data_bmse000315 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000315 _Entry.Title D-Salicin _Entry.Version_type update _Entry.Submission_date 2007-12-13 _Entry.Accession_date 2007-12-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2007-12-13 _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/BMSE000315 _Entry.BMRB_internal_directory_name D_Salicin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000315 2 Ian Lewis ? bmse000315 3 Francisca Jofre ? bmse000315 4 Marie Revil ? bmse000315 5 Mark Anderson E. bmse000315 6 John Markley L. bmse000315 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 bmse000315 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000315 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 13 bmse000315 '1H chemical shifts' 13 bmse000315 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2007-12-13 2007-12-13 original BMRB 'Original spectra from MMC' bmse000315 2 2008-01-22 2007-12-13 update BMRB 'bug fix: accounted for HSQC and/or HMBC' bmse000315 3 2008-02-28 2007-12-13 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000315 4 2008-03-21 2007-12-13 update Author '13C transition lists, 1H transition lists by Francisca Jofre' bmse000315 5 2008-03-21 2007-12-13 update Author 'Assignments provided by students of Professor Catherine Bougault' bmse000315 6 2008-04-24 2007-12-13 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000315 7 2008-07-09 2007-12-13 update BMRB 'fixed misplaced 2D coordinates' bmse000315 8 2008-10-21 2007-12-13 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000315 9 2008-10-21 2007-12-13 update BMRB 'Added assembly and entity information' bmse000315 10 2008-10-28 2007-12-13 update BMRB 'added image and structure file paths' bmse000315 11 2008-11-03 2007-12-13 update BMRB 'Altered tag names due to dictionary update' bmse000315 12 2009-07-20 2007-12-13 update BMRB 'Updated the InChI string to match PubChem' bmse000315 13 2010-11-10 2007-12-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000315 14 2011-03-04 2007-12-13 update BMRB 'Fixed peak list ID issue' bmse000315 15 2011-04-04 2007-12-13 update BMRB 'Added Provenance tag to chem_comp' bmse000315 16 2011-09-09 2007-12-13 update BMRB 'Brought up to date with latest Dictionary' bmse000315 17 2011-09-21 2007-12-13 update BMRB 'Added base dir to data file path' bmse000315 18 2011-12-14 2007-12-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000315 19 2012-09-13 2007-12-13 update BMRB 'Added PubChem SID 85165117 to database loop' bmse000315 20 2012-10-17 2007-12-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000315 21 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000315 22 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000315 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000315 _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. bmse000315 1 2 T. Barrett T. ? bmse000315 1 3 D. Benson D. A. bmse000315 1 4 S. Bryant S. H. bmse000315 1 5 K. Canese K. ? bmse000315 1 6 V. Chetvenin V. ? bmse000315 1 7 D. Church D. M. bmse000315 1 8 M. DiCuccio M. ? bmse000315 1 9 R. Edgar R. ? bmse000315 1 10 S. Federhen S. ? bmse000315 1 11 L. Geer L. Y. bmse000315 1 12 W. Helmberg W. ? bmse000315 1 13 Y. Kapustin Y. ? bmse000315 1 14 D. Kenton D. L. bmse000315 1 15 O. Khovayko O. ? bmse000315 1 16 D. Lipman D. J. bmse000315 1 17 T. Madden T. L. bmse000315 1 18 D. Maglott D. R. bmse000315 1 19 J. Ostell J. ? bmse000315 1 20 K. Pruitt K. D. bmse000315 1 21 G. Schuler G. D. bmse000315 1 22 L. Schriml L. M. bmse000315 1 23 E. Sequeira E. ? bmse000315 1 24 S. Sherry S. T. bmse000315 1 25 K. Sirotkin K. ? bmse000315 1 26 A. Souvorov A. ? bmse000315 1 27 G. Starchenko G. ? bmse000315 1 28 T. Suzek T. O. bmse000315 1 29 R. Tatusov R. ? bmse000315 1 30 T. Tatusova T. A. bmse000315 1 31 L. Bagner L. ? bmse000315 1 32 E. Yaschenko E. ? bmse000315 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000315 _Assembly.ID 1 _Assembly.Name D-Salicin _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 D-Salicin 1 $D-Salicin yes native no no bmse000315 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D-Salicin _Entity.Sf_category entity _Entity.Sf_framecode D-Salicin _Entity.Entry_ID bmse000315 _Entity.ID 1 _Entity.Name D-Salicin _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 bmse000315 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 bmse000315 _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 $D-Salicin n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000315 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 bmse000315 _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 $D-Salicin 'chemical synthesis' bmse000315 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 bmse000315 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-Salicin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000315 _Chem_comp.InChI_code InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C13 H18 O7' _Chem_comp.Formula_weight 286.27782 _Chem_comp.Formula_mono_iso_wt_nat 286.1052529325 _Chem_comp.Formula_mono_iso_wt_13C 299.1488658239 _Chem_comp.Formula_mono_iso_wt_15N 286.1052529325 _Chem_comp.Formula_mono_iso_wt_13C_15N 299.1488658239 _Chem_comp.Image_file_name bmse000315.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000315.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 '2-(hydroxymethyl)phenyl beta-D-glucopyranoside' synonym bmse000315 1 Salicin synonym bmse000315 1 '2-(Hydroxymethyl)phenyl beta-D-glucopyranoside' synonym bmse000315 1 'Saligenin beta-D-glucopyranoside' synonym bmse000315 1 'Salicyl alcohol glucoside' synonym bmse000315 1 SALICIN synonym bmse000315 1 'B-D-Glucopyranoside, 2-(hydroxymethyl)phenyl' synonym bmse000315 1 salicin synonym bmse000315 1 'beta-D-Glucopyranoside, 2-(hydroxymethyl)phenyl' synonym bmse000315 1 2-(Hydroxymethyl)phenyl-beta-D-glucopyranoside synonym bmse000315 1 Saligenin-beta-D-glucopyranoside synonym bmse000315 1 2(hydroxymethyl)phenyl-beta-D-glucopyranoside synonym bmse000315 1 'alpha-Hydroxy-o-tolyl beta-D-glucopyranoside' synonym bmse000315 1 Salicine synonym bmse000315 1 SPECTRUM1502255 synonym bmse000315 1 Salicoside synonym bmse000315 1 'o-(Hydroxymethyl)phenyl beta-D-glucopyranoside' synonym bmse000315 1 'Salicin (6CI,8CI)' synonym bmse000315 1 'Benzyl alcohol, o-hydroxy-, o-glucoside' synonym bmse000315 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/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 ; INCHI na na bmse000315 1 InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 INCHI ALATIS 3.003 bmse000315 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 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol PUBCHEM_IUPAC_NAME bmse000315 1 (2R,3S,4S,5R,6S)-2-methylol-6-(2-methylolphenoxy)tetrahydropyran-3,4,5-triol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000315 1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]tetrahydropyran-3,4,5-triol PUBCHEM_IUPAC_OPENEYE_NAME bmse000315 1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]tetrahydropyran-3,4,5-triol PUBCHEM_IUPAC_CAS_NAME bmse000315 1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000315 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O bmse000315 1 isomeric C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O bmse000315 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 5.1350 0.1550 1 bmse000315 1 O19 O 6.8671 0.1550 2 bmse000315 1 O17 O 5.1350 -2.8450 3 bmse000315 1 O16 O 3.4030 -1.8450 4 bmse000315 1 O18 O 6.8671 -1.8450 5 bmse000315 1 O15 O 2.5369 -0.3450 6 bmse000315 1 O14 O 9.4651 1.6550 7 bmse000315 1 C11 C 5.1350 -1.8450 8 bmse000315 1 C10 C 4.2690 -1.3450 9 bmse000315 1 C12 C 6.0010 -1.3450 10 bmse000315 1 C9 C 4.2690 -0.3450 11 bmse000315 1 C13 C 6.0010 -0.3450 12 bmse000315 1 C6 C 3.4030 0.1550 13 bmse000315 1 C8 C 6.8671 1.1550 14 bmse000315 1 C7 C 7.7331 1.6550 15 bmse000315 1 C4 C 6.0010 1.6550 16 bmse000315 1 C3 C 7.7331 2.6550 17 bmse000315 1 C5 C 8.5991 1.1550 18 bmse000315 1 C2 C 6.0010 2.6550 19 bmse000315 1 C1 C 6.8671 3.1550 20 bmse000315 1 H31 H 5.6719 -2.1550 21 bmse000315 1 H30 H 4.2690 -1.9650 22 bmse000315 1 H32 H 6.5380 -1.0350 23 bmse000315 1 H29 H 4.2690 0.2750 24 bmse000315 1 H33 H 6.5380 -0.6550 25 bmse000315 1 H27 H 3.8015 0.6299 26 bmse000315 1 H28 H 3.0044 0.6299 27 bmse000315 1 H37 H 4.5981 -3.1550 28 bmse000315 1 H36 H 3.4030 -2.4650 29 bmse000315 1 H38 H 6.8671 -2.4650 30 bmse000315 1 H35 H 2.0000 -0.0350 31 bmse000315 1 H24 H 5.4641 1.3450 32 bmse000315 1 H23 H 8.2700 2.9650 33 bmse000315 1 H25 H 8.2006 0.6801 34 bmse000315 1 H26 H 8.9976 0.6801 35 bmse000315 1 H22 H 5.4641 2.9650 36 bmse000315 1 H21 H 6.8671 3.7750 37 bmse000315 1 H34 H 10.0021 1.3450 38 bmse000315 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 bmse000315 1 O19 O2 BMRB bmse000315 1 O17 O3 BMRB bmse000315 1 O16 O4 BMRB bmse000315 1 O18 O5 BMRB bmse000315 1 O15 O6 