T. O. bmse000549 1 29 R. Tatusov R. ? bmse000549 1 30 T. Tatusova T. A. bmse000549 1 31 L. Bagner L. ? bmse000549 1 32 E. Yaschenko E. ? bmse000549 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000549 _Assembly.ID 1 _Assembly.Name estrone _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 estrone 1 $estrone yes native no no bmse000549 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_estrone _Entity.Sf_category entity _Entity.Sf_framecode estrone _Entity.Entry_ID bmse000549 _Entity.ID 1 _Entity.Name estrone _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 bmse000549 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 bmse000549 _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 $estrone n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000549 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 bmse000549 _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 $estrone 'chemical synthesis' bmse000549 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 bmse000549 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name estrone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000549 _Chem_comp.InChI_code InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C18 H22 O2' _Chem_comp.Formula_weight 270.36608 _Chem_comp.Formula_mono_iso_wt_nat 270.1619799504 _Chem_comp.Formula_mono_iso_wt_13C 288.2223670308 _Chem_comp.Formula_mono_iso_wt_15N 270.1619799504 _Chem_comp.Formula_mono_iso_wt_13C_15N 288.2223670308 _Chem_comp.Image_file_name bmse000549.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000549.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-Hydroxy-oestra-1,3,5(10)-trien-17-one synonym bmse000549 1 Ketohydroxyestrin synonym bmse000549 1 3-Hydroxy-1,3,5(10)-estratrien-17-one synonym bmse000549 1 3-hydroxyestra-1,3,5(10)-trien-17-one synonym bmse000549 1 Hiestrone synonym bmse000549 1 'Estra-1,3,5(10)-trien-17-one, 3-hydroxy-' synonym bmse000549 1 3-Hydroxyestra-1,3,5(10)-trien-17-one synonym bmse000549 1 delta-1,3,5-Oestratrien-3beta-ol-17-one synonym bmse000549 1 Estrugenone synonym bmse000549 1 1,3,5(10)-Estratrien-3-ol-17-one synonym bmse000549 1 Estrone synonym bmse000549 1 delta-1,3,5-Estratrien-3beta-ol-17-one synonym bmse000549 1 3-Hydroxy-17-keto-estra-1,3,5-triene synonym bmse000549 1 Estrone-A synonym bmse000549 1 (13S)-3-hydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one synonym bmse000549 1 Ketohydroxyoestrin synonym bmse000549 1 Hormestrin synonym bmse000549 1 Oestroperos synonym bmse000549 1 Oestroform synonym bmse000549 1 Folliculine synonym bmse000549 1 Ketohydroxy-estratriene synonym bmse000549 1 Oestrone synonym bmse000549 1 3-hydroxy-estra-1,3,5(10)-trien-17-one synonym bmse000549 1 delta-1,3,5-estratrien-3-beta-ol-17-one synonym bmse000549 1 3-Hydroxy-17-keto-oestra-1,3,5-triene synonym bmse000549 1 Oestronum synonym bmse000549 1 Thelykinin synonym bmse000549 1 folliculin synonym bmse000549 1 3-Hydroxyestra-1,3,5(10)-triene-17-one synonym bmse000549 1 Follicunodis synonym bmse000549 1 Glandubolin synonym bmse000549 1 Theelin synonym bmse000549 1 1,3,5(10)-Oestratrien-3-ol-17-one synonym bmse000549 1 Disynformon synonym bmse000549 1 delta-1,3,5-oestratrien-3-beta-ol-17-one synonym bmse000549 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/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 ; INCHI na na bmse000549 1 InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 INCHI ALATIS 3.003 bmse000549 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one ; PUBCHEM_IUPAC_NAME bmse000549 1 ; (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000549 1 ; (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000549 1 ; (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one ; PUBCHEM_IUPAC_CAS_NAME bmse000549 1 ; (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000549 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O bmse000549 1 isomeric C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O bmse000549 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 9.1857 2.1767 1 bmse000549 1 O19 O 2.5357 -2.1309 2 bmse000549 