data_bmse011563 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011563 _Entry.Title ; NMR quality control of fragment libraries for screening ; _Entry.Type 'compound library' _Entry.Version_type original _Entry.Submission_date 2020-09-15 _Entry.Accession_date 2020-09-15 _Entry.Last_release_date 2020-09-15 _Entry.Original_release_date 2020-09-15 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.12018/bmse011563 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011563 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Sridhar Sreeramulu S. . bmse011563 2 Christian Richter C. . bmse011563 3 Till Kuehn T. . bmse011563 4 Kamal Azzaoui K. . bmse011563 5 Marcel Blommers M. J.J. bmse011563 6 Rebecca 'Del Conte' R. . bmse011563 7 Marco Fragai M. . bmse011563 8 Nils Trieloff N. . bmse011563 9 Peter Schmieder P. . bmse011563 10 Marc Nazare M. . bmse011563 11 Edgar Specker E. . bmse011563 12 Vladimir Ivanov V. . bmse011563 13 Hartmut Oschkinat H. . bmse011563 14 Lucia Banci L. . bmse011563 15 Harald Schwalbe H. . bmse011563 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011563 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011563 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 14 bmse011563 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 NMR-STAR 3.2.11.4 2020-09-15 . original author . bmse011563 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011563.sdf sdf na 'Structure Definition File' bmse011563 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011563 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.DOI 10.1007/s10858-020-00327-9 _Citation.Title ; NMR quality control of fragment libraries for screening ; _Citation.Status published _Citation.Type 'open access' _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Year 2020 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 Sridhar Sreeramulu S. . bmse011563 1 2 Christian Richter C. . bmse011563 1 3 Till Kuehn T. . bmse011563 1 4 Kamal Azzaoui K. . bmse011563 1 5 Marcel Blommers M. J.J. bmse011563 1 6 Rebecca 'Del Conte' R. . bmse011563 1 7 Marco Fragai M. . bmse011563 1 8 Nils Trieloff N. . bmse011563 1 9 Peter Schmieder P. . bmse011563 1 10 Marc Nazare M. . bmse011563 1 11 Edgar Specker E. . bmse011563 1 12 Vladimir Ivanov V. . bmse011563 1 13 Hartmut Oschkinat H. . bmse011563 1 14 Lucia Banci L. . bmse011563 1 15 Harald Schwalbe H. . bmse011563 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011563 _Assembly.ID 1 _Assembly.Name [(4S)-4-methylazepan-1-yl]-(1,3-thiazol-4-yl)methanone _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state na 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 Z1101755952 1 $entity_1 yes native no no bmse011563 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 Z1101755952 C1 C bmse011563 1 2 1 1 1 1 Z1101755952 C2 C bmse011563 1 3 1 1 1 1 Z1101755952 C3 C bmse011563 1 4 1 1 1 1 Z1101755952 C4 C bmse011563 1 5 1 1 1 1 Z1101755952 C5 C bmse011563 1 6 1 1 1 1 Z1101755952 C6 C bmse011563 1 7 1 1 1 1 Z1101755952 C7 C bmse011563 1 8 1 1 1 1 Z1101755952 C8 C bmse011563 1 9 1 1 1 1 Z1101755952 C9 C bmse011563 1 10 1 1 1 1 Z1101755952 C10 C bmse011563 1 11 1 1 1 1 Z1101755952 C11 C bmse011563 1 12 1 1 1 1 Z1101755952 N12 N bmse011563 1 13 1 1 1 1 Z1101755952 N13 N bmse011563 1 14 1 1 1 1 Z1101755952 O14 O bmse011563 1 15 1 1 1 1 Z1101755952 S15 S bmse011563 1 16 1 1 1 1 Z1101755952 H16 H bmse011563 1 17 1 1 1 1 Z1101755952 H17 H bmse011563 1 18 1 1 1 1 Z1101755952 H18 H bmse011563 1 19 1 1 1 1 Z1101755952 H19 H bmse011563 1 20 1 1 1 1 Z1101755952 H20 H bmse011563 1 21 1 1 1 1 Z1101755952 H21 H bmse011563 1 22 1 1 1 1 Z1101755952 H22 H bmse011563 1 23 1 1 1 1 Z1101755952 H23 H bmse011563 1 24 1 1 1 1 Z1101755952 H24 H bmse011563 