BMRB bmse000315 1 O14 O7 BMRB bmse000315 1 C11 C8 BMRB bmse000315 1 C10 C9 BMRB bmse000315 1 C12 C10 BMRB bmse000315 1 C9 C11 BMRB bmse000315 1 C13 C12 BMRB bmse000315 1 C6 C13 BMRB bmse000315 1 C8 C14 BMRB bmse000315 1 C7 C15 BMRB bmse000315 1 C4 C16 BMRB bmse000315 1 C3 C17 BMRB bmse000315 1 C5 C18 BMRB bmse000315 1 C2 C19 BMRB bmse000315 1 C1 C20 BMRB bmse000315 1 H31 H21 BMRB bmse000315 1 H30 H22 BMRB bmse000315 1 H32 H23 BMRB bmse000315 1 H29 H24 BMRB bmse000315 1 H33 H25 BMRB bmse000315 1 H27 H26 BMRB bmse000315 1 H28 H27 BMRB bmse000315 1 H37 H28 BMRB bmse000315 1 H36 H29 BMRB bmse000315 1 H38 H30 BMRB bmse000315 1 H35 H31 BMRB bmse000315 1 H24 H32 BMRB bmse000315 1 H23 H33 BMRB bmse000315 1 H25 H34 BMRB bmse000315 1 H26 H35 BMRB bmse000315 1 H22 H36 BMRB bmse000315 1 H21 H37 BMRB bmse000315 1 H34 H38 BMRB bmse000315 1 O20 O20 ALATIS bmse000315 1 O19 O19 ALATIS bmse000315 1 O17 O17 ALATIS bmse000315 1 O16 O16 ALATIS bmse000315 1 O18 O18 ALATIS bmse000315 1 O15 O15 ALATIS bmse000315 1 O14 O14 ALATIS bmse000315 1 C11 C11 ALATIS bmse000315 1 C10 C10 ALATIS bmse000315 1 C12 C12 ALATIS bmse000315 1 C9 C9 ALATIS bmse000315 1 C13 C13 ALATIS bmse000315 1 C6 C6 ALATIS bmse000315 1 C8 C8 ALATIS bmse000315 1 C7 C7 ALATIS bmse000315 1 C4 C4 ALATIS bmse000315 1 C3 C3 ALATIS bmse000315 1 C5 C5 ALATIS bmse000315 1 C2 C2 ALATIS bmse000315 1 C1 C1 ALATIS bmse000315 1 H31 H31 ALATIS bmse000315 1 H30 H30 ALATIS bmse000315 1 H32 H32 ALATIS bmse000315 1 H29 H29 ALATIS bmse000315 1 H33 H33 ALATIS bmse000315 1 H27 H27 ALATIS bmse000315 1 H28 H28 ALATIS bmse000315 1 H37 H37 ALATIS bmse000315 1 H36 H36 ALATIS bmse000315 1 H38 H38 ALATIS bmse000315 1 H35 H35 ALATIS bmse000315 1 H24 H24 ALATIS bmse000315 1 H23 H23 ALATIS bmse000315 1 H25 H25 ALATIS bmse000315 1 H26 H26 ALATIS bmse000315 1 H22 H22 ALATIS bmse000315 1 H21 H21 ALATIS bmse000315 1 H34 H34 ALATIS bmse000315 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 O20 C9 bmse000315 1 2 covalent SING O20 C13 bmse000315 1 3 covalent SING C13 O19 bmse000315 1 4 covalent SING O19 C8 bmse000315 1 5 covalent SING C11 O17 bmse000315 1 6 covalent SING O17 H37 bmse000315 1 7 covalent SING C10 O16 bmse000315 1 8 covalent SING O16 H36 bmse000315 1 9 covalent SING C12 O18 bmse000315 1 10 covalent SING O18 H38 bmse000315 1 11 covalent SING O15 C6 bmse000315 1 12 covalent SING O15 H35 bmse000315 1 13 covalent SING O14 C5 bmse000315 1 14 covalent SING O14 H34 bmse000315 1 15 covalent SING C11 C10 bmse000315 1 16 covalent SING C11 C12 bmse000315 1 17 covalent SING C11 H31 bmse000315 1 18 covalent SING C10 C9 bmse000315 1 19 covalent SING C10 H30 bmse000315 1 20 covalent SING C12 C13 bmse000315 1 21 covalent SING C12 H32 bmse000315 1 22 covalent SING C9 C6 bmse000315 1 23 covalent SING C9 H29 bmse000315 1 24 covalent SING C13 H33 bmse000315 1 25 covalent SING C6 H27 bmse000315 1 26 covalent SING C6 H28 bmse000315 1 27 covalent SING C8 C7 bmse000315 1 28 covalent DOUB C8 C4 bmse000315 1 29 covalent DOUB C7 C3 bmse000315 1 30 covalent SING C7 C5 bmse000315 1 31 covalent SING C4 C2 bmse000315 1 32 covalent SING C4 H24 bmse000315 1 33 covalent SING C3 C1 bmse000315 1 34 covalent SING C3 H23 bmse000315 1 35 covalent SING C5 H25 bmse000315 1 36 covalent SING C5 H26 bmse000315 1 37 covalent DOUB C2 C1 bmse000315 1 38 covalent SING C2 H22 bmse000315 1 39 covalent SING C1 H21 bmse000315 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 85165117 sid D-Salicin 'matching entry' bmse000315 1 no PubChem 439503 cid D-Salicin 'matching entry' bmse000315 1 no PubChem 24899442 sid D-Salicin 'matching entry' bmse000315 1 no PubChem 11495044 sid D-Salicin 'matching entry' bmse000315 1 no PubChem 10298351 sid D-Salicin 'matching entry' bmse000315 1 no PubChem 4628 sid D-Salicin 'matching entry' bmse000315 1 no PubChem 11374495 sid D-Salicin 'matching entry' bmse000315 1 no PubChem 11537719 sid D-Salicin 'matching entry' bmse000315 1 no PubChem 7994211 sid D-Salicin 'matching entry' bmse000315 1 no PubChem 8143994 sid D-Salicin 'matching entry' bmse000315 1 no PubChem 26754404 sid D-Salicin 'matching entry' bmse000315 1 no PubChem 14824655 sid D-Salicin 'matching entry' bmse000315 1 no PubChem 8149868 sid D-Salicin 'matching entry' bmse000315 1 no PubChem 26612361 sid D-Salicin 'matching entry' bmse000315 1 no PubChem 12153396 sid D-Salicin 'matching entry' bmse000315 1 no PubChem 151898 sid D-Salicin 'matching entry' bmse000315 1 no 'CAS Registry' 