data_bmse000523 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000523 _Entry.Title eucalyptol _Entry.Version_type update _Entry.Submission_date 2008-09-24 _Entry.Accession_date 2008-09-24 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-09-24 _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/BMSE000523 _Entry.BMRB_internal_directory_name eucalyptol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000523 2 Mark Anderson E. bmse000523 3 John Markley L. bmse000523 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 bmse000523 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000523 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000523 '1H chemical shifts' 18 bmse000523 '1H chemical shifts' 18 bmse000523 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-09-24 2008-09-24 original BMRB 'Original spectra from MMC' bmse000523 2 2008-10-21 2008-09-24 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000523 3 2008-10-21 2008-09-24 update BMRB 'Added assembly and entity information' bmse000523 4 2008-10-28 2008-09-24 update BMRB 'added image and structure file paths' bmse000523 5 2008-11-03 2008-09-24 update BMRB 'Altered tag names due to dictionary update' bmse000523 6 2008-12-23 2008-09-24 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000523 7 2009-06-05 2008-09-24 update Author 'Updated data with new 13C reference' bmse000523 8 2009-06-18 2008-09-24 update Author 'removed previous assignments,' bmse000523 9 2009-06-18 2008-09-24 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000523 10 2009-07-20 2008-09-24 update BMRB 'Updated the InChI string to match PubChem' bmse000523 11 2010-02-18 2008-09-24 update Author 'updated peak lists and data because of new referencing' bmse000523 12 2010-11-11 2008-09-24 update BMRB 'Reset sweep widths to those found in parameter files' bmse000523 13 2010-11-11 2008-09-24 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000523 14 2010-11-30 2008-09-24 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000523 15 2011-03-04 2008-09-24 update BMRB 'Fixed peak list ID issue' bmse000523 16 2011-04-04 2008-09-24 update BMRB 'Added Provenance tag to chem_comp' bmse000523 17 2011-04-11 2008-09-24 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000523 18 2011-09-09 2008-09-24 update BMRB 'Brought up to date with latest Dictionary' bmse000523 19 2011-09-21 2008-09-24 update BMRB 'Standardized Experiment_file data paths' bmse000523 20 2011-09-21 2008-09-24 update BMRB 'Added base dir to data file path' bmse000523 21 2011-12-14 2008-09-24 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000523 22 2012-09-13 2008-09-24 update BMRB 'Added PubChem SID 85165304 to database loop' bmse000523 23 2012-10-17 2008-09-24 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000523 24 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000523 25 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000523 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000523 _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. bmse000523 1 2 T. Barrett T. ? bmse000523 1 3 D. Benson D. A. bmse000523 1 4 S. Bryant S. H. bmse000523 1 5 K. Canese K. ? bmse000523 1 6 V. Chetvenin V. ? bmse000523 1 7 D. Church D. M. bmse000523 1 8 M. DiCuccio M. ? bmse000523 1 9 R. Edgar R. ? bmse000523 1 10 S. Federhen S. ? bmse000523 1 11 L. Geer L. Y. bmse000523 1 12 W. Helmberg W. ? bmse000523 1 13 Y. Kapustin Y. ? bmse000523 1 14 D. Kenton D. L. bmse000523 1 15 O. Khovayko O. ? bmse000523 1 16 D. Lipman D. J. bmse000523 1 17 T. Madden T. L. bmse000523 1 18 D. Maglott D. R. bmse000523 