1 25 1 1 1 1 Z1101755952 H25 H bmse011563 1 26 1 1 1 1 Z1101755952 H26 H bmse011563 1 27 1 1 1 1 Z1101755952 H27 H bmse011563 1 28 1 1 1 1 Z1101755952 H28 H bmse011563 1 29 1 1 1 1 Z1101755952 H29 H bmse011563 1 30 1 1 1 1 Z1101755952 H30 H bmse011563 1 31 1 1 1 1 Z1101755952 H31 H bmse011563 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011563 _Entity.ID 1 _Entity.Name [(4S)-4-methylazepan-1-yl]-(1,3-thiazol-4-yl)methanone _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z1101755952 _Entity.Nonpolymer_comp_label $chem_comp_1 _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 224.32253999999986 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 Z1101755952 $chem_comp_1 bmse011563 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 bmse011563 _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.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na na yes na na na na na bmse011563 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 bmse011563 _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 $entity_1 'chemical synthesis' bmse011563 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 bmse011563 _Chem_comp.ID Z1101755952 _Chem_comp.Provenance iNEXT _Chem_comp.Name [(4S)-4-methylazepan-1-yl]-(1,3-thiazol-4-yl)methanone _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 31 _Chem_comp.Number_atoms_nh 15 _Chem_comp.InChI_code InChI=1S/C11H16N2OS/c1-9-3-2-5-13(6-4-9)11(14)10-7-15-8-12-10/h7-9H,2-6H2,1H3/t9-/m0/s1 _Chem_comp.Synonyms P6_C11 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C11H16N2OS _Chem_comp.Formula_weight 224.32253999999986 _Chem_comp.Formula_mono_iso_wt_nat 224.098334142 _Chem_comp.Formula_mono_iso_wt_13C 235.13523736000005 _Chem_comp.Formula_mono_iso_wt_15N 226.092403928 _Chem_comp.Formula_mono_iso_wt_13C_15N 237.12930714600006 _Chem_comp.Image_file_name bmse011563.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011563.sdf _Chem_comp.Struct_file_format sdf 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 O=C(C=1N=CSC1)N2CCCC(C)CC2 SMILES Bruker_TopSpin_FBS na bmse011563 Z1101755952 CC1CCCN(C(=O)c2cscn2)CC1 SMILES_CANONICAL RDKit 2017.09.3 bmse011563 Z1101755952 CC1CCCN(C(=O)c2cscn2)CC1 SMILES_ISOMERIC RDKit 2017.09.3 bmse011563 Z1101755952 CC1CCCN(C(=O)c2cscn2)CC1 SMILES RDKit 2017.09.3 bmse011563 Z1101755952 C[C@H]1CCCN(CC1)C(=O)c1ncsc1 SMILES_CANONICAL OpenBabel 2.3.2 bmse011563 Z1101755952 C[C@H]1CCCN(CC1)C(=O)c1ncsc1 SMILES OpenBabel 2.3.2 bmse011563 Z1101755952 InChI=1S/C11H16N2OS/c1-9-3-2-5-13(6-4-9)11(14)10-7-15-8-12-10/h7-9H,2-6H2,1H3/t9-/m0/s1 InChI OpenBabel 2.3.2 bmse011563 Z1101755952 ORSJIQSXTAJDMZ-VIFPVBQESA-N InChI_KEY OpenBabel 2.3.2 bmse011563 Z1101755952 InChI=1S/C11H16N2OS/c1-9-3-2-5-13(6-4-9)11(14)10-7-15-8-12-10/h7-9H,2-6H2,1H3/t9-/m0/s1 InChI ALATIS na bmse011563 Z1101755952 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C N 0 no 1 bmse011563 Z1101755952 C2 C N 0 no 2 bmse011563 Z1101755952 C3 C N 0 no 3 bmse011563 Z1101755952 C4 C N 0 no 4 bmse011563 Z1101755952 C5 C N 0 no 5 bmse011563 Z1101755952 C6 C N 0 no 6 bmse011563 Z1101755952 C7 C N 0 yes 7 bmse011563 Z1101755952 C8 C N 0 yes 8 bmse011563 Z1101755952 C9 C N 0 no 9 bmse011563 Z1101755952 C10 C N 0 yes 10 bmse011563 Z1101755952 C11 C N 0 no 11 bmse011563 Z1101755952 N12 N N 0 yes 12 bmse011563 Z1101755952 N13 N N 0 no 13 bmse011563 Z1101755952 O14 O N 0 no 14 bmse011563 Z1101755952 S15 S N 0 yes 15 bmse011563 Z1101755952 H16 H N 0 no 16 bmse011563 Z1101755952 H17 H N 0 no 17 bmse011563 Z1101755952 H18 H N 0 no 18 bmse011563 Z1101755952 H19 H N 0 no 19 bmse011563 Z1101755952 H20 H N 0 no 20 bmse011563 Z1101755952 H21 H N 0 no 21 bmse011563 Z1101755952 H22 H N 0 no 22 bmse011563 Z1101755952 H23 H N 0 no 23 