1 C16 C 7.9288 -0.0785 3 bmse000549 1 C18 C 7.9288 0.9215 4 bmse000549 1 C15 C 7.0628 -0.5785 5 bmse000549 1 C14 C 6.1968 -0.0785 6 bmse000549 1 C9 C 7.0628 1.4215 7 bmse000549 1 C6 C 8.8750 -0.3833 8 bmse000549 1 C8 C 6.1968 0.9215 9 bmse000549 1 C4 C 7.0789 -1.6200 10 bmse000549 1 C17 C 8.8750 1.2262 11 bmse000549 1 C7 C 9.4586 0.4215 12 bmse000549 1 C1 C 7.9288 1.9215 13 bmse000549 1 C13 C 5.2868 -0.5854 14 bmse000549 1 C2 C 6.1808 -2.1478 15 bmse000549 1 C11 C 5.2787 -1.6270 16 bmse000549 1 C5 C 4.3599 -0.0213 17 bmse000549 1 C10 C 4.3433 -2.1767 18 bmse000549 1 C3 C 3.4120 -0.5493 19 bmse000549 1 C12 C 3.4037 -1.6342 20 bmse000549 1 H41 H 8.0135 -0.8740 21 bmse000549 1 H40 H 7.7587 -0.9732 22 bmse000549 1 H39 H 6.8896 0.3215 23 bmse000549 1 H36 H 7.4613 1.8964 24 bmse000549 1 H37 H 6.6643 1.8964 25 bmse000549 1 H30 H 8.6240 -0.9502 26 bmse000549 1 H31 H 9.4124 -0.6925 27 bmse000549 1 H34 H 5.9847 1.5041 28 bmse000549 1 H35 H 5.5862 0.8138 29 bmse000549 1 H27 H 7.2969 -2.2004 30 bmse000549 1 H28 H 7.6880 -1.5046 31 bmse000549 1 H32 H 9.9195 0.0067 32 bmse000549 1 H33 H 9.9195 0.8362 33 bmse000549 1 H23 H 8.5488 1.9215 34 bmse000549 1 H22 H 7.9288 2.5415 35 bmse000549 1 H21 H 7.3088 1.9215 36 bmse000549 1 H24 H 5.7835 -2.6238 37 bmse000549 1 H25 H 6.5818 -2.6207 38 bmse000549 1 H29 H 4.3719 0.5986 39 bmse000549 1 H38 H 4.3457 -2.7967 40 bmse000549 1 H26 H 2.8787 -0.2331 41 bmse000549 1 H42 H 2.0000 -1.8188 42 bmse000549 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 bmse000549 1 O19 O2 BMRB bmse000549 1 C16 C3 BMRB bmse000549 1 C18 C4 BMRB bmse000549 1 C15 C5 BMRB bmse000549 1 C14 C6 BMRB bmse000549 1 C9 C7 BMRB bmse000549 1 C6 C8 BMRB bmse000549 1 C8 C9 BMRB bmse000549 1 C4 C10 BMRB bmse000549 1 C17 C11 BMRB bmse000549 1 C7 C12 BMRB bmse000549 1 C1 C13 BMRB bmse000549 1 C13 C14 BMRB bmse000549 1 C2 C15 BMRB bmse000549 1 C11 C16 BMRB bmse000549 1 C5 C17 BMRB bmse000549 1 C10 C18 BMRB bmse000549 1 C3 C19 BMRB bmse000549 1 C12 C20 BMRB bmse000549 1 H41 H21 BMRB bmse000549 1 H40 H22 BMRB bmse000549 1 H39 H23 BMRB bmse000549 1 H36 H24 BMRB bmse000549 1 H37 H25 BMRB bmse000549 1 H30 H26 BMRB bmse000549 1 H31 H27 BMRB bmse000549 1 H34 H28 BMRB bmse000549 1 H35 H29 BMRB bmse000549 1 H27 H30 BMRB bmse000549 1 H28 H31 BMRB bmse000549 1 H32 H32 BMRB bmse000549 1 H33 H33 BMRB bmse000549 1 H23 H34 BMRB bmse000549 1 H22 H35 BMRB bmse000549 1 H21 H36 BMRB bmse000549 1 H24 H37 BMRB bmse000549 1 H25 H38 BMRB bmse000549 1 H29 H39 BMRB bmse000549 1 H38 H40 BMRB bmse000549 1 H26 H41 BMRB bmse000549 1 H42 H42 BMRB bmse000549 1 O20 O20 ALATIS bmse000549 1 O19 O19 ALATIS bmse000549 1 C16 C16 ALATIS bmse000549 1 C18 C18 ALATIS bmse000549 1 C15 C15 ALATIS bmse000549 1 C14 C14 ALATIS bmse000549 1 C9 C9 ALATIS bmse000549 1 C6 C6 ALATIS bmse000549 1 C8 C8 ALATIS bmse000549 1 C4 C4 ALATIS bmse000549 1 C17 C17 ALATIS bmse000549 1 C7 C7 ALATIS bmse000549 1 C1 C1 ALATIS bmse000549 1 C13 C13 ALATIS bmse000549 1 C2 C2 ALATIS bmse000549 1 C11 C11 ALATIS bmse000549 1 C5 C5 ALATIS bmse000549 1 C10 C10 ALATIS bmse000549 1 C3 C3 ALATIS bmse000549 1 C12 C12 ALATIS bmse000549 1 H41 H41 ALATIS bmse000549 1 H40 H40 ALATIS bmse000549 1 H39 H39 ALATIS bmse000549 1 H36 H36 ALATIS bmse000549 1 H37 H37 ALATIS bmse000549 1 H30 H30 ALATIS bmse000549 1 H31 H31 ALATIS bmse000549 1 H34 H34 ALATIS bmse000549 1 H35 H35 ALATIS bmse000549 1 H27 H27 ALATIS bmse000549 1 H28 H28 ALATIS bmse000549 1 H32 H32 ALATIS bmse000549 1 H33 H33 ALATIS bmse000549 1 H23 H23 ALATIS bmse000549 1 H22 H22 ALATIS bmse000549 1 H21 H21 ALATIS bmse000549 1 H24 H24 ALATIS bmse000549 1 H25 H25 ALATIS bmse000549 1 H29 H29 ALATIS bmse000549 1 H38 H38 ALATIS bmse000549 1 H26 H26 ALATIS bmse000549 1 H42 H42 ALATIS bmse000549 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 DOUB O20 C17 bmse000549 1 2 covalent SING O19 C12 bmse000549 1 3 covalent SING O19 H42 bmse000549 1 4 covalent SING C16 C18 bmse000549 1 5 covalent SING C16 C15 bmse000549 1 6 covalent SING C16 C6 bmse000549 1 7 covalent SING C16 H41 bmse000549 1 8 covalent SING C18 C9 bmse000549 1 9 covalent SING C18 C17 bmse000549 