138-52-3 'registry number' D-Salicin 'matching entry' bmse000315 1 no 'CAS Registry' 30370-90-2 'registry number' D-Salicin 'matching entry' bmse000315 1 no 'Thomson Pharma' 00058867 ? D-Salicin 'matching entry' bmse000315 1 no ChemIDplus 000138523 ? D-Salicin 'matching entry' bmse000315 1 no 'Emory University Molecular Libraries Screening Center' SPECTRUM1502255 ? D-Salicin 'matching entry' bmse000315 1 no ChEBI CHEBI:17814 ? D-Salicin 'matching entry' bmse000315 1 no DiscoveryGate 439503 ? D-Salicin 'matching entry' bmse000315 1 no EINECS 205-331-6 ? D-Salicin 'matching entry' bmse000315 1 no 'CambridgeSoft Corporation' 8562 ? D-Salicin 'matching entry' bmse000315 1 no KEGG C01451 'compound ID' D-Salicin 'matching entry' bmse000315 1 no ChemBank Spectrum_001230 ? D-Salicin 'matching entry' bmse000315 1 no NCGC NCGC00142605-01 ? D-Salicin 'matching entry' bmse000315 1 no ZINC ZINC03847505 ? D-Salicin 'matching entry' bmse000315 1 no Sigma-Aldrich S0625_SIGMA ? D-Salicin 'matching entry' bmse000315 1 no 'NINDS Approved Drug Screening Program' 01502255 ? D-Salicin 'matching entry' bmse000315 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 bmse000315 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000315 _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.Entry_ID _Sample_component.Sample_ID 1 D-(-)-Salicin 'natural abundance' 1 $D-Salicin Solute 100 mM Sigma D-(-)-Salicin bmse000315 1 2 D2O ? 1 ? Solvent 100 % ? ? bmse000315 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? bmse000315 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? bmse000315 1 5 DSS ? 1 ? Reference 500 uM ? ? bmse000315 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 bmse000315 _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 7.4 pH bmse000315 1 temperature 298 K bmse000315 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000315 _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' bmse000315 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000315 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000315 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000315 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000315 2 Processing bmse000315 2 'Data analysis' bmse000315 2 'Peak picking' bmse000315 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000315 _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' bmse000315 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000315 3 'Peak picking' bmse000315 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000315 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000315 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000315 4 'Peak picking' bmse000315 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 bmse000315 _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 bmse000315 _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 bmse000315 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000315 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000315 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000315 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000315 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000315 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000315 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' bmse000315 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000315 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000315 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000315 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000315 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000315 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000315 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000315 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000315 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000315 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000315 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000315 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000315 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000315 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 bmse000315 _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 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000315 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000315 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 bmse000315 _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 