data_bmse000427 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000427 _Entry.Title phenylacetaldehyde _Entry.Version_type update _Entry.Submission_date 2008-02-05 _Entry.Accession_date 2008-02-05 _Entry.Last_release_date 2011-12-14 _Entry.Original_release_date 2008-02-05 _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/BMSE000427 _Entry.BMRB_internal_directory_name phenylacetaldehyde loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000427 2 Ian Lewis ? bmse000427 3 Mark Anderson E. bmse000427 4 John Markley L. bmse000427 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 bmse000427 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 . . 2008-02-05 2008-02-05 original BMRB 'Original spectra from MMC' bmse000427 2 . . 2008-02-28 2008-02-28 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000427 3 . . 2008-07-09 2008-07-09 update BMRB 'fixed misplaced 2D coordinates' bmse000427 4 . . 2008-10-21 2008-10-21 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000427 5 . . 2008-10-21 2008-10-21 update BMRB 'Added assembly and entity information' bmse000427 6 . . 2008-10-28 2008-10-28 update BMRB 'added image and structure file paths' bmse000427 7 . . 2008-11-03 2008-11-03 update BMRB 'Altered tag names due to dictionary update' bmse000427 8 . . 2009-07-20 2009-07-20 update BMRB 'Updated the InChI string to match PubChem' bmse000427 9 . . 2010-10-08 2010-10-08 update BMRB 'Removed empty loops for database compliance' bmse000427 10 . . 2010-11-15 2010-11-15 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000427 11 . . 2010-11-30 2010-11-30 update BMRB 'Added 2 PDB IDs to Chem_comp_db_link' bmse000427 12 . . 2011-04-04 2011-04-04 update BMRB 'Added Provenance tag to chem_comp' bmse000427 13 . . 2011-09-09 2011-09-09 update BMRB 'Brought up to date with latest Dictionary' bmse000427 14 . . 2011-09-21 2011-09-21 update BMRB 'Standardized Experiment_file data paths' bmse000427 15 . . 2011-09-21 2011-09-21 update BMRB 'Added base dir to data file path' bmse000427 16 . . 2011-12-14 2011-12-14 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000427 17 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000427 18 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000427 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000427 _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. bmse000427 1 2 T. Barrett T. ? bmse000427 1 3 D. Benson D. A. bmse000427 1 4 S. Bryant S. H. bmse000427 1 5 K. Canese K. ? bmse000427 1 6 V. Chetvenin V. ? bmse000427 1 7 D. Church D. M. bmse000427 1 8 M. DiCuccio M. ? bmse000427 1 9 R. Edgar R. ? bmse000427 1 10 S. Federhen S. ? bmse000427 1 11 L. Geer L. Y. bmse000427 1 12 W. Helmberg W. ? bmse000427 1 13 Y. Kapustin Y. ? bmse000427 1 14 D. Kenton D. L. bmse000427 1 15 O. Khovayko O. ? bmse000427 1 16 D. Lipman D. J. bmse000427 1 17 T. Madden T. L. bmse000427 1 18 D. Maglott D. R. bmse000427 1 19 J. Ostell J. ? bmse000427 1 20 K. Pruitt K. D. bmse000427 1 21 G. Schuler G. D. bmse000427 1 22 L. Schriml L. M. bmse000427 1 23 E. Sequeira E. ? bmse000427 1 24 S. Sherry S. T. bmse000427 1 25 K. Sirotkin K. ? bmse000427 1 26 A. Souvorov A. ? bmse000427 1 27 G. Starchenko G. ? bmse000427 1 28 T. Suzek T. O. bmse000427 1 29 R. Tatusov R. ? bmse000427 1 30 T. Tatusova T. A. bmse000427 1 31 L. Bagner L. ? bmse000427 1 32 E. Yaschenko E. ? bmse000427 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000427 _Assembly.ID 1 _Assembly.Name phenylacetaldehyde _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 phenylacetaldehyde 1 $phenylacetaldehyde yes native no no bmse000427 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_phenylacetaldehyde _Entity.Sf_category entity _Entity.Sf_framecode phenylacetaldehyde _Entity.Entry_ID bmse000427 _Entity.ID 1 _Entity.Name phenylacetaldehyde _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 bmse000427 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 bmse000427 _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 $phenylacetaldehyde n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000427 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 bmse000427 _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 $phenylacetaldehyde 'chemical synthesis' bmse000427 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 bmse000427 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name phenylacetaldehyde _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000427 _Chem_comp.InChI_code InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C8 H8 O' _Chem_comp.Formula_weight 120.14852 _Chem_comp.Formula_mono_iso_wt_nat 120.0575148789 _Chem_comp.Formula_mono_iso_wt_13C 128.0843535813 _Chem_comp.Formula_mono_iso_wt_15N 120.0575148789 _Chem_comp.Formula_mono_iso_wt_13C_15N 128.0843535813 _Chem_comp.Image_file_name bmse000427.