1 10 covalent SING C18 C1 bmse000549 1 11 covalent SING C15 C14 bmse000549 1 12 covalent SING C15 C4 bmse000549 1 13 covalent SING C15 H40 bmse000549 1 14 covalent SING C14 C8 bmse000549 1 15 covalent SING C14 C13 bmse000549 1 16 covalent SING C14 H39 bmse000549 1 17 covalent SING C9 C8 bmse000549 1 18 covalent SING C9 H36 bmse000549 1 19 covalent SING C9 H37 bmse000549 1 20 covalent SING C6 C7 bmse000549 1 21 covalent SING C6 H30 bmse000549 1 22 covalent SING C6 H31 bmse000549 1 23 covalent SING C8 H34 bmse000549 1 24 covalent SING C8 H35 bmse000549 1 25 covalent SING C4 C2 bmse000549 1 26 covalent SING C4 H27 bmse000549 1 27 covalent SING C4 H28 bmse000549 1 28 covalent SING C17 C7 bmse000549 1 29 covalent SING C7 H32 bmse000549 1 30 covalent SING C7 H33 bmse000549 1 31 covalent SING C1 H23 bmse000549 1 32 covalent SING C1 H22 bmse000549 1 33 covalent SING C1 H21 bmse000549 1 34 covalent DOUB C13 C11 bmse000549 1 35 covalent SING C13 C5 bmse000549 1 36 covalent SING C2 C11 bmse000549 1 37 covalent SING C2 H24 bmse000549 1 38 covalent SING C2 H25 bmse000549 1 39 covalent SING C11 C10 bmse000549 1 40 covalent DOUB C5 C3 bmse000549 1 41 covalent SING C5 H29 bmse000549 1 42 covalent DOUB C10 C12 bmse000549 1 43 covalent SING C10 H38 bmse000549 1 44 covalent SING C3 C12 bmse000549 1 45 covalent SING C3 H26 bmse000549 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 85165329 sid estrone 'matching entry' bmse000549 1 no PubChem 5870 cid estrone 'matching entry' bmse000549 1 no PubChem 12146108 sid estrone 'matching entry' bmse000549 1 no PubChem 47213246 sid estrone 'matching entry' bmse000549 1 no PubChem 26512283 sid estrone 'matching entry' bmse000549 1 no PubChem 14714953 sid estrone 'matching entry' bmse000549 1 no PubChem 11486713 sid estrone 'matching entry' bmse000549 1 no PubChem 613807 sid estrone 'matching entry' bmse000549 1 no PubChem 29224898 sid estrone 'matching entry' bmse000549 1 no PubChem 46517467 sid estrone 'matching entry' bmse000549 1 no PubChem 48318399 sid estrone 'matching entry' bmse000549 1 no PubChem 48421873 sid estrone 'matching entry' bmse000549 1 no PubChem 8144215 sid estrone 'matching entry' bmse000549 1 no PubChem 24278427 sid estrone 'matching entry' bmse000549 1 no PubChem 7847135 sid estrone 'matching entry' bmse000549 1 no PubChem 3751 sid estrone 'matching entry' bmse000549 1 no PubChem 50124148 sid estrone 'matching entry' bmse000549 1 no PubChem 148674 sid estrone 'matching entry' bmse000549 1 no 'CAS Registry' 37242-41-4 'registry number' estrone 'matching entry' bmse000549 1 no 'CAS Registry' 53-16-7 'registry number' estrone 'matching entry' bmse000549 1 no Sigma-Aldrich E9750_SIGMA ? estrone 'matching entry' bmse000549 1 no ChEBI CHEBI:17263 ? estrone 'matching entry' bmse000549 1 no HSDB 3324 ? estrone 'matching entry' bmse000549 1 no ChemIDplus 000053167 ? estrone 'matching entry' bmse000549 1 no ChemSpider 5660 ? estrone 'matching entry' bmse000549 1 no EINECS 200-164-5 ? estrone 'matching entry' bmse000549 1 no CCRIS 285 ? estrone 'matching entry' bmse000549 1 no NIAID 031083 ? estrone 'matching entry' bmse000549 1 no 'EPA DSSTox' 22367 ? estrone 'matching entry' bmse000549 1 no BindingDB 17289 ? estrone 'matching entry' bmse000549 1 no LipidMAPS LMST02010004 ? estrone 'matching entry' bmse000549 1 no ZINC ZINC03815416 ? estrone 'matching entry' bmse000549 1 no 'Structural Genomics Consortium' to_000049 ? estrone 'matching entry' bmse000549 1 no KEGG D00067 'compound ID' estrone 'matching entry' bmse000549 1 no 'Beilstein Handbook Reference' 3-08-00-01171 ? estrone 'matching entry' bmse000549 1 no NCGC NCGC00179433-03 ? estrone 'matching entry' bmse000549 1 yes MMCD cq_00328 ? estrone 'matching entry' bmse000549 1 yes MDL MFCD00003620 ? estrone 'matching entry' bmse000549 1 no PDB J3Z 'Chemical Component' estrone 'matching entry' bmse000549 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 bmse000549 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000549 _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 estrone 'natural abundance' 1 $estrone Solute