bmse011563 Z1101755952 H24 H N 0 no 24 bmse011563 Z1101755952 H25 H N 0 no 25 bmse011563 Z1101755952 H26 H N 0 no 26 bmse011563 Z1101755952 H27 H N 0 no 27 bmse011563 Z1101755952 H28 H N 0 no 28 bmse011563 Z1101755952 H29 H N 0 no 29 bmse011563 Z1101755952 H30 H N 0 no 30 bmse011563 Z1101755952 H31 H N 0 no 31 bmse011563 Z1101755952 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C15 C1 bmse011563 Z1101755952 author C13 C2 bmse011563 Z1101755952 author C14 C3 bmse011563 Z1101755952 author C10 C4 bmse011563 Z1101755952 author C11 C5 bmse011563 Z1101755952 author C9 C6 bmse011563 Z1101755952 author C7 C7 bmse011563 Z1101755952 author C6 C8 bmse011563 Z1101755952 author C12 C9 bmse011563 Z1101755952 author C1 C10 bmse011563 Z1101755952 author C2 C11 bmse011563 Z1101755952 author N4 N12 bmse011563 Z1101755952 author N3 N13 bmse011563 Z1101755952 author O8 O14 bmse011563 Z1101755952 author S5 S15 bmse011563 Z1101755952 author H31 H16 bmse011563 Z1101755952 author H30 H17 bmse011563 Z1101755952 author H29 H18 bmse011563 Z1101755952 author H25 H19 bmse011563 Z1101755952 author H26 H20 bmse011563 Z1101755952 author H27 H21 bmse011563 Z1101755952 author H28 H22 bmse011563 Z1101755952 author H20 H23 bmse011563 Z1101755952 author H21 H24 bmse011563 Z1101755952 author H22 H25 bmse011563 Z1101755952 author H23 H26 bmse011563 Z1101755952 author H18 H27 bmse011563 Z1101755952 author H19 H28 bmse011563 Z1101755952 author H17 H29 bmse011563 Z1101755952 author H16 H30 bmse011563 Z1101755952 author H24 H31 bmse011563 Z1101755952 ALATIS C1 C1 bmse011563 Z1101755952 ALATIS C2 C2 bmse011563 Z1101755952 ALATIS C3 C3 bmse011563 Z1101755952 ALATIS C4 C4 bmse011563 Z1101755952 ALATIS C5 C5 bmse011563 Z1101755952 ALATIS C6 C6 bmse011563 Z1101755952 ALATIS C7 C7 bmse011563 Z1101755952 ALATIS C8 C8 bmse011563 Z1101755952 ALATIS C9 C9 bmse011563 Z1101755952 ALATIS C10 C10 bmse011563 Z1101755952 ALATIS C11 C11 bmse011563 Z1101755952 ALATIS N12 N12 bmse011563 Z1101755952 ALATIS N13 N13 bmse011563 Z1101755952 ALATIS O14 O14 bmse011563 Z1101755952 ALATIS S15 S15 bmse011563 Z1101755952 ALATIS H16 H16 bmse011563 Z1101755952 ALATIS H17 H17 bmse011563 Z1101755952 ALATIS H18 H18 bmse011563 Z1101755952 ALATIS H19 H19 bmse011563 Z1101755952 ALATIS H20 H20 bmse011563 Z1101755952 ALATIS H21 H21 bmse011563 Z1101755952 ALATIS H22 H22 bmse011563 Z1101755952 ALATIS H23 H23 bmse011563 Z1101755952 ALATIS H24 H24 bmse011563 Z1101755952 ALATIS H25 H25 bmse011563 Z1101755952 ALATIS H26 H26 bmse011563 Z1101755952 ALATIS H27 H27 bmse011563 Z1101755952 ALATIS H28 H28 bmse011563 Z1101755952 ALATIS H29 H29 bmse011563 Z1101755952 ALATIS H30 H30 bmse011563 Z1101755952 ALATIS H31 H31 bmse011563 Z1101755952 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent AROM C7 C10 yes N 1 bmse011563 Z1101755952 2 covalent AROM C8 N12 yes N 2 bmse011563 Z1101755952 3 covalent AROM C8 S15 yes N 3 bmse011563 Z1101755952 4 covalent AROM N12 C10 yes N 4 bmse011563 Z1101755952 5 covalent AROM S15 C7 yes N 5 bmse011563 Z1101755952 6 carbonyl DOUB O14 C11 no N 6 bmse011563 Z1101755952 7 covalent SING C1 C9 no N 7 bmse011563 Z1101755952 8 covalent SING C1 H16 no N 8 bmse011563 Z1101755952 9 covalent SING C1 H17 no N 9 bmse011563 Z1101755952 10 covalent SING C1 H18 no N 10 bmse011563 Z1101755952 11 covalent SING C2 C5 no N 11 bmse011563 Z1101755952 12 covalent SING C2 H19 no N 12 bmse011563 Z1101755952 13 covalent SING C2 H20 no N 13 bmse011563 Z1101755952 14 covalent SING C3 C2 no N 14 bmse011563 Z1101755952 15 covalent SING C3 C9 no N 15 bmse011563 Z1101755952 16 covalent SING C3 H21 no N 16 bmse011563 Z1101755952 17 covalent SING C3 H22 no N 17 bmse011563 Z1101755952 18 covalent SING C4 C6 no N 18 bmse011563 Z1101755952 19 covalent