1 19 J. Ostell J. ? bmse000523 1 20 K. Pruitt K. D. bmse000523 1 21 G. Schuler G. D. bmse000523 1 22 L. Schriml L. M. bmse000523 1 23 E. Sequeira E. ? bmse000523 1 24 S. Sherry S. T. bmse000523 1 25 K. Sirotkin K. ? bmse000523 1 26 A. Souvorov A. ? bmse000523 1 27 G. Starchenko G. ? bmse000523 1 28 T. Suzek T. O. bmse000523 1 29 R. Tatusov R. ? bmse000523 1 30 T. Tatusova T. A. bmse000523 1 31 L. Bagner L. ? bmse000523 1 32 E. Yaschenko E. ? bmse000523 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000523 _Assembly.ID 1 _Assembly.Name eucalyptol _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 eucalyptol 1 $eucalyptol yes native no no bmse000523 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_eucalyptol _Entity.Sf_category entity _Entity.Sf_framecode eucalyptol _Entity.Entry_ID bmse000523 _Entity.ID 1 _Entity.Name eucalyptol _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 bmse000523 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 bmse000523 _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 $eucalyptol n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000523 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 bmse000523 _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 $eucalyptol 'chemical synthesis' bmse000523 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 bmse000523 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name eucalyptol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000523 _Chem_comp.InChI_code InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+ _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H18 O' _Chem_comp.Formula_weight 154.24932 _Chem_comp.Formula_mono_iso_wt_nat 154.1357651999 _Chem_comp.Formula_mono_iso_wt_13C 164.1693135779 _Chem_comp.Formula_mono_iso_wt_15N 154.1357651999 _Chem_comp.Formula_mono_iso_wt_13C_15N 164.1693135779 _Chem_comp.Image_file_name bmse000523.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000523.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 eucalyptol synonym bmse000523 1 'Zedoary oil' synonym bmse000523 1 Cineole synonym bmse000523 1 1,8-epoxy-p-menthane synonym bmse000523 1 'p-Menthane, 1,8-epoxy-' synonym bmse000523 1 '2-Oxabicyclo[2.2.2]octane, 1,3,3-trimethyl-' synonym bmse000523 1 Eucalyptol synonym bmse000523 1 'Eukalyptol [Czech]' synonym bmse000523 1 Cajeputol synonym bmse000523 1 Eucapur synonym bmse000523 1 Terpan synonym bmse000523 1 1,8-cineole synonym bmse000523 1 1,8-oxido-p-menthane synonym bmse000523 1 1,8-Epoxy-p-menthane synonym bmse000523 1 1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octane synonym bmse000523 1 'Cineole (VAN)' synonym bmse000523 1 CINEOLE synonym bmse000523 1 p-Cineole synonym bmse000523 1 Eucalyptole synonym bmse000523 1 1,8-Cineol synonym bmse000523 1 Cucalyptol synonym bmse000523 1 CINEOL synonym bmse000523 1 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane synonym bmse000523 1 cajeputol synonym bmse000523 1 2-Oxa-1,3,3-trimethylbicyclo(2.2.2)octane synonym bmse000523 1 Zineol synonym bmse000523 1 1,8-Cineole synonym bmse000523 1 1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE synonym bmse000523 1 cineole synonym bmse000523 1 '2-Oxabicyclo(2.2.2)octane, 1,3,3-trimethyl-' synonym bmse000523 1 'Eucalyptol (natural)' synonym bmse000523 1 1,8-Oxido-p-menthane synonym bmse000523 1 1,3,3-Trimethyl-2-oxabicyclo(2.2.2)octane synonym bmse000523 1 1,8-CINEOLE synonym bmse000523 1 2-Oxa-1,3,3-trimethylbicyclo[2.2.2]octane synonym bmse000523 1 4,7,7-trimethyl-8-oxabicyclo[2.2.2]octane synonym bmse000523 