Saturated 1 Sigma estrone n/a bmse000549 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000549 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000549 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 bmse000549 _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 bmse000549 1 temperature 298 K bmse000549 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000549 _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' bmse000549 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000549 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000549 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000549 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000549 2 Processing bmse000549 2 'Data analysis' bmse000549 2 'Peak picking' bmse000549 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000549 _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' bmse000549 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000549 3 'Peak picking' bmse000549 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000549 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000549 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000549 4 'Peak picking' bmse000549 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 bmse000549 _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 bmse000549 _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 bmse000549 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000549 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000549 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000549 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000549 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000549 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000549 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000549 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' bmse000549 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000549 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000549 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000549 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000549 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000549 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000549 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000549 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000549 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000549 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000549 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000549 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000549 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000549 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000549 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000549 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 bmse000549 _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 bmse000549 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000549 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 bmse000549 _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 bmse000549 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000549 1 3 '1D 13C' 1 $sample_1 bmse000549 1 4 '1D DEPT90' 1 $sample_1 bmse000549 1 5 '1D DEPT135' 1 $sample_1 bmse000549 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000549 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000549 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000549 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 bmse000549 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 51.148 1 C3 bmse000549 1 2 1 1 1 C18 C 13 48.446 1 C4 bmse000549 1 3 1 1 1 C15 C 13 39.416 1 C5 bmse000549 1 4 1 1 1 C14 C 13 44.927 1 C6 bmse000549 1 5 1 1 1 C9 C 13 32.654 1 C7 bmse000549 1 6 1 1 1 C6 C 13 22.159 1 C8 bmse000549 1 7 1 1 1 C8 C 13 26.773 1 C9 bmse000549 1 8 1 1 1 C4 C 13 27.373 1 C10 bmse000549 1 9 1 1 1 C17 C 13 219.517 1 C11 bmse000549 1 10 1 1 1 C7 C 13 36.090 1 C12 bmse000549 1 11 1 1 1 C1 C 13 14.152 1 C13 bmse000549 1 12 1 1 1 C13 C 13 131.599 1 C14 bmse000549 1 13 1 1 1 C2 C 13 30.223 1 