data_bmse000505 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000505 _Entry.Title 4-isopropylbenzyl _Entry.Version_type original _Entry.Submission_date 2008-08-04 _Entry.Accession_date 2008-08-04 _Entry.Last_release_date 2008-08-04 _Entry.Original_release_date 2008-08-04 _Entry.Origination author _Entry.NMR_STAR_version 'NMR STAR v3.1' _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000505 _Entry.BMRB_internal_directory_name 4_isopropylbenzyl_alcohol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000505 2 Mark Anderson E. bmse000505 3 John Markley L. bmse000505 stop_ loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID metabolomics 'Madison Metabolomics Consortium' MMC bmse000505 stop_ loop_ _Data_set.Entry_ID bmse000505 stop_ loop_ _Datum.Entry_ID bmse000505 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 . . 2008-08-04 2008-08-04 original BMRB 'Original spectra from MMC' bmse000505 2 . . 2008-10-21 2008-10-21 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000505 3 . . 2008-10-21 2008-10-21 update BMRB 'Added assembly and entity information' bmse000505 4 . . 2008-10-28 2008-10-28 update BMRB 'added image and structure file paths' bmse000505 5 . . 2008-11-03 2008-11-03 update BMRB 'Altered tag names due to dictionary update' bmse000505 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000505 7 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000505 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000505 _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. bmse000505 1 2 T. Barrett T. ? bmse000505 1 3 D. Benson D. A. bmse000505 1 4 S. Bryant S. H. bmse000505 1 5 K. Canese K. ? bmse000505 1 6 V. Chetvenin V. ? bmse000505 1 7 D. Church D. M. bmse000505 1 8 M. DiCuccio M. ? bmse000505 1 9 R. Edgar R. ? bmse000505 1 10 S. Federhen S. ? bmse000505 1 11 L. Geer L. Y. bmse000505 1 12 W. Helmberg W. ? bmse000505 1 13 Y. Kapustin Y. ? bmse000505 1 14 D. Kenton D. L. bmse000505 1 15 O. Khovayko O. ? bmse000505 1 16 D. Lipman D. J. bmse000505 1 17 T. Madden T. L. bmse000505 1 18 D. Maglott D. R. bmse000505 1 19 J. Ostell J. ? bmse000505 1 20 K. Pruitt K. D. bmse000505 1 21 G. Schuler G. D. bmse000505 1 22 L. Schriml L. M. bmse000505 1 23 E. Sequeira E. ? bmse000505 1 24 S. Sherry S. T. bmse000505 1 25 K. Sirotkin K. ? bmse000505 1 26 A. Souvorov A. ? bmse000505 1 27 G. Starchenko G. ? bmse000505 1 28 T. Suzek T. O. bmse000505 1 29 R. Tatusov R. ? bmse000505 1 30 T. Tatusova T. A. bmse000505 1 31 L. Bagner L. ? bmse000505 1 32 E. Yaschenko E. ? bmse000505 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000505 _Assembly.ID 1 _Assembly.Name 4-isopropylbenzyl _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 4-isopropylbenzyl 1 $4-isopropylbenzyl yes native no no bmse000505 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_4-isopropylbenzyl _Entity.Sf_category entity _Entity.Sf_framecode 4-isopropylbenzyl _Entity.Entry_ID bmse000505 _Entity.ID 1 _Entity.Name '4-isopropylbenzyl alcohol' _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 bmse000505 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 bmse000505 _Chem_comp.ID 1 _Chem_comp.Name '4-isopropylbenzyl alcohol' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000505 _Chem_comp.InChI_code InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3 _Chem_comp.Formula 'C10 H14 O' _Chem_comp.Formula_weight 150.21756 _Chem_comp.Formula_mono_iso_wt_nat 150.1044650715 _Chem_comp.Formula_mono_iso_wt_13C 160.1380134495 _Chem_comp.Formula_mono_iso_wt_15N 150.1044650715 _Chem_comp.Formula_mono_iso_wt_13C_15N 160.1380134495 _Chem_comp.Image_file_name bmse000505.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000505.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 'p-Isopropylbenzyl alcohol' synonym bmse000505 1 'Cuminyl alcohol' synonym bmse000505 1 'Benzyl alcohol, p-isopropyl-' synonym bmse000505 1 'Benzenemethanol, 4-(1-methylethyl)-' synonym bmse000505 1 '4-Isopropylbenzyl alcohol' synonym bmse000505 1 '4-(1-methylethyl)benzene methanol' synonym bmse000505 1 4-(1-Methylethyl)benzenemethanol synonym bmse000505 1 'Cumic alcohol' synonym bmse000505 1 Cuminol synonym bmse000505 1 'CUMIN ALCOHOL' synonym bmse000505 1 4-ISOPROPYLBENZENEMETHANOL synonym bmse000505 1 p-Cymen-7-ol synonym bmse000505 1 'Cuminic alcohol' synonym bmse000505 1 (4-isopropylphenyl)methanol synonym bmse000505 1 'p-Cumic alcohol' synonym bmse000505 1 'Cumyl alcohol' synonym bmse000505 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=1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3 ; INCHI na na bmse000505 1 InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3 INCHI ALATIS 3.003 bmse000505 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-propan-2-ylphenyl)methanol PUBCHEM_IUPAC_NAME bmse000505 1 (4-isopropylphenyl)methanol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000505 1 (4-isopropylphenyl)methanol PUBCHEM_IUPAC_OPENEYE_NAME bmse000505 1 (4-isopropylphenyl)methanol PUBCHEM_IUPAC_CAS_NAME bmse000505 1 (4-propan-2-ylphenyl)methanol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000505 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical CC(C)C1=CC=C(C=C1)CO bmse000505 1 Isomeric CC(C)C1=CC=C(C=C1)CO bmse000505 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 2.0000 -2.1900 1 bmse000505 1 C8 C 2.8660 2.3100 2 bmse000505 1 C10 C 2.8660 1.3100 3 bmse000505 1 C1 C 3.7321 2.8100 4 bmse000505 1 C2 C 2.0000 2.8100 5 bmse000505 1 C5 C 3.7321 0.8100 6 bmse000505 1 C6 C 2.0000 0.8100 7 bmse000505 1 C9 C 2.8660 -0.6900 8 bmse000505 1 C3 C 3.7321 -0.1900 9 bmse000505 1 C4 C 2.0000 -0.1900 10 bmse000505 1 C7 C 2.8660 -1.6900 11 bmse000505 1 H24 H 2.8660 2.9300 12 bmse000505 1 H12 H 4.0421 2.2731 13 bmse000505 1 H14 H 4.2690 3.1200 14 bmse000505 1 H13 H 3.4221 3.3469 15 bmse000505 1 H17 H 2.3100 3.3469 16 bmse000505 1 H15 H 1.4631 3.1200 17 bmse000505 1 H16 H 1.6900 2.2731 18 bmse000505 1 H20 H 4.2690 1.1200 19 bmse000505 1 H21 H 1.4631 1.1200 20 bmse000505 1 H18 H 4.2690 -0.5000 21 bmse000505 1 H19 H 1.4631 -0.5000 22 bmse000505 1 H22 H 3.0781 -2.2726 23 bmse000505 1 H23 H 3.4766 -1.5823 24 bmse000505 1 H25 H 2.0000 -2.8100 25 bmse000505 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 bmse000505 1 C8 C2 BMRB bmse000505 1 C10 C3 BMRB bmse000505 1 C1 C4 BMRB bmse000505 1 C2 C5 BMRB bmse000505 1 C5 C6 BMRB bmse000505 1 C6 C7 BMRB bmse000505 1 C9 C8 BMRB bmse000505 1 C3 C9 BMRB bmse000505 1 C4 C10 BMRB bmse000505 1 C7 C11 BMRB bmse000505 1 H24 H12 BMRB bmse000505 1 H12 H13 BMRB bmse000505 1 H14 H14 BMRB bmse000505 1 H13 H15 BMRB bmse000505 1 H17 H16 BMRB bmse000505 1 H15 H17 BMRB bmse000505 1 H16 H18 BMRB bmse000505 1 H20 H19 BMRB bmse000505 1 H21 H20 BMRB bmse000505 1 H18 H21 BMRB bmse000505 1 H19 H22 BMRB bmse000505 1 H22 H23 BMRB bmse000505 1 H23 H24 BMRB bmse000505 1 H25 H25 BMRB bmse000505 1 O11 O11 ALATIS bmse000505 1 C8 C8 ALATIS bmse000505 1 C10 C10 ALATIS bmse000505 1 C1 C1 ALATIS bmse000505 1 C2 C2 ALATIS bmse000505 1 C5 C5 ALATIS bmse000505 1 C6 C6 ALATIS bmse000505 1 C9 C9 ALATIS bmse000505 1 C3 C3 ALATIS bmse000505 1 C4 C4 ALATIS bmse000505 1 C7 C7 ALATIS bmse000505 1 H24 H24 ALATIS bmse000505 1 H12 H12 ALATIS bmse000505 1 H14 H14 ALATIS bmse000505 1 H13 H13 ALATIS bmse000505 1 H17 H17 ALATIS bmse000505 1 H15 H15 ALATIS bmse000505 1 H16 H16 ALATIS bmse000505 1 H20 H20 ALATIS bmse000505 1 H21 H21 ALATIS bmse000505 1 H18 H18 ALATIS bmse000505 1 H19 H19 ALATIS bmse000505 1 H22 H22 ALATIS bmse000505 1 H23 H23 ALATIS bmse000505 1 H25 H25 ALATIS bmse000505 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 C7 bmse000505 1 2 covalent SING O11 H25 bmse000505 1 3 covalent SING C8 C10 bmse000505 1 4 covalent SING C8 C1 bmse000505 1 5 covalent SING C8 C2 bmse000505 1 6 covalent SING C8 H24 bmse000505 1 7 covalent DOUB C10 C5 bmse000505 1 8 covalent SING C10 C6 bmse000505 1 9 covalent SING C1 H12 bmse000505 1 10 covalent SING C1 H14 bmse000505 1 11 covalent SING C1 H13 bmse000505 1 12 covalent SING C2 H17 bmse000505 1 13 covalent SING C2 H15 bmse000505 1 14 covalent SING C2 H16 bmse000505 1 15 covalent SING C5 C3 bmse000505 1 16 covalent SING C5 H20 bmse000505 1 17 covalent DOUB C6 C4 bmse000505 1 18 covalent SING C6 H21 bmse000505 1 19 covalent DOUB C9 C3 bmse000505 1 20 covalent SING C9 C4 bmse000505 1 21 covalent SING C9 C7 bmse000505 1 22 covalent SING C3 H18 bmse000505 1 23 covalent SING C4 H19 bmse000505 1 24 covalent SING C7 H22 bmse000505 1 25 covalent SING C7 H23 bmse000505 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 325 cid '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no PubChem 8150578 sid '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no PubChem 24901404 sid '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no PubChem 10408859 sid '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no PubChem 48414818 sid '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no PubChem 7986939 sid '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no PubChem 15140990 sid '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no PubChem 1492245 sid '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no PubChem 10525870 sid '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no PubChem 8805 sid '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no PubChem 79472 sid '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no PubChem 7649172 sid '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no PubChem 8004057 sid '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no PubChem 24851732 sid '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no