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/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3 INCHI na na bmse000523 1 InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+ INCHI ALATIS 3.003 bmse000523 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 4,7,7-trimethyl-8-oxabicyclo[2.2.2]octane PUBCHEM_IUPAC_NAME bmse000523 1 4,7,7-trimethyl-8-oxabicyclo[2.2.2]octane PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000523 1 4,7,7-trimethyl-8-oxabicyclo[2.2.2]octane PUBCHEM_IUPAC_OPENEYE_NAME bmse000523 1 4,7,7-trimethyl-8-oxabicyclo[2.2.2]octane PUBCHEM_IUPAC_CAS_NAME bmse000523 1 4,7,7-trimethyl-8-oxabicyclo[2.2.2]octane PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000523 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1(C2CCC(O1)(CC2)C)C bmse000523 1 isomeric CC1(C2CCC(O1)(CC2)C)C bmse000523 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 O11 O 3.2543 0.6743 1 bmse000523 1 C8 C 4.4909 -0.1743 2 bmse000523 1 C10 C 4.2321 -1.1403 3 bmse000523 1 C9 C 4.1203 1.1743 4 bmse000523 1 C4 C 2.0000 -1.2742 5 bmse000523 1 C5 C 6.3228 -0.9331 6 bmse000523 1 C6 C 2.5000 -2.1403 7 bmse000523 1 C7 C 6.0640 -1.8991 8 bmse000523 1 C3 C 3.9732 -2.1062 9 bmse000523 1 C1 C 4.8274 1.8814 10 bmse000523 1 C2 C 3.8615 2.1403 11 bmse000523 1 H29 H 4.4980 -0.7943 12 bmse000523 1 H21 H 1.7294 -0.7164 13 bmse000523 1 H22 H 1.4523 -1.5647 14 bmse000523 1 H23 H 6.9141 -1.1196 15 bmse000523 1 H24 H 6.5349 -0.3505 16 bmse000523 1 H25 H 1.9631 -2.4503 17 bmse000523 1 H26 H 2.8100 -2.6772 18 bmse000523 1 H27 H 5.8520 -2.4817 19 bmse000523 1 H28 H 6.6553 -2.0855 20 bmse000523 1 H20 H 3.3744 -1.9457 21 bmse000523 1 H18 H 3.8128 -2.7051 22 bmse000523 1 H19 H 4.5721 -2.2666 23 bmse000523 1 H13 H 5.2658 1.4430 24 bmse000523 1 H14 H 5.2658 2.3198 25 bmse000523 1 H12 H 4.3890 2.3198 26 bmse000523 1 H15 H 4.4603 2.3007 27 bmse000523 1 H17 H 3.7010 2.7391 28 bmse000523 1 H16 H 3.2626 1.9798 29 bmse000523 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O11 O1 BMRB bmse000523 1 C8 C2 BMRB bmse000523 1 C10 C3 BMRB bmse000523 1 C9 C4 BMRB bmse000523 1 C4 C5 BMRB bmse000523 1 C5 C6 BMRB bmse000523 1 C6 C7 BMRB bmse000523 1 C7 C8 BMRB bmse000523 1 C3 C9 BMRB bmse000523 1 C1 C10 BMRB bmse000523 1 C2 C11 BMRB bmse000523 1 H29 H12 BMRB bmse000523 1 H21 H13 BMRB bmse000523 1 H22 H14 BMRB bmse000523 1 H23 H15 BMRB bmse000523 1 H24 H16 BMRB bmse000523 1 H25 H17 BMRB bmse000523 1 H26 H18 BMRB bmse000523 1 H27 H19 BMRB bmse000523 1 H28 H20 BMRB bmse000523 1 H20 H21 BMRB bmse000523 1 H18 H22 BMRB bmse000523 1 H19 H23 BMRB bmse000523 1 H13 H24 BMRB bmse000523 1 H14 H25 BMRB bmse000523 1 H12 H26 BMRB bmse000523 1 H15 H27 BMRB bmse000523 1 H17 H28 BMRB bmse000523 1 H16 H29 BMRB bmse000523 1 O11 O11 ALATIS bmse000523 1 C8 C8 ALATIS bmse000523 1 C10 C10 ALATIS bmse000523 1 C9 C9 ALATIS bmse000523 1 C4 C4 ALATIS bmse000523 1 C5 C5 ALATIS bmse000523 1 C6 C6 ALATIS bmse000523 1 C7 C7 ALATIS bmse000523 1 C3 C3 ALATIS bmse000523 1 C1 C1 ALATIS bmse000523 1 C2 C2 ALATIS bmse000523 1 H29 H29 ALATIS bmse000523 1 H21 H21 ALATIS bmse000523 1 H22 H22 ALATIS bmse000523 1 H23 H23 ALATIS bmse000523 1 H24 H24 ALATIS bmse000523 1 H25 H25 ALATIS bmse000523 1 H26 H26 ALATIS bmse000523 1 H27 H27 ALATIS bmse000523 1 H28 H28 ALATIS bmse000523 1 H20 H20 ALATIS bmse000523 1 H18 H18 ALATIS bmse000523 1 H19 H19 ALATIS bmse000523 1 H13 H13 ALATIS bmse000523 1 H14 H14 ALATIS bmse000523 1 H12 H12 ALATIS bmse000523 1 H15 H15 ALATIS bmse000523 1 H17 H17 ALATIS bmse000523 1 H16 H16 ALATIS bmse000523 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 O11 C10 bmse000523 1 2 covalent