C15 bmse000549 1 14 1 1 1 C11 C 13 138.405 1 C16 bmse000549 1 15 1 1 1 C5 C 13 127.102 1 C17 bmse000549 1 16 1 1 1 C10 C 13 116.021 1 C18 bmse000549 1 17 1 1 1 C3 C 13 113.703 1 C19 bmse000549 1 18 1 1 1 C12 C 13 156.093 1 C20 bmse000549 1 19 1 1 1 H41 H 1 1.507 4 H21 bmse000549 1 20 1 1 1 H40 H 1 1.507 4 H22 bmse000549 1 21 1 1 1 H39 H 1 2.211 1 H23 bmse000549 1 22 1 1 1 H36 H 1 1.848 4 H24 bmse000549 1 23 1 1 1 H37 H 1 1.507 4 H25 bmse000549 1 24 1 1 1 H30 H 1 2.013 4 H26 bmse000549 1 25 1 1 1 H31 H 1 1.507 4 H27 bmse000549 1 26 1 1 1 H34 H 1 2.420 4 H28 bmse000549 1 27 1 1 1 H35 H 1 1.507 4 H29 bmse000549 1 28 1 1 1 H27 H 1 2.013 4 H30 bmse000549 1 29 1 1 1 H28 H 1 1.507 4 H31 bmse000549 1 30 1 1 1 H32 H 1 2.420 4 H32 bmse000549 1 31 1 1 1 H33 H 1 2.013 4 H33 bmse000549 1 32 1 1 1 H23 H 1 0.903 1 H34 bmse000549 1 33 1 1 1 H22 H 1 0.903 1 H35 bmse000549 1 34 1 1 1 H21 H 1 0.903 1 H36 bmse000549 1 35 1 1 1 H24 H 1 2.832 2 H37 bmse000549 1 36 1 1 1 H25 H 1 2.832 2 H38 bmse000549 1 37 1 1 1 H29 H 1 7.116 1 H39 bmse000549 1 38 1 1 1 H38 H 1 6.554 1 H40 bmse000549 1 39 1 1 1 H26 H 1 6.614 1 H41 bmse000549 1 40 1 1 1 H42 H 1 7.960 1 H42 bmse000549 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 22 bmse000549 1 1 23 bmse000549 1 2 24 bmse000549 1 2 25 bmse000549 1 2 28 bmse000549 1 2 29 bmse000549 1 3 26 bmse000549 1 3 27 bmse000549 1 4 30 bmse000549 1 4 31 bmse000549 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 bmse000549 _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 bmse000549 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 bmse000549 1 4 $software_4 bmse000549 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000549 1 2 bmse000549 1 3 bmse000549 1 4 bmse000549 1 5 bmse000549 1 6 bmse000549 1 7 bmse000549 1 8 bmse000549 1 9 bmse000549 1 10 bmse000549 1 11 bmse000549 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 bmse000549 1 2 1 integration bmse000549 1 3 1 integration bmse000549 1 4 1 integration bmse000549 1 5 3 integration bmse000549 1 6 2 integration bmse000549 1 7 1 integration bmse000549 1 8 2 integration bmse000549 1 9 1 integration bmse000549 1 10 6 integration bmse000549 1 11 3 integration bmse000549 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 7.958 s bmse000549 1 2 1 7.114 d bmse000549 1 3 1 6.612 dd bmse000549 1 4 1 6.552 d bmse000549 1 5 1 2.830 m bmse000549 1 6 1 2.418 m bmse000549 1 7 1 2.209 m bmse000549 1 8 1 2.011 m bmse000549 1 9 1 1.846 m bmse000549 1 10 1 1.505 m bmse000549 1 11 1 0.901 s bmse000549 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.958 1 1 1 H42 bmse000549 1 2 1 7.114 1 1 1 H29 bmse000549 1 3 1 6.612 1 1 1 H26 bmse000549 1 4 1 6.552 1 1 1 H38 bmse000549 1 5 1 2.830 1 1 1 H24 bmse000549 1 5 1 2.830 1 1 1 H25 bmse000549 1 6 1 2.418 1 1 1 H34 bmse000549 1 6 1 2.418 1 1 1 H35 bmse000549 1 6 1 2.418 1 1 1 H32 bmse000549 1 6 1 2.418 1 1 1 H33 bmse000549 1 7 1 2.209 1 1 1 H39 bmse000549 1 8 1 2.011 1 1 1 H30 bmse000549 1 8 1 2.011 1 1 1 H31 bmse000549 1 8 1 2.011 1 1 1 H27 bmse000549 1 8 1 2.011 1 1 1 H28 bmse000549 1 8 1 2.011 1 1 1 H32 bmse000549 1 8 1 2.011 1 1 1 H33 bmse000549 1 8 1 2.011 1 1 1 H24 bmse000549 1 8 1 2.011 1 1 1 H25 bmse000549 1 9 1 1.846 1 1 1 H36 bmse000549 1 9 1 1.846 1 1 1 H37 bmse000549 1 10 1 1.505 1 1 1 H41 bmse000549 1 10 1 1.505 1 1 1 H40 bmse000549 1 10 1 1.505 1 1 1 H36 bmse000549 1 10 1 1.505 1 1 1 H37 bmse000549 1 10 1 1.505 1 1 1 H30 bmse000549 1 10 1 1.505 1 1 1 H31 bmse000549 1 10 1 1.505 1 1 1 H34 bmse000549 1 10 1 1.505 1 1 1 H35 bmse000549 1 10 1 1.505 1 1 1 H27 bmse000549 1 10 1 1.505 1 1 1 H28 bmse000549 1 11 1 0.901 1 1 1 H23 bmse000549 1 11 1 0.901 1 1 1 H22 bmse000549 1 11 1 0.901 1 1 1 H21 bmse000549 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000549 1 2 bmse000549 1 3 bmse000549 1 4 bmse000549 1 5 bmse000549 1 6 bmse000549 1 7 bmse000549 1 8 bmse000549 1 9 bmse000549 1 10 bmse000549 1 11 bmse000549 1 12 bmse000549 1 13 bmse000549 1 14 bmse000549 1 15 bmse000549 1 16 bmse000549 1 17 bmse000549 1 18 bmse000549 1 19 bmse000549 1 20 bmse000549 1 21 bmse000549 1 22 bmse000549 1 23 bmse000549 