bmse000315 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000315 1 3 '1D 13C' 1 $sample_1 bmse000315 1 4 '1D DEPT90' 1 $sample_1 bmse000315 1 5 '1D DEPT135' 1 $sample_1 bmse000315 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000315 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000315 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 bmse000315 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.Val_err _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 C11 C 13 75.6883 0.01 1 C8 ? bmse000315 1 2 1 1 1 C10 C 13 78.8267 0.01 1 C9 ? bmse000315 1 3 1 1 1 C12 C 13 78.3124 0.01 1 C10 ? bmse000315 1 4 1 1 1 C9 C 13 72.1118 0.01 1 C11 ? bmse000315 1 5 1 1 1 C13 C 13 103.2087 0.01 1 C12 ? bmse000315 1 6 1 1 1 C6 C 13 63.2196 0.01 1 C13 ? bmse000315 1 7 1 1 1 C8 C 13 157.2984 0.01 1 C14 ? bmse000315 1 8 1 1 1 C7 C 13 132.1114 0.01 1 C15 ? bmse000315 1 9 1 1 1 C4 C 13 118.0114 0.01 1 C16 ? bmse000315 1 10 1 1 1 C3 C 13 132.4261 0.01 3 C17 'overlap with C19' bmse000315 1 11 1 1 1 C5 C 13 61.9627 0.01 1 C18 ? bmse000315 1 12 1 1 1 C2 C 13 132.3958 0.01 3 C19 'overlap with C17' bmse000315 1 13 1 1 1 C1 C 13 126.0646 0.01 1 C20 ? bmse000315 1 14 1 1 1 H31 H 1 3.6254 0.005 1 H21 'overlap with H22 and H23' bmse000315 1 15 1 1 1 H30 H 1 3.6019 0.005 1 H22 'overlap with H21 and H23' bmse000315 1 16 1 1 1 H32 H 1 3.6099 0.005 1 H23 'overlap with H21 and H22' bmse000315 1 17 1 1 1 H29 H 1 3.5084 0.005 1 H24 ? bmse000315 1 18 1 1 1 H33 H 1 5.122 0.005 1 H25 ? bmse000315 1 19 1 1 1 H27 H 1 3.9188 0.005 2 H26 'ambiguity with H27' bmse000315 1 20 1 1 1 H28 H 1 3.7554 0.005 2 H27 'ambiguity with H26' bmse000315 1 21 1 1 1 H24 H 1 7.2152 0.005 1 H32 ? bmse000315 1 22 1 1 1 H23 H 1 7.4076 0.005 1 H33 ? bmse000315 1 23 1 1 1 H25 H 1 4.71 0.005 2 H34 ? bmse000315 1 24 1 1 1 H26 H 1 4.71 0.005 2 H35 ? bmse000315 1 25 1 1 1 H22 H 1 7.3829 0.005 1 H36 ? bmse000315 1 26 1 1 1 H21 H 1 7.1568 0.005 1 H37 ? bmse000315 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 bmse000315 _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 bmse000315 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 bmse000315 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000315 1 2 bmse000315 1 3 bmse000315 1 4 bmse000315 1 5 bmse000315 1 6 bmse000315 1 7 bmse000315 1 8 bmse000315 1 9 bmse000315 1 10 bmse000315 1 11 bmse000315 1 12 bmse000315 1 13 bmse000315 1 14 bmse000315 1 15 bmse000315 1 16 bmse000315 1 17 bmse000315 1 18 bmse000315 1 19 bmse000315 1 20 bmse000315 1 21 bmse000315 1 22 bmse000315 1 23 bmse000315 1 24 bmse000315 1 25 bmse000315 1 26 bmse000315 1 27 bmse000315 1 28 bmse000315 1 29 bmse000315 1 30 bmse000315 1 31 bmse000315 1 32 bmse000315 1 33 bmse000315 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 5.74 integration bmse000315 1 2 8.65 integration bmse000315 1 3 6.01 integration bmse000315 1 4 3.94 integration bmse000315 1 5 8.42 integration bmse000315 1 6 7.16 integration bmse000315 1 7 4.24 integration bmse000315 1 8 7.15 integration bmse000315 1 9 3.41 integration bmse000315 1 10 7.47 integration bmse000315 1 11 7.67 integration bmse000315 1 12 1 integration bmse000315 1 13 5.09 integration bmse000315 1 14 6.23 integration bmse000315 1 15 2.24 integration bmse000315 1 16 4.59 integration bmse000315 1 17 4.92 integration bmse000315 1 18 6.5 integration bmse000315 1 19 6.47 integration bmse000315 1 20 5 integration bmse000315 1 21 5.91 integration bmse000315 1 22 4.06 integration bmse000315 1 23 4.55 integration bmse000315 1 24 2.09 integration bmse000315 1 25 7.26 integration bmse000315 1 26 12.5 integration bmse000315 1 27 12.13 integration bmse000315 1 28 4.88 integration bmse000315 1 29 4.19 integration bmse000315 1 30 4.02 integration bmse000315 1 31 4.85 integration bmse000315 1 32 5.19 integration bmse000315 1 33 2.68 integration bmse000315 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 7.4153 d bmse000315 1 2 1 7.3999 m bmse000315 1 3 1 7.3829 t bmse000315 1 4 1 7.3677 t bmse000315 1 5 1 7.2234 d bmse000315 1 6 1 7.207 d bmse000315 1 7 1 7.1716 t bmse000315 1 8 1 7.1568 t bmse000315 1 9 1 7.1419 t bmse000315 1 10 1 5.1292 d bmse000315 1 11 1 5.1147 d bmse000315 1 12 1 4.7437 m bmse000315 1 13 1 4.7185 m bmse000315 1 14 1 4.7015 m bmse000315 1 15 1 4.6762 m bmse000315 1 16 1 3.9331 dd bmse000315 1 17 1 3.9291 dd bmse000315 1 18 1 3.9081 dd bmse000315 1 19 1 3.9044 dd bmse000315 1 20 1 3.7734 dd bmse000315 1 21 