SING O11 C9 bmse000523 1 3 covalent SING C8 C9 bmse000523 1 4 covalent SING C8 C4 bmse000523 1 5 covalent SING C8 C5 bmse000523 1 6 covalent SING C8 H29 bmse000523 1 7 covalent SING C10 C6 bmse000523 1 8 covalent SING C10 C7 bmse000523 1 9 covalent SING C10 C3 bmse000523 1 10 covalent SING C9 C1 bmse000523 1 11 covalent SING C9 C2 bmse000523 1 12 covalent SING C4 C6 bmse000523 1 13 covalent SING C4 H21 bmse000523 1 14 covalent SING C4 H22 bmse000523 1 15 covalent SING C5 C7 bmse000523 1 16 covalent SING C5 H23 bmse000523 1 17 covalent SING C5 H24 bmse000523 1 18 covalent SING C6 H25 bmse000523 1 19 covalent SING C6 H26 bmse000523 1 20 covalent SING C7 H27 bmse000523 1 21 covalent SING C7 H28 bmse000523 1 22 covalent SING C3 H20 bmse000523 1 23 covalent SING C3 H18 bmse000523 1 24 covalent SING C3 H19 bmse000523 1 25 covalent SING C1 H13 bmse000523 1 26 covalent SING C1 H14 bmse000523 1 27 covalent SING C1 H12 bmse000523 1 28 covalent SING C2 H15 bmse000523 1 29 covalent SING C2 H17 bmse000523 1 30 covalent SING C2 H16 bmse000523 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 85165304 sid eucalyptol 'matching entry' bmse000523 1 no PubChem 2758 cid eucalyptol 'matching entry' bmse000523 1 no PubChem 37913855 sid eucalyptol 'matching entry' bmse000523 1 no PubChem 588127 sid eucalyptol 'matching entry' bmse000523 1 no PubChem 72164 sid eucalyptol 'matching entry' bmse000523 1 no PubChem 47206063 sid eucalyptol 'matching entry' bmse000523 1 no PubChem 6898029 sid eucalyptol 'matching entry' bmse000523 1 no PubChem 10523602 sid eucalyptol 'matching entry' bmse000523 1 no PubChem 1492201 sid eucalyptol 'matching entry' bmse000523 1 no PubChem 50123334 sid eucalyptol 'matching entry' bmse000523 1 no PubChem 8149342 sid eucalyptol 'matching entry' bmse000523 1 no PubChem 12031 sid eucalyptol 'matching entry' bmse000523 1 no PubChem 47211717 sid eucalyptol 'matching entry' bmse000523 1 no PubChem 11493561 sid eucalyptol 'matching entry' bmse000523 1 no PubChem 153342 sid eucalyptol 'matching entry' bmse000523 1 no PubChem 46506161 sid eucalyptol 'matching entry' bmse000523 1 no PubChem 606058 sid eucalyptol 'matching entry' bmse000523 1 no PubChem 11533276 sid eucalyptol 'matching entry' bmse000523 1 no PubChem 17389880 sid eucalyptol 'matching entry' bmse000523 1 no PubChem 24893017 sid eucalyptol 'matching entry' bmse000523 1 no PubChem 855148 sid eucalyptol 'matching entry' bmse000523 1 no PubChem 48424406 sid eucalyptol 'matching entry' bmse000523 1 no 'CAS Registry' 8024-53-1 'registry number' eucalyptol 'matching entry' bmse000523 1 no 'CAS Registry' 8024-52-0 'registry number' eucalyptol 'matching entry' bmse000523 1 no 'CAS Registry' 10458-11-4 'registry number' eucalyptol 'matching entry' bmse000523 1 no 'CAS Registry' 470-82-6 'registry number' eucalyptol 'matching entry' bmse000523 1 no Sigma-Aldrich C80601_ALDRICH ? eucalyptol 'matching entry' bmse000523 1 no ChEBI CHEBI:27961 ? eucalyptol 'matching entry' bmse000523 1 no HSDB 991 ? eucalyptol 'matching entry' bmse000523 1 no ChemIDplus 000470826 ? eucalyptol 'matching entry' bmse000523 1 no ChemSpider 13885235 ? eucalyptol 'matching entry' bmse000523 1 no MMDB 32734.4 ? eucalyptol 'matching entry' bmse000523 1 no EINECS 207-431-5 ? eucalyptol 'matching entry' bmse000523 1 no CCRIS 3727 ? eucalyptol 'matching entry' bmse000523 1 no NMRShiftDB 10008910 ? eucalyptol 'matching entry' bmse000523 1 no NIAID 014671 ? eucalyptol 'matching entry' bmse000523 1 no DTP/NCI 6171 ? eucalyptol 'matching entry' bmse000523 1 no 'EPA DSSTox' 32769 ? eucalyptol 'matching