PubChem 154126 sid '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no PubChem 3137968 sid '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no PubChem 49856737 sid '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no 'CAS Registry' 185532-73-4 'registry number' '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no 'CAS Registry' 536-60-7 'registry number' '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no Sigma-Aldrich W293318_ALDRICH ? '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no ChemIDplus 000536607 ? '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no EINECS 208-640-4 ? '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no DiscoveryGate 325 ? '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no NMRShiftDB 20055160 ? '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no DTP/NCI 15672 ? '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no NIST 1903109630 ? '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no 'EPA DSSTox' 21626 ? '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no 'CambridgeSoft Corporation' 2016 ? '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no LeadScope LS-2865 ? '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no ZINC ZINC00968247 ? '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no KEGG C06576 'compound ID' '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no ChemDB 3969324 ? '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no 'Beilstein Handbook Reference' 4-06-00-03348 ? '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no 'Thomson Pharma' 00394981 ? '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 no 'NIST Chemistry WebBook' 1903109630 ? '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 yes MMCD cq_03755 ? '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 1 yes MDL MFCD00004663 ? '4-isopropylbenzyl alcohol' 'matching entry' bmse000505 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 bmse000505 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000505 _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 '4-isopropylbenzyl alcohol' 'natural abundance' 1 $4-isopropylbenzyl Solute Saturated 1 Sigma '4-isopropylbenzyl alcohol' n/a bmse000505 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000505 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 bmse000505 _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 bmse000505 1 temperature 298 K bmse000505 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000505 _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' bmse000505 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000505 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000505 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000505 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000505 2 Processing bmse000505 2 'Data analysis' bmse000505 2 'Peak picking' bmse000505 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000505 _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' bmse000505 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000505 3 'Peak picking' bmse000505 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000505 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000505 _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_400 bmse000505 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000505 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000505 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000505 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000505 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000505 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000505 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' bmse000505 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000505 1 2 HH_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse000505 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000505 1 3 13C text/directory nmr/set01 'NMR experiment directory' bmse000505 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000505 1 4 DEPT_90 text/directory nmr/set01 'NMR experiment directory' bmse000505 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000505 1 5 DEPT_135 text/directory nmr/set01 'NMR experiment directory' bmse000505 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000505 1 6 1H_13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse000505 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000505 1 7 1H_13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse000505 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000505 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 bmse000505 _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 bmse000505 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000505 1 stop_ save_