1 24 bmse000549 1 25 bmse000549 1 26 bmse000549 1 27 bmse000549 1 28 bmse000549 1 29 bmse000549 1 30 bmse000549 1 31 bmse000549 1 32 bmse000549 1 33 bmse000549 1 34 bmse000549 1 35 bmse000549 1 36 bmse000549 1 37 bmse000549 1 38 bmse000549 1 39 bmse000549 1 40 bmse000549 1 41 bmse000549 1 42 bmse000549 1 43 bmse000549 1 44 bmse000549 1 45 bmse000549 1 46 bmse000549 1 47 bmse000549 1 48 bmse000549 1 49 bmse000549 1 50 bmse000549 1 51 bmse000549 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 17.078 Height bmse000549 1 2 10.702 Height bmse000549 1 3 11.264 Height bmse000549 1 4 5.466 Height bmse000549 1 5 6.169 Height bmse000549 1 6 5.367 Height bmse000549 1 7 5.752 Height bmse000549 1 8 11.115 Height bmse000549 1 9 43.330 Height bmse000549 1 10 5.959 Height bmse000549 1 11 12.997 Height bmse000549 1 12 10.482 Height bmse000549 1 13 5.866 Height bmse000549 1 14 3.819 Height bmse000549 1 15 8.692 Height bmse000549 1 16 4.881 Height bmse000549 1 17 5.802 Height bmse000549 1 18 8.573 Height bmse000549 1 19 5.114 Height bmse000549 1 20 3.007 Height bmse000549 1 21 4.772 Height bmse000549 1 22 2.712 Height bmse000549 1 23 8.292 Height bmse000549 1 24 9.255 Height bmse000549 1 25 10.008 Height bmse000549 1 26 7.067 Height bmse000549 1 27 6.956 Height bmse000549 1 28 6.177 Height bmse000549 1 29 5.987 Height bmse000549 1 30 8.568 Height bmse000549 1 31 6.005 Height bmse000549 1 32 6.248 Height bmse000549 1 33 5.801 Height bmse000549 1 34 4.076 Height bmse000549 1 35 6.526 Height bmse000549 1 36 3.372 Height bmse000549 1 37 2.703 Height bmse000549 1 38 4.215 Height bmse000549 1 39 3.996 Height bmse000549 1 40 8.551 Height bmse000549 1 41 9.154 Height bmse000549 1 42 5.475 Height bmse000549 1 43 4.963 Height bmse000549 1 44 4.694 Height bmse000549 1 45 4.226 Height bmse000549 1 46 16.378 Height bmse000549 1 47 9.955 Height bmse000549 1 48 6.348 Height bmse000549 1 49 5.577 Height bmse000549 1 50 4.248 Height bmse000549 1 51 83.445 Height bmse000549 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 7.959 bmse000549 1 2 1 7.121 bmse000549 1 3 1 7.103 bmse000549 1 4 1 6.623 bmse000549 1 5 1 6.619 bmse000549 1 6 1 6.607 bmse000549 1 7 1 6.601 bmse000549 1 8 1 6.555 bmse000549 1 9 1 2.855 bmse000549 1 10 1 2.833 bmse000549 1 11 1 2.821 bmse000549 1 12 1 2.809 bmse000549 1 13 1 2.472 bmse000549 1 14 1 2.454 bmse000549 1 15 1 2.436 bmse000549 1 16 1 2.418 bmse000549 1 17 1 2.388 bmse000549 1 18 1 2.366 bmse000549 1 19 1 2.361 bmse000549 1 20 1 2.231 bmse000549 1 21 1 2.211 bmse000549 1 22 1 2.190 bmse000549 1 23 1 2.093 bmse000549 1 24 1 2.031 bmse000549 1 25 1 2.026 bmse000549 1 26 1 2.015 bmse000549 1 27 1 2.001 bmse000549 1 28 1 1.996 bmse000549 1 29 1 1.989 bmse000549 1 30 1 1.859 bmse000549 1 31 1 1.853 bmse000549 1 32 1 1.840 bmse000549 1 33 1 1.836 bmse000549 1 34 1 1.681 bmse000549 1 35 1 1.657 bmse000549 1 36 1 1.639 bmse000549 1 37 1 1.634 bmse000549 1 38 1 1.585 bmse000549 1 39 1 1.581 bmse000549 1 40 1 1.558 bmse000549 1 41 1 1.548 bmse000549 1 42 1 1.533 bmse000549 1 43 1 1.523 bmse000549 1 44 1 1.478 bmse000549 1 45 1 1.472 bmse000549 1 46 1 1.451 bmse000549 1 47 1 1.432 bmse000549 1 48 1 1.405 bmse000549 1 49 1 1.397 bmse000549 1 50 1 1.381 bmse000549 1 51 1 0.901 bmse000549 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 bmse000549 _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 bmse000549 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 bmse000549 2 4 $software_4 bmse000549 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000549 2 2 bmse000549 2 3 bmse000549 2 4 bmse000549 2 5 bmse000549 2 6 bmse000549 2 7 bmse000549 2 8 bmse000549 2 9 bmse000549 2 10 bmse000549 2 11 bmse000549 2 12 bmse000549 2 13 bmse000549 2 14 bmse000549 2 15 bmse000549 2 16 bmse000549 2 17 bmse000549 2 18 bmse000549 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 1 221.322 s bmse000549 2 2 1 157.898 s bmse000549 2 3 1 140.210 s bmse000549 2 4 1 133.404 s bmse000549 2 5 1 128.907 s bmse000549 2 6 1 117.826 s bmse000549 2 7 1 115.508 s bmse000549 2 8 1 52.953 s bmse000549 2 9 1 50.251 s bmse000549 2 10 1 