entry' bmse000523 1 no ZINC ZINC00967566 ? eucalyptol 'matching entry' bmse000523 1 no 'NINDS Approved Drug Screening Program' 01500294 ? eucalyptol 'matching entry' bmse000523 1 no DrugBank DB03852 ? eucalyptol 'matching entry' bmse000523 1 no KEGG D04115 'compound ID' eucalyptol 'matching entry' bmse000523 1 no ChemDB 3966024 ? eucalyptol 'matching entry' bmse000523 1 no NCGC NCGC00178671-01 ? eucalyptol 'matching entry' bmse000523 1 no 'NIST Chemistry WebBook' 1151014208 ? eucalyptol 'matching entry' bmse000523 1 yes MMCD cq_06514 ? eucalyptol 'matching entry' bmse000523 1 yes MDL MFCD00167977 ? eucalyptol 'matching entry' bmse000523 1 no PDB CNL 'Chemical Component' eucalyptol 'matching entry' bmse000523 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 bmse000523 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000523 _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 eucalyptol 'natural abundance' 1 $eucalyptol Solute Saturated 1 Sigma eucalyptol n/a bmse000523 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000523 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000523 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 bmse000523 _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 bmse000523 1 temperature 298 K bmse000523 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000523 _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' bmse000523 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000523 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000523 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000523 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000523 2 Processing bmse000523 2 'Data analysis' bmse000523 2 'Peak picking' bmse000523 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000523 _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' bmse000523 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000523 3 'Peak picking' bmse000523 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000523 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000523 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000523 4 'Peak picking' bmse000523 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 bmse000523 _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 bmse000523 _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 bmse000523 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000523 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000523 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000523 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000523 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000523 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000523 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000523 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' bmse000523 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000523 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000523 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000523 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000523 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000523 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000523 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000523 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000523 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000523 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000523 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000523 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000523 