1 3.7622 dd bmse000315 1 22 1 3.7486 dd bmse000315 1 23 1 3.7373 dd bmse000315 1 24 1 3.6565 m bmse000315 1 25 1 3.6376 m bmse000315 1 26 1 3.6254 m bmse000315 1 27 1 3.6099 m bmse000315 1 28 1 3.6019 m bmse000315 1 29 1 3.5976 m bmse000315 1 30 1 3.5914 m bmse000315 1 31 1 3.5266 m bmse000315 1 32 1 3.5084 m bmse000315 1 33 1 3.4899 m bmse000315 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 7.4153 1 1 1 H23 ? bmse000315 1 2 1 7.3999 1 1 1 H23 'overlap doublet of H33 and triplet of H36' bmse000315 1 2 1 7.3999 1 1 1 H22 'overlap doublet of H33 and triplet of H36' bmse000315 1 3 1 7.3829 1 1 1 H22 ? bmse000315 1 4 1 7.3677 1 1 1 H22 ? bmse000315 1 5 1 7.2234 1 1 1 H24 ? bmse000315 1 6 1 7.207 1 1 1 H24 ? bmse000315 1 7 1 7.1716 1 1 1 H21 ? bmse000315 1 8 1 7.1568 1 1 1 H21 ? bmse000315 1 9 1 7.1419 1 1 1 H21 ? bmse000315 1 10 1 5.1292 1 1 1 H33 ? bmse000315 1 11 1 5.1147 1 1 1 H33 ? bmse000315 1 12 1 4.7437 1 1 1 H25 'strong coupling and degeneracy H34,H35' bmse000315 1 12 1 4.7437 1 1 1 H26 'strong coupling and degeneracy H34,H35' bmse000315 1 13 1 4.7185 1 1 1 H25 'strong coupling and degeneracy H34,H35' bmse000315 1 13 1 4.7185 1 1 1 H26 'strong coupling and degeneracy H34,H35' bmse000315 1 14 1 4.7015 1 1 1 H25 'strong coupling and degeneracy H34,H35' bmse000315 1 14 1 4.7015 1 1 1 H26 'strong coupling and degeneracy H34,H35' bmse000315 1 15 1 4.6762 1 1 1 H25 'strong coupling and degeneracy H34,H35' bmse000315 1 15 1 4.6762 1 1 1 H26 'strong coupling and degeneracy H34,H35' bmse000315 1 16 1 3.9331 1 1 1 H27 ? bmse000315 1 16 1 3.9331 1 1 1 H28 ? bmse000315 1 17 1 3.9291 1 1 1 H27 ? bmse000315 1 17 1 3.9291 1 1 1 H28 ? bmse000315 1 18 1 3.9081 1 1 1 H27 ? bmse000315 1 18 1 3.9081 1 1 1 H28 ? bmse000315 1 19 1 3.9044 1 1 1 H27 ? bmse000315 1 19 1 3.9044 1 1 1 H28 ? bmse000315 1 20 1 3.7734 1 1 1 H27 ? bmse000315 1 20 1 3.7734 1 1 1 H28 ? bmse000315 1 21 1 3.7622 1 1 1 H27 ? bmse000315 1 21 1 3.7622 1 1 1 H28 ? bmse000315 1 22 1 3.7486 1 1 1 H27 ? bmse000315 1 22 1 3.7486 1 1 1 H28 ? bmse000315 1 23 1 3.7373 1 1 1 H27 ? bmse000315 1 23 1 3.7373 1 1 1 H28 ? bmse000315 1 24 1 3.6565 1 1 1 H31 'overlap 21,22,23 and strong coupling' bmse000315 1 24 1 3.6565 1 1 1 H30 'overlap 21,22,23 and strong coupling' bmse000315 1 24 1 3.6565 1 1 1 H32 'overlap 21,22,23 and strong coupling' bmse000315 1 25 1 3.6376 1 1 1 H31 'overlap 21,22,23 and strong coupling' bmse000315 1 25 1 3.6376 1 1 1 H30 'overlap 21,22,23 and strong coupling' bmse000315 1 25 1 3.6376 1 1 1 H32 'overlap 21,22,23 and strong coupling' bmse000315 1 26 1 3.6254 1 1 1 H31 'overlap 21,22,23 and strong coupling' bmse000315 1 26 1 3.6254 1 1 1 H30 'overlap 21,22,23 and strong coupling' bmse000315 1 26 1 3.6254 1 1 1 H32 'overlap 21,22,23 and strong coupling' bmse000315 1 27 1 3.6099 1 1 1 H31 'overlap 21,22,23 and strong coupling' bmse000315 1 27 1 3.6099 1 1 1 H30 'overlap 21,22,23 and strong coupling' bmse000315 1 27 1 3.6099 1 1 1 H32 'overlap 21,22,23 and strong coupling' bmse000315 1 28 1 3.6019 1 1 1 H31 'overlap 21,22,23 and strong coupling' bmse000315 1 28 1 3.6019 1 1 1 H30 'overlap 21,22,23 and strong coupling' bmse000315 1 28 1 3.6019 1 1 1 H32 'overlap 21,22,23 and strong coupling' bmse000315 1 29 1 3.5976 1 1 1 H31 'overlap 21,22,23 and strong coupling' bmse000315 1 29 1 3.5976 1 1 1 H30 'overlap 21,22,23 and strong coupling' bmse000315 1 29 1 3.5976 1 1 1 H32 'overlap 21,22,23 and strong coupling' bmse000315 1 30 1 3.5914 1 1 1 H31 'overlap 21,22,23 and strong coupling' bmse000315 1 30 1 3.5914 1 1 1 H30 'overlap 21,22,23 and strong coupling' bmse000315 1 30 1 3.5914 1 1 1 H32 'overlap 21,22,23 and strong coupling' bmse000315 1 31 1 3.5266 1 1 1 H29 ? bmse000315 1 32 1 3.5084 1 1 1 H29 ? bmse000315 1 33 1 3.4899 1 1 1 H29 ? bmse000315 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000315 1 2 bmse000315 1 3 bmse000315 1 4 bmse000315 1 5 bmse000315 1 6 bmse000315 1 7 bmse000315 1 8 bmse000315 1 9 bmse000315 1 10 bmse000315 1 11 bmse000315 1 12 bmse000315 1 13 bmse000315 1 14 bmse000315 1 15 bmse000315 1 16 bmse000315 1 17 bmse000315 1 18 bmse000315 1 19 bmse000315 1 20 bmse000315 1 21 bmse000315 1 22 bmse000315 1 23 bmse000315 1 24 bmse000315 1 25 bmse000315 1 26 bmse000315 1 27 bmse000315 1 28 bmse000315 1 29 bmse000315 1 30 bmse000315 1 31 bmse000315 1 32 bmse000315 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 46.082 Height bmse000315 1 2 68.958 Height bmse000315 