46.732 s bmse000549 2 11 1 41.221 s bmse000549 2 12 1 37.895 s bmse000549 2 13 1 34.459 s bmse000549 2 14 1 32.028 s bmse000549 2 15 1 29.178 s bmse000549 2 16 1 28.578 s bmse000549 2 17 1 23.964 s bmse000549 2 18 1 15.957 s bmse000549 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 1 221.322 1 1 1 C17 bmse000549 2 2 1 157.898 1 1 1 C12 bmse000549 2 3 1 140.210 1 1 1 C11 bmse000549 2 4 1 133.404 1 1 1 C13 bmse000549 2 5 1 128.907 1 1 1 C5 bmse000549 2 6 1 117.826 1 1 1 C10 bmse000549 2 7 1 115.508 1 1 1 C3 bmse000549 2 8 1 52.953 1 1 1 C16 bmse000549 2 9 1 50.251 1 1 1 C18 bmse000549 2 10 1 46.732 1 1 1 C14 bmse000549 2 11 1 41.221 1 1 1 C15 bmse000549 2 12 1 37.895 1 1 1 C7 bmse000549 2 13 1 34.459 1 1 1 C9 bmse000549 2 14 1 32.028 1 1 1 C2 bmse000549 2 15 1 29.178 1 1 1 C4 bmse000549 2 16 1 28.578 1 1 1 C8 bmse000549 2 17 1 23.964 1 1 1 C6 bmse000549 2 18 1 15.957 1 1 1 C1 bmse000549 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000549 2 2 bmse000549 2 3 bmse000549 2 4 bmse000549 2 5 bmse000549 2 6 bmse000549 2 7 bmse000549 2 8 bmse000549 2 9 bmse000549 2 10 bmse000549 2 11 bmse000549 2 12 bmse000549 2 13 bmse000549 2 14 bmse000549 2 15 bmse000549 2 16 bmse000549 2 17 bmse000549 2 18 bmse000549 2 19 bmse000549 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.626 Height bmse000549 2 2 1.883 Height bmse000549 2 3 1.318 Height bmse000549 2 4 1.789 Height bmse000549 2 5 2.943 Height bmse000549 2 6 3.502 Height bmse000549 2 7 3.004 Height bmse000549 2 8 4.623 Height bmse000549 2 9 2.483 Height bmse000549 2 10 3.693 Height bmse000549 2 11 4.801 Height bmse000549 2 12 2.865 Height bmse000549 2 13 5.389 Height bmse000549 2 14 5.680 Height bmse000549 2 15 4.087 Height bmse000549 2 16 2.988 Height bmse000549 2 17 3.436 Height bmse000549 2 18 2.685 Height bmse000549 2 19 2.414 Height bmse000549 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 1 221.322 bmse000549 2 2 1 157.911 bmse000549 2 3 1 140.214 bmse000549 2 4 1 133.422 bmse000549 2 5 1 128.933 bmse000549 2 6 1 117.835 bmse000549 2 7 1 115.533 bmse000549 2 8 1 52.973 bmse000549 2 9 1 50.277 bmse000549 2 10 1 46.757 bmse000549 2 11 1 41.239 bmse000549 2 12 1 37.920 bmse000549 2 13 1 34.478 bmse000549 2 14 1 32.056 bmse000549 2 15 1 29.203 bmse000549 2 16 1 28.601 bmse000549 2 17 1 23.987 bmse000549 2 18 1 15.990 bmse000549 2 19 1 15.975 bmse000549 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 bmse000549 _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 bmse000549 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 bmse000549 3 4 $software_4 bmse000549 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000549 3 2 bmse000549 3 3 bmse000549 3 4 bmse000549 3 5 bmse000549 3 6 bmse000549 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 1 128.916 s bmse000549 3 2 1 117.834 s bmse000549 3 3 1 115.522 s bmse000549 3 4 1 52.960 s bmse000549 3 5 1 46.747 s bmse000549 3 6 1 41.231 s bmse000549 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 1 128.916 1 1 1 C5 bmse000549 3 2 1 117.834 1 1 1 C10 bmse000549 3 3 1 115.522 1 1 1 C3 bmse000549 3 4 1 52.960 1 1 1 C16 bmse000549 3 5 1 46.747 1 1 1 C14 bmse000549 3 6 1 41.231 1 1 1 C15 bmse000549 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 bmse000549 _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 bmse000549 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 bmse000549 4 4 $software_4 bmse000549 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000549 4 2 bmse000549 4 3 bmse000549 4 4 bmse000549 4 5 bmse000549 4 6 bmse000549 4 7 bmse000549 4 8 bmse000549 4 9 bmse000549 4 10 bmse000549 4 11 bmse000549 4 12 bmse000549 4 13 bmse000549 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 1 128.915 positive s bmse000549 4 2 1 117.833 positive s bmse000549 4 3 1 115.521 positive s bmse000549 4 4 1 52.959 positive s bmse000549 4 5 1 46.746 positive s bmse000549 4 6 1 41.230 positive s bmse000549 4 7 1 37.898 negative s bmse000549 4 8 1 34.462 negative s bmse000549 4 9 1 32.037 negative s bmse000549 4 10 1 29.184 negative s bmse000549 4 11 1 28.580 negative s bmse000549 4 