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000427.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 'alpha-Toluic aldehyde' synonym bmse000427 1 'Phenylacetic aldehyde' synonym bmse000427 1 phenylacetaldehyde synonym bmse000427 1 'Acetaldehyde, phenyl- (8CI)' synonym bmse000427 1 1-Oxo-2-phenylethane synonym bmse000427 1 PHENYLACETALDEHYDE synonym bmse000427 1 Benzeneacetaldehyde synonym bmse000427 1 alpha-Tolyaldehyde synonym bmse000427 1 Oxophenylethane synonym bmse000427 1 'Phenylacetaldehyde (natural)' synonym bmse000427 1 Hyacinthin synonym bmse000427 1 benzeneacetaldehyde synonym bmse000427 1 Phenylethanal synonym bmse000427 1 Benzylcarboxaldehyde synonym bmse000427 1 Phenylacetaldehyde synonym bmse000427 1 alpha-Tolualdehyde synonym bmse000427 1 2-Phenylethanal synonym bmse000427 1 'Acetaldehyde, phenyl-' synonym bmse000427 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/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 INCHI na na bmse000427 1 InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 INCHI ALATIS 3.003 bmse000427 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 2-phenylacetaldehyde PUBCHEM_IUPAC_NAME bmse000427 1 2-phenylacetaldehyde PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000427 1 2-phenylacetaldehyde PUBCHEM_IUPAC_OPENEYE_NAME bmse000427 1 2-phenylacetaldehyde PUBCHEM_IUPAC_CAS_NAME bmse000427 1 2-phenylethanal PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000427 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)CC=O bmse000427 1 Isomeric C1=CC=C(C=C1)CC=O bmse000427 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 O9 O 3.7321 2.2500 1 bmse000427 1 C8 C 2.8660 -0.2500 2 bmse000427 1 C6 C 2.8660 0.7500 3 bmse000427 1 C4 C 2.0000 -0.7500 4 bmse000427 1 C5 C 3.7321 -0.7500 5 bmse000427 1 C2 C 2.0000 -1.7500 6 bmse000427 1 C3 C 3.7321 -1.7500 7 bmse000427 1 C1 C 2.8660 -2.2500 8 bmse000427 1 C7 C 3.7321 1.2500 9 bmse000427 1 H15 H 2.6540 1.3326 10 bmse000427 1 H16 H 2.2554 0.6423 11 bmse000427 1 H13 H 1.4631 -0.4400 12 bmse000427 1 H14 H 4.2690 -0.4400 13 bmse000427 1 H11 H 1.4631 -2.0600 14 bmse000427 1 H12 H 4.2690 -2.0600 15 bmse000427 1 H10 H 2.8660 -2.8700 16 bmse000427 1 H17 H 4.2690 0.9400 17 bmse000427 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O9 O1 BMRB bmse000427 1 C8 C2 BMRB bmse000427 1 C6 C3 BMRB bmse000427 1 C4 C4 BMRB bmse000427 1 C5 C5 BMRB bmse000427 1 C2 C6 BMRB bmse000427 1 C3 C7 BMRB bmse000427 1 C1 C8 BMRB bmse000427 1 C7 C9 BMRB bmse000427 1 H15 H10 BMRB bmse000427 1 H16 H11 BMRB bmse000427 1 H13 H12 BMRB bmse000427 1 H14 H13 BMRB bmse000427 1 H11 H14 BMRB bmse000427 1 H12 H15 BMRB bmse000427 1 H10 H16 BMRB bmse000427 1 H17 H17 BMRB bmse000427 1 O9 O9 ALATIS bmse000427 1 C8 C8 ALATIS bmse000427 1 C6 C6 ALATIS bmse000427 1 C4 C4 ALATIS bmse000427 1 C5 C5 ALATIS bmse000427 1 C2 C2 ALATIS bmse000427 1 C3 C3 ALATIS bmse000427 1 C1 C1 ALATIS bmse000427 1 C7 C7 ALATIS bmse000427 1 H15 H15 ALATIS bmse000427 1 H16 H16 ALATIS bmse000427 1 H13 H13 ALATIS bmse000427 1 H14 H14 ALATIS bmse000427 1 H11 H11 ALATIS bmse000427 1 H12 H12 ALATIS bmse000427 1 H10 H10 ALATIS bmse000427 1 H17 H17 ALATIS bmse000427 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 O9 C7 bmse000427 1 2 covalent SING C8 C6 bmse000427 1 3 covalent DOUB C8 C4 bmse000427 1 4 covalent SING C8 C5 bmse000427 1 5 covalent SING C6 C7 bmse000427 1 6 covalent SING C6 H15 bmse000427 1 7 covalent SING C6 H16 bmse000427 1 8 covalent SING C4 C2 bmse000427 1 9 covalent SING C4 H13 bmse000427 1 10 covalent DOUB C5 C3 bmse000427 1 11 covalent SING C5 H14 bmse000427 1 12 covalent DOUB C2 C1 bmse000427 1 13 covalent SING C2 H11 bmse000427 1 14 covalent SING C3 C1 bmse000427 1 15 covalent SING C3 H12 bmse000427 1 16 covalent SING C1 H10 bmse000427 1 17 covalent SING C7 H17 bmse000427 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 998 cid phenylacetaldehyde 'matching entry' bmse000427 1 no PubChem 7852975 sid phenylacetaldehyde 'matching entry' bmse000427 1 no PubChem 4868073 sid phenylacetaldehyde 'matching entry' bmse000427 1 no PubChem 37910133 sid phenylacetaldehyde 'matching entry' bmse000427 1 no PubChem 12055686 sid phenylacetaldehyde 'matching entry' bmse000427 1 no PubChem 173263 sid