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000523 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000523 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000523 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 bmse000523 _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 bmse000523 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000523 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 bmse000523 _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 bmse000523 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000523 1 3 '1D 13C' 1 $sample_1 bmse000523 1 4 '1D DEPT90' 1 $sample_1 bmse000523 1 5 '1D DEPT135' 1 $sample_1 bmse000523 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000523 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000523 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000523 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 bmse000523 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 C8 C 13 33.456 1 C2 bmse000523 1 2 1 1 1 C10 C 13 70.337 1 C3 bmse000523 1 3 1 1 1 C9 C 13 74.178 1 C4 bmse000523 1 4 1 1 1 C4 C 13 23.361 1 C5 bmse000523 1 5 1 1 1 C5 C 13 23.361 1 C6 bmse000523 1 6 1 1 1 C6 C 13 32.034 1 C7 bmse000523 1 7 1 1 1 C7 C 13 32.034 1 C8 bmse000523 1 8 1 1 1 C3 C 13 28.127 1 C9 bmse000523 1 9 1 1 1 C1 C 13 29.431 1 C10 bmse000523 1 10 1 1 1 C2 C 13 29.431 1 C11 bmse000523 1 11 1 1 1 H29 H 1 1.416 1 H12 bmse000523 1 12 1 1 1 H21 H 1 2.031 4 H13 bmse000523 1 13 1 1 1 H22 H 1 1.506 4 H14 bmse000523 1 14 1 1 1 H23 H 1 2.031 4 H15 bmse000523 1 15 1 1 1 H24 H 1 1.506 4 H16 bmse000523 1 16 1 1 1 H25 H 1 1.675 4 H17 bmse000523 1 17 1 1 1 H26 H 1 1.506 4 H18 bmse000523 1 18 1 1 1 H27 H 1 1.675 4 H19 bmse000523 1 19 1 1 1 H28 H 1 1.506 4 H20 bmse000523 1 20 1 1 1 H20 H 1 1.061 1 H21 bmse000523 1 21 1 1 1 H18 H 1 1.061 1 H22 bmse000523 1 22 1 1 1 H19 H 1 1.061 1 H23 bmse000523 1 23 1 1 1 H13 H 1 1.249 1 H24 bmse000523 1 24 1 1 1 H14 H 1 1.249 1 H25 bmse000523 1 25 1 1 1 H12 H 1 1.249 1 H26 bmse000523 1 26 1 1 1 H15 H 1 1.249 1 H27 bmse000523 1 27 1 1 1 H17 H 1 1.249 1 H28 bmse000523 1 28 1 1 1 H16 H 1 1.249 1 H29 bmse000523 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 12 bmse000523 1 1 13 bmse000523 1 1 14 bmse000523 1 1 15 bmse000523 1 2 16 bmse000523 1 2 17 bmse000523 1 2 18 bmse000523 1 2 19 bmse000523 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 bmse000523 _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 bmse000523 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 bmse000523 1 4 $software_4 bmse000523 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000523 1 2 bmse000523 1 3 bmse000523 1 4 bmse000523 1 5 bmse000523 1 6 bmse000523 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 2 integration bmse000523 1 2 2 integration bmse000523 1 3 4 integration bmse000523 1 4 1 integration bmse000523 1 5 6 integration bmse000523 1 6 3 integration bmse000523 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 2.023 t bmse000523 1 2 1 1.667 t bmse000523 1 3 1 1.498 m bmse000523 1 4 1 1.408 s bmse000523 1 5 1 1.241 s bmse000523 1 6 1 1.053 s bmse000523 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 2.023 1 1 1 H21 bmse000523 1 1 1 2.023 1 1 1 H22 bmse000523 1 1 1 2.023 1 1 1 H23 bmse000523 1 1 1 2.023 1 1 1 H24 bmse000523 1 2 1 1.667 1 1 1 H25 bmse000523 1 2 1 1.667 1 1 1 H26 bmse000523 1 2 1 1.667 1 1 1 H27 bmse000523 1 2 1 1.667 1 1 1 H28 bmse000523 1 3 1 1.498 1 1 1 H21 bmse000523 1 3 1 1.498 1 1 1 H22 bmse000523 1 3 1 1.498 1 1 1 H23 bmse000523 1 3 1 1.498 1 1 1 H24 bmse000523 1 3 1 1.498 1 1 1 H25 bmse000523 1 3 1 1.498 1 1 1 