12 1 23.969 negative s bmse000549 4 13 1 15.965 positive s bmse000549 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 1 128.915 1 1 1 C5 bmse000549 4 2 1 117.833 1 1 1 C10 bmse000549 4 3 1 115.521 1 1 1 C3 bmse000549 4 4 1 52.959 1 1 1 C16 bmse000549 4 5 1 46.746 1 1 1 C14 bmse000549 4 6 1 41.230 1 1 1 C15 bmse000549 4 7 1 37.898 1 1 1 C7 bmse000549 4 8 1 34.462 1 1 1 C9 bmse000549 4 9 1 32.037 1 1 1 C2 bmse000549 4 10 1 29.184 1 1 1 C4 bmse000549 4 11 1 28.580 1 1 1 C8 bmse000549 4 12 1 23.969 1 1 1 C6 bmse000549 4 13 1 15.965 1 1 1 C1 bmse000549 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 bmse000549 _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 bmse000549 5 2 C 13 'Full C' 21367.5213675214 bmse000549 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 bmse000549 5 3 $software_3 bmse000549 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000549 5 2 bmse000549 5 3 bmse000549 5 4 bmse000549 5 5 bmse000549 5 6 bmse000549 5 7 bmse000549 5 8 bmse000549 5 9 bmse000549 5 10 bmse000549 5 11 bmse000549 5 12 bmse000549 5 13 bmse000549 5 14 bmse000549 5 15 bmse000549 5 16 bmse000549 5 17 bmse000549 5 18 bmse000549 5 19 bmse000549 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 7.113 bmse000549 5 1 2 127.094 bmse000549 5 2 1 6.556 bmse000549 5 2 2 115.840 bmse000549 5 3 1 6.615 bmse000549 5 3 2 113.824 bmse000549 5 4 1 1.544 bmse000549 5 4 2 51.400 bmse000549 5 5 1 2.217 bmse000549 5 5 2 44.785 bmse000549 5 6 1 1.574 bmse000549 5 6 2 39.450 bmse000549 5 7 1 2.454 bmse000549 5 7 2 36.123 bmse000549 5 8 1 2.077 bmse000549 5 8 2 36.123 bmse000549 5 9 1 1.849 bmse000549 5 9 2 32.831 bmse000549 5 10 1 1.436 bmse000549 5 10 2 32.831 bmse000549 5 11 1 2.824 bmse000549 5 11 2 30.161 bmse000549 5 12 1 2.062 bmse000549 5 12 2 30.161 bmse000549 5 13 1 2.012 bmse000549 5 13 2 27.491 bmse000549 5 14 1 1.408 bmse000549 5 14 2 27.491 bmse000549 5 15 1 2.372 bmse000549 5 15 2 26.818 bmse000549 5 16 1 1.454 bmse000549 5 16 2 26.818 bmse000549 5 17 1 2.057 bmse000549 5 17 2 22.180 bmse000549 5 18 1 1.671 bmse000549 5 18 2 22.180 bmse000549 5 19 1 0.904 bmse000549 5 19 2 14.218 bmse000549 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 7.113 1 1 1 H29 ? bmse000549 5 1 2 127.094 1 1 1 C5 ? bmse000549 5 2 1 6.556 1 1 1 H38 ? bmse000549 5 2 2 115.840 1 1 1 C10 ? bmse000549 5 3 1 6.615 1 1 1 H26 ? bmse000549 5 3 2 113.824 1 1 1 C3 ? bmse000549 5 4 1 1.544 1 1 1 H41 ? bmse000549 5 4 2 51.400 1 1 1 C16 'Long range coupling with peak(s) to c8' bmse000549 5 5 1 2.217 1 1 1 H39 ? bmse000549 5 5 2 44.785 1 1 1 C14 ? bmse000549 5 6 1 1.574 1 1 1 H40 ? bmse000549 5 6 2 39.450 1 1 1 C15 ? bmse000549 5 7 1 2.454 1 1 1 H32 ? bmse000549 5 7 1 2.454 1 1 1 H33 ? bmse000549 5 7 2 36.123 1 1 1 C7 ? bmse000549 5 8 1 2.077 1 1 1 H32 ? bmse000549 5 8 1 2.077 1 1 1 H33 ? bmse000549 5 8 2 36.123 1 1 1 C7 ? bmse000549 5 9 1 1.849 1 1 1 H36 ? bmse000549 5 9 1 1.849 1 1 1 H37 ? bmse000549 5 9 2 32.831 1 1 1 C9 ? bmse000549 5 10 1 1.436 1 1 1 H36 ? bmse000549 5 10 1 1.436 1 1 1 H37 ? bmse000549 5 10 2 32.831 1 1 1 C9 ? bmse000549 5 11 1 2.824 1 1 1 H24 ? bmse000549 5 11 1 2.824 1 1 1 H25 ? bmse000549 5 11 2 30.161 1 1 1 C2 ? bmse000549 5 12 1 2.062 1 1 1 H24 ? bmse000549 5 12 1 2.062 1 1 1 H25 ? bmse000549 5 12 2 30.161 1 1 1 C2 ? bmse000549 5 13 1 2.012 1 1 1 H27 ? bmse000549 5 13 1 2.012 1 1 1 H28 ? bmse000549 5 13 2 27.491 1 1 1 C4 ? bmse000549 5 14 1 1.408 1 1 1 H27 ? bmse000549 5 14 1 1.408 1 1 1 H28 ? bmse000549 5 14 2 27.491 1 1 1 C4 ? bmse000549 5 15 1 2.372 1 1 1 H34 ? bmse000549 5 15 1 2.372 1 1 1 H35 ? bmse000549 5 15 2 26.818 1 1 1 C8 ? bmse000549 5 16 1 1.454 1 1 1 H34 ? bmse000549 5 16 1 1.454 1 1 1 H35 ? bmse000549 5 16 2 26.818 1 1 1 C8 ? bmse000549 5 17 1 2.057 1 1 1 H30 ? bmse000549 5 17 1 2.057 1 1 1 H31 ? bmse000549 5 17 2 22.180 1 1 1 C6 ? bmse000549 5 18 1 1.671 1 1 1 H30 ? bmse000549 5 18 1 1.671 1 1 1 H31 ? bmse000549 5 18 2 22.180 1 1 1 C6 ? bmse000549 5 19 1 0.904 1 1 1 H23 ? bmse000549 5 19 1 0.904 1 1 1 H22 ? bmse000549 5 19 1 0.904 1 1 1 H21 ? bmse000549 5 19 2 14.218 1 1 1 C1 ? bmse000549 5 stop_ save_