1 3 48.108 Height bmse000315 1 4 31.823 Height bmse000315 1 5 66.560 Height bmse000315 1 6 57.262 Height bmse000315 1 7 34.186 Height bmse000315 1 8 57.356 Height bmse000315 1 9 27.628 Height bmse000315 1 10 59.112 Height bmse000315 1 11 61.325 Height bmse000315 1 12 8.129 Height bmse000315 1 13 41.264 Height bmse000315 1 14 49.737 Height bmse000315 1 15 18.307 Height bmse000315 1 16 37.190 Height bmse000315 1 17 40.179 Height bmse000315 1 18 51.642 Height bmse000315 1 19 52.579 Height bmse000315 1 20 39.925 Height bmse000315 1 21 47.840 Height bmse000315 1 22 32.884 Height bmse000315 1 23 37.242 Height bmse000315 1 24 17.031 Height bmse000315 1 25 58.806 Height bmse000315 1 26 100.336 Height bmse000315 1 27 98.559 Height bmse000315 1 28 38.565 Height bmse000315 1 29 32.913 Height bmse000315 1 30 38.695 Height bmse000315 1 31 41.607 Height bmse000315 1 32 21.110 Height bmse000315 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 7.416 bmse000315 1 2 1 7.401 bmse000315 1 3 1 7.383 bmse000315 1 4 1 7.368 bmse000315 1 5 1 7.224 bmse000315 1 6 1 7.207 bmse000315 1 7 1 7.172 bmse000315 1 8 1 7.157 bmse000315 1 9 1 7.142 bmse000315 1 10 1 5.129 bmse000315 1 11 1 5.115 bmse000315 1 12 1 4.744 bmse000315 1 13 1 4.718 bmse000315 1 14 1 4.701 bmse000315 1 15 1 4.677 bmse000315 1 16 1 3.933 bmse000315 1 17 1 3.929 bmse000315 1 18 1 3.908 bmse000315 1 19 1 3.904 bmse000315 1 20 1 3.774 bmse000315 1 21 1 3.763 bmse000315 1 22 1 3.749 bmse000315 1 23 1 3.737 bmse000315 1 24 1 3.656 bmse000315 1 25 1 3.637 bmse000315 1 26 1 3.626 bmse000315 1 27 1 3.610 bmse000315 1 28 1 3.601 bmse000315 1 29 1 3.591 bmse000315 1 30 1 3.526 bmse000315 1 31 1 3.509 bmse000315 1 32 1 3.490 bmse000315 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 bmse000315 _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 bmse000315 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 bmse000315 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000315 2 2 bmse000315 2 3 bmse000315 2 4 bmse000315 2 5 bmse000315 2 6 bmse000315 2 7 bmse000315 2 8 bmse000315 2 9 bmse000315 2 10 bmse000315 2 11 bmse000315 2 12 bmse000315 2 13 bmse000315 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 1 157.2984 s bmse000315 2 2 1 132.4261 s bmse000315 2 3 1 132.3958 s bmse000315 2 4 1 132.1114 s bmse000315 2 5 1 126.0646 s bmse000315 2 6 1 118.0114 s bmse000315 2 7 1 103.2087 s bmse000315 2 8 1 78.8267 s bmse000315 2 9 1 78.3124 s bmse000315 2 10 1 75.6883 s bmse000315 2 11 1 72.1118 s bmse000315 2 12 1 63.2196 s bmse000315 2 13 1 61.9627 s bmse000315 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 157.2984 1 1 1 C8 ? bmse000315 2 2 1 132.4261 1 1 1 C3 'ambiguity with C19 due to overlap' bmse000315 2 3 1 132.3958 1 1 1 C2 'ambiguity with C17 due to overlap' bmse000315 2 4 1 132.1114 1 1 1 C7 ? bmse000315 2 5 1 126.0646 1 1 1 C1 ? bmse000315 2 6 1 118.0114 1 1 1 C4 ? bmse000315 2 7 1 103.2087 1 1 1 C13 ? bmse000315 2 8 1 78.8267 1 1 1 C10 ? bmse000315 2 9 1 78.3124 1 1 1 C12 ? bmse000315 2 10 1 75.6883 1 1 1 C11 ? bmse000315 2 11 1 72.1118 1 1 1 C9 ? bmse000315 2 12 1 63.2196 1 1 1 C6 ? bmse000315 2 13 1 61.9627 1 1 1 C5 ? bmse000315 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000315 2 2 bmse000315 2 3 bmse000315 2 4 bmse000315 2 5 bmse000315 2 6 bmse000315 2 7 bmse000315 2 8 bmse000315 2 9 bmse000315 2 10 bmse000315 2 11 bmse000315 2 12 bmse000315 2 13 bmse000315 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 38.800 Height bmse000315 2 2 60.808 Height bmse000315 2 3 73.530 Height bmse000315 2 4 36.317 Height bmse000315 2 5 54.109 Height bmse000315 2 6 67.128 Height bmse000315 2 7 86.559 Height bmse000315 2 8 79.337 Height bmse000315 2 9 89.440 Height bmse000315 2 10 95.813 Height bmse000315 2 11 89.361 Height bmse000315 2 12 66.771 Height bmse000315 2 13 88.799 Height bmse000315 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 1 157.312 bmse000315 2 2 1 132.443 bmse000315 2 3 1 132.407 bmse000315 2 4 1 132.119 bmse000315 2 5 1 126.079 bmse000315 2 6 1 118.027 bmse000315 2 7 1 103.222 bmse000315 2 8 1 78.845 bmse000315 2 9 1 78.331 bmse000315 2 10 1 75.709 bmse000315 2 11 1 72.132 bmse000315 2 12 1 63.234 bmse000315 2 13 1 61.982 bmse000315 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 bmse000315 _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 bmse000315 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 bmse000315 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000315 