H26 bmse000523 1 3 1 1.498 1 1 1 H27 bmse000523 1 3 1 1.498 1 1 1 H28 bmse000523 1 4 1 1.408 1 1 1 H29 bmse000523 1 5 1 1.241 1 1 1 H13 bmse000523 1 5 1 1.241 1 1 1 H14 bmse000523 1 5 1 1.241 1 1 1 H12 bmse000523 1 5 1 1.241 1 1 1 H15 bmse000523 1 5 1 1.241 1 1 1 H17 bmse000523 1 5 1 1.241 1 1 1 H16 bmse000523 1 6 1 1.053 1 1 1 H20 bmse000523 1 6 1 1.053 1 1 1 H18 bmse000523 1 6 1 1.053 1 1 1 H19 bmse000523 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000523 1 2 bmse000523 1 3 bmse000523 1 4 bmse000523 1 5 bmse000523 1 6 bmse000523 1 7 bmse000523 1 8 bmse000523 1 9 bmse000523 1 10 bmse000523 1 11 bmse000523 1 12 bmse000523 1 13 bmse000523 1 14 bmse000523 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 3.668 Height bmse000523 1 2 3.421 Height bmse000523 1 3 7.403 Height bmse000523 1 4 3.829 Height bmse000523 1 5 3.890 Height bmse000523 1 6 6.121 Height bmse000523 1 7 7.509 Height bmse000523 1 8 5.517 Height bmse000523 1 9 3.312 Height bmse000523 1 10 19.961 Height bmse000523 1 11 18.561 Height bmse000523 1 12 5.262 Height bmse000523 1 13 101.277 Height bmse000523 1 14 52.002 Height bmse000523 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 2.046 bmse000523 1 2 1 2.039 bmse000523 1 3 1 2.022 bmse000523 1 4 1 2.006 bmse000523 1 5 1 2.000 bmse000523 1 6 1 1.682 bmse000523 1 7 1 1.667 bmse000523 1 8 1 1.645 bmse000523 1 9 1 1.527 bmse000523 1 10 1 1.504 bmse000523 1 11 1 1.488 bmse000523 1 12 1 1.409 bmse000523 1 13 1 1.240 bmse000523 1 14 1 1.053 bmse000523 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 bmse000523 _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 bmse000523 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 bmse000523 2 4 $software_4 bmse000523 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000523 2 2 bmse000523 2 3 bmse000523 2 4 bmse000523 2 5 bmse000523 2 6 bmse000523 2 7 bmse000523 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 73.641 bmse000523 2 2 1 69.800 bmse000523 2 3 1 32.919 bmse000523 2 4 1 31.497 bmse000523 2 5 1 28.894 bmse000523 2 6 1 27.590 bmse000523 2 7 1 22.824 bmse000523 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 73.641 1 1 1 C9 bmse000523 2 2 1 69.800 1 1 1 C10 bmse000523 2 3 1 32.919 1 1 1 C8 bmse000523 2 4 1 31.497 1 1 1 C6 bmse000523 2 4 1 31.497 1 1 1 C7 bmse000523 2 5 1 28.894 1 1 1 C1 bmse000523 2 5 1 28.894 1 1 1 C2 bmse000523 2 6 1 27.590 1 1 1 C3 bmse000523 2 7 1 22.824 1 1 1 C4 bmse000523 2 7 1 22.824 1 1 1 C5 bmse000523 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000523 2 2 bmse000523 2 3 bmse000523 2 4 bmse000523 2 5 bmse000523 2 6 bmse000523 2 7 bmse000523 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 11.791 Height bmse000523 2 2 9.382 Height bmse000523 2 3 44.290 Height bmse000523 2 4 78.403 Height bmse000523 2 5 97.095 Height bmse000523 2 6 32.785 Height bmse000523 2 7 60.287 Height bmse000523 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 73.661 bmse000523 2 2 1 69.809 bmse000523 2 3 1 32.942 bmse000523 2 4 1 31.518 bmse000523 2 5 1 28.917 bmse000523 2 6 1 27.602 bmse000523 2 7 1 22.843 bmse000523 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 bmse000523 _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 bmse000523 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 bmse000523 3 4 $software_4 bmse000523 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000523 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 32.924 bmse000523 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 32.924 1 1 1 C8 bmse000523 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 bmse000523 _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 bmse000523 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 bmse000523 4 4 $software_4 bmse000523 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000523 4 2 bmse000523 4 3 bmse000523 4 4 bmse000523 4 5 bmse000523 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 35.598 positive bmse000523 4 2 1 34.171 negative bmse000523 4 3 1 31.571 positive bmse000523 4 4 1 30.264 positive bmse000523 4 5 1 25.499 negative bmse000523 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 35.598 1 1 1 C8 bmse000523 4 2 1 34.171 1 1 1 C6 bmse000523 4 2 1 34.171 1 1 1 C7 bmse000523 4 3 1 31.571 1 1 1 C1 bmse000523 4 3 1 31.571 1 1 1 C2 bmse000523 4 4 1 30.264 1 1 1 C3 bmse000523 4 5 1 25.499 1 1 1 C4 bmse000523 4 5 1 25.499 1 1 1 C5 bmse000523 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 bmse000523 _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 bmse000523 5 2 C 13 'Full C' 21367.5213675214 bmse000523 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 bmse000523 5 3 $software_3 bmse000523 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000523 5 2 bmse000523 5 3 bmse000523 5 4 bmse000523 5 5 bmse000523 5 6 bmse000523 5 7 bmse000523 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 1.407 bmse000523 5 1 2 33.457 bmse000523 5 2 1 1.665 bmse000523 5 2 2 31.461 bmse000523 5 3 1 1.494 bmse000523 5 3 2 31.461 bmse000523 5 4 1 1.242 bmse000523 5 4 2 29.142 bmse000523 5 5 1 1.054 bmse000523 5 5 2 28.063 bmse000523 5 6 1 2.021 bmse000523 5 6 2 22.812 bmse000523 5 7 1 1.498 bmse000523 5 7 2 22.812 bmse000523 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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 1.407 1 1 1 H29 bmse000523 5 1 2 33.457 1 1 1 C8 bmse000523 5 2 1 1.665 1 1 1 H25 bmse000523 5 2 1 1.665 1 1 1 H26 bmse000523 5 2 1 1.665 1 1 1 H27 bmse000523 5 2 1 1.665 1 1 1 H28 bmse000523 5 2 2 31.461 1 1 1 C6 bmse000523 5 2 2 31.461 1 1 1 C7 bmse000523 5 3 1 1.494 1 1 1 H25 bmse000523 5 3 1 1.494 1 1 1 H26 bmse000523 5 3 1 1.494 1 1 1 H27 bmse000523 5 3 1 1.494 1 1 1 H28 bmse000523 5 3 2 31.461 1 1 1 C6 bmse000523 5 3 2 31.461 1 1 1 C7 bmse000523 5 4 1 1.242 1 1 1 H13 bmse000523 5 4 1 1.242 1 1 1 H14 bmse000523 5 4 1 1.242 1 1 1 H12 bmse000523 5 4 1 1.242 1 1 1 H15 bmse000523 5 4 1 1.242 1 1 1 H17 bmse000523 5 4 1 1.242 1 1 1 H16 bmse000523 5 4 2 29.142 1 1 1 C1 bmse000523 5 4 2 29.142 1 1 1 C2 bmse000523 5 5 1 1.054 1 1 1 H20 bmse000523 5 5 1 1.054 1 1 1 H18 bmse000523 5 5 1 1.054 1 1 1 H19 bmse000523 5 5 2 28.063 1 1 1 C3 bmse000523 5 6 1 2.021 1 1 1 H21 bmse000523 5 6 1 2.021 1 1 1 H22 bmse000523 5 6 1 2.021 1 1 1 H23 bmse000523 5 6 1 2.021 1 1 1 H24 bmse000523 5 6 2 22.812 1 1 1 C4 bmse000523 5 6 2 22.812 1 1 1 C5 bmse000523 5 7 1 1.498 1 1 1 H21 bmse000523 5 7 1 1.498 1 1 1 H22 bmse000523 5 7 1 1.498 1 1 1 H23 bmse000523 5 7 1 1.498 1 1 1 H24 bmse000523 5 7 2 22.812 1 1 1 C4 bmse000523 5 7 2 22.812 1 1 1 C5 bmse000523 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000523 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6510.41666666667 bmse000523 6 2 C 13 'Full C' 28901.7341040462 bmse000523 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000523 6 3 $software_3 bmse000523 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000523 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 1.053 bmse000523 6 1 2 70.086 bmse000523 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 1.053 1 1 1 H20 bmse000523 6 1 1 1.053 1 1 1 H18 bmse000523 6 1 1 1.053 1 1 1 H19 bmse000523 6 1 2 70.086 1 1 1 C10 bmse000523 6 stop_ save_