phenylacetaldehyde 'matching entry' bmse000427 1 no PubChem 3876 sid phenylacetaldehyde 'matching entry' bmse000427 1 no PubChem 3065 sid phenylacetaldehyde 'matching entry' bmse000427 1 no PubChem 593989 sid phenylacetaldehyde 'matching entry' bmse000427 1 no PubChem 24846766 sid phenylacetaldehyde 'matching entry' bmse000427 1 no PubChem 8143568 sid phenylacetaldehyde 'matching entry' bmse000427 1 no PubChem 10505869 sid phenylacetaldehyde 'matching entry' bmse000427 1 no 'CAS Registry' 122-78-1 'registry number' phenylacetaldehyde 'matching entry' bmse000427 1 no Sigma-Aldrich 107395_ALDRICH ? phenylacetaldehyde 'matching entry' bmse000427 1 no ChEBI CHEBI:16424 ? phenylacetaldehyde 'matching entry' bmse000427 1 no ChemIDplus 000122781 ? phenylacetaldehyde 'matching entry' bmse000427 1 no ChemSpider 13881437 ? phenylacetaldehyde 'matching entry' bmse000427 1 no EINECS 204-574-5 ? phenylacetaldehyde 'matching entry' bmse000427 1 no NMRShiftDB 10024902 ? phenylacetaldehyde 'matching entry' bmse000427 1 no 'EPA DSSTox' 1483 ? phenylacetaldehyde 'matching entry' bmse000427 1 no ZINC ZINC00895323 ? phenylacetaldehyde 'matching entry' bmse000427 1 no KEGG C00601 'compound ID' phenylacetaldehyde 'matching entry' bmse000427 1 no ChemDB 3969194 ? phenylacetaldehyde 'matching entry' bmse000427 1 no 'NIST Chemistry WebBook' 1079526415 ? phenylacetaldehyde 'matching entry' bmse000427 1 no PDB HY1 'Chemical Component' phenylacetaldehyde 'matching entry' bmse000427 1 no PDB FER 'Chemical Component' phenylacetaldehyde 'matching entry' bmse000427 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 bmse000427 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000427 _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 phenylacetaldehyde 'natural abundance' 1 $phenylacetaldehyde Solute Saturated mM Aldrich phenylacetaldehyde 107395 bmse000427 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000427 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000427 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000427 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000427 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 bmse000427 _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 bmse000427 1 temperature 298 K bmse000427 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000427 _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' bmse000427 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000427 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000427 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000427 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000427 2 Processing bmse000427 2 'Data analysis' bmse000427 2 'Peak picking' bmse000427 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000427 _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' bmse000427 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000427 3 'Peak picking' bmse000427 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000427 _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 bmse000427 _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 bmse000427 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000427 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000427 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000427 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000427 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000427 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000427 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' bmse000427 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000427 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000427 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000427 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000427 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000427 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000427 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000427 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000427 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000427 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000427 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000427 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000427 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000427 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 bmse000427 _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 bmse000427 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000427 1 stop_ save_