3 2 bmse000315 3 3 bmse000315 3 4 bmse000315 3 5 bmse000315 3 6 bmse000315 3 7 bmse000315 3 8 bmse000315 3 9 bmse000315 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 1 132.4261 s bmse000315 3 2 1 132.3958 s bmse000315 3 3 1 126.0646 s bmse000315 3 4 1 118.0114 s bmse000315 3 5 1 103.2087 s bmse000315 3 6 1 78.8267 s bmse000315 3 7 1 78.3124 s bmse000315 3 8 1 75.6883 s bmse000315 3 9 1 72.1118 s bmse000315 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 132.4261 1 1 1 C3 'ambiguity with C19 due to overlap' bmse000315 3 2 1 132.3958 1 1 1 C2 'ambiguity with C17 due to overlap' bmse000315 3 3 1 126.0646 1 1 1 C1 ? bmse000315 3 4 1 118.0114 1 1 1 C4 ? bmse000315 3 5 1 103.2087 1 1 1 C13 ? bmse000315 3 6 1 78.8267 1 1 1 C10 ? bmse000315 3 7 1 78.3124 1 1 1 C12 ? bmse000315 3 8 1 75.6883 1 1 1 C11 ? bmse000315 3 9 1 72.1118 1 1 1 C9 ? bmse000315 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 bmse000315 _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 bmse000315 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 bmse000315 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000315 4 2 bmse000315 4 3 bmse000315 4 4 bmse000315 4 5 bmse000315 4 6 bmse000315 4 7 bmse000315 4 8 bmse000315 4 9 bmse000315 4 10 bmse000315 4 11 bmse000315 4 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 1 132.4261 s bmse000315 4 2 1 132.3958 s bmse000315 4 3 1 126.0646 s bmse000315 4 4 1 118.0114 s bmse000315 4 5 1 103.2087 s bmse000315 4 6 1 78.8267 s bmse000315 4 7 1 78.3124 s bmse000315 4 8 1 75.6883 s bmse000315 4 9 1 72.1118 s bmse000315 4 10 1 63.2196 s bmse000315 4 11 1 61.9627 s bmse000315 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 132.4261 1 1 1 C3 'ambiguity with C19 due to overlap' bmse000315 4 2 1 132.3958 1 1 1 C2 'ambiguity with C17 due to overlap' bmse000315 4 3 1 126.0646 1 1 1 C1 ? bmse000315 4 4 1 118.0114 1 1 1 C4 ? bmse000315 4 5 1 103.2087 1 1 1 C13 ? bmse000315 4 6 1 78.8267 1 1 1 C10 ? bmse000315 4 7 1 78.3124 1 1 1 C12 ? bmse000315 4 8 1 75.6883 1 1 1 C11 ? bmse000315 4 9 1 72.1118 1 1 1 C9 ? bmse000315 4 10 1 63.2196 1 1 1 C6 ? bmse000315 4 11 1 61.9627 1 1 1 C5 ? bmse000315 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 bmse000315 _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 bmse000315 5 2 C 13 'Full C' 22434.0998317442 bmse000315 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 bmse000315 5 3 $software_3 bmse000315 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000315 5 2 bmse000315 5 3 bmse000315 5 4 bmse000315 5 5 bmse000315 5 6 bmse000315 5 7 bmse000315 5 8 bmse000315 5 9 bmse000315 5 10 bmse000315 5 11 bmse000315 5 12 bmse000315 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 7.4076 bmse000315 5 1 2 132.4261 bmse000315 5 2 1 7.3829 bmse000315 5 2 2 132.3958 bmse000315 5 3 1 7.2152 bmse000315 5 3 2 118.0114 bmse000315 5 4 1 7.1568 bmse000315 5 4 2 126.0646 bmse000315 5 5 1 5.122 bmse000315 5 5 2 103.2087 bmse000315 5 6 1 4.71 bmse000315 5 6 2 61.9627 bmse000315 5 7 1 3.9188 bmse000315 5 7 2 63.2196 bmse000315 5 8 1 3.7554 bmse000315 5 8 2 63.2196 bmse000315 5 9 1 3.6254 bmse000315 5 9 2 75.6883 bmse000315 5 10 1 3.6019 bmse000315 5 10 2 78.8267 bmse000315 5 11 1 3.6099 bmse000315 5 11 2 78.3124 bmse000315 5 12 1 3.5084 bmse000315 5 12 2 72.1118 bmse000315 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 7.4076 1 1 1 H23 ? bmse000315 5 1 2 132.4261 1 1 1 C3 'ambiguity with C19' bmse000315 5 2 1 7.3829 1 1 1 H22 ? bmse000315 5 2 2 132.3958 1 1 1 C2 'ambiguity with C17' bmse000315 5 3 1 7.2152 1 1 1 H24 ? bmse000315 5 3 2 118.0114 1 1 1 C4 ? bmse000315 5 4 1 7.1568 1 1 1 H21 ? bmse000315 5 4 2 126.0646 1 1 1 C1 ? bmse000315 5 5 1 5.122 1 1 1 H33 ? bmse000315 5 5 2 103.2087 1 1 1 C13 ? bmse000315 5 6 1 4.71 1 1 1 H25 ? bmse000315 5 6 1 4.71 1 1 1 H26 ? bmse000315 5 6 2 61.9627 1 1 1 C5 ? bmse000315 5 7 1 3.9188 1 1 1 H27 'ambiguity with H27' bmse000315 5 7 2 63.2196 1 1 1 C6 ? bmse000315 5 8 1 3.7554 1 1 1 H28 'ambiguity with H26' bmse000315 5 8 2 63.2196 1 1 1 C6 ? bmse000315 5 9 1 3.6254 1 1 1 H31 ? bmse000315 5 9 2 75.6883 1 1 1 C11 ? bmse000315 5 10 1 3.6019 1 1 1 H30 'quasi-degeneracy of H22 and H23' bmse000315 5 10 2 78.8267 1 1 1 C10 ? bmse000315 5 11 1 3.6099 1 1 1 H32 'quasi-degeneracy of H22 and H23' bmse000315 5 11 2 78.3124 1 1 1 C12 ? bmse000315 5 12 1 3.5084 1 1 1 H29 ? bmse000315 5 12 2 72.1118 1 1 1 C4 ? bmse000315 5 stop_ save_