SING C4 H23 no N 19 bmse011563 Z1101755952 20 covalent SING C4 H24 no N 20 bmse011563 Z1101755952 21 covalent SING C5 N13 no N 21 bmse011563 Z1101755952 22 covalent SING C5 H25 no N 22 bmse011563 Z1101755952 23 covalent SING C5 H26 no N 23 bmse011563 Z1101755952 24 covalent SING C6 N13 no N 24 bmse011563 Z1101755952 25 covalent SING C6 H27 no N 25 bmse011563 Z1101755952 26 covalent SING C6 H28 no N 26 bmse011563 Z1101755952 27 covalent SING C7 H29 no N 27 bmse011563 Z1101755952 28 covalent SING C8 H30 no N 28 bmse011563 Z1101755952 29 covalent SING C9 C4 no N 29 bmse011563 Z1101755952 30 covalent SING C9 H31 no N 30 bmse011563 Z1101755952 31 covalent SING C11 C10 no N 31 bmse011563 Z1101755952 32 amide SING N13 C11 no N 32 bmse011563 Z1101755952 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011563 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Z1101755952 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011563 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011563 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011563 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011563 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011563 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011563 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011563 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 bmse011563 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 ? pH bmse011563 1 pressure 1 . atm bmse011563 1 temperature 298 0.1 K bmse011563 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011563 _Software.ID 1 _Software.Name TopSpin _Software.Version 4.0.3 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/ bmse011563 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011563 1 'peak picking' bmse011563 1 processing bmse011563 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_Bruker _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_Bruker _NMR_spectrometer.Entry_ID bmse011563 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse011563 _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 $spectrometer_Bruker bmse011563 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory 'NMR experiment directory' nmr/set01/ bmse011563 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011563 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011563 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011563 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011563 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set _Chem_shift_reference.Entry_ID bmse011563 _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 TSP 'methyl protons' ppm 0.0 internal direct 1.0 bmse011563 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H _Spectral_peak_list.Entry_ID bmse011563 _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 _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 600.1728185 H 1 'Full H' 12.0157698570257 ppm bmse011563 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 1 $software_topspin bmse011563 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011563 1 2 bmse011563 1 3 bmse011563 1 4 bmse011563 1 5 bmse011563 1 6 bmse011563 1 7 bmse011563 1 8 bmse011563 1 9 bmse011563 1 10 bmse011563 1 11 bmse011563 1 12 bmse011563 1 13 bmse011563 1 14 bmse011563 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Details _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.7166 Imp2 bmse011563 1 2 1 3.3495 m_3H_Q1 bmse011563 1 3 1 3.6509 m_1H bmse011563 1 4 1 0.8762 m_3H bmse011563 1 5 1 1.3129 m_2H bmse011563 1 6 1 8.9781 d_1H bmse011563 1 7 1 7.8126 t_1H bmse011563 1 8 1 1.8453 m_2H bmse011563 1 9 1 1.1419 m_2H bmse011563 1 10 1 3.7561 m_1H bmse011563 1 11 1 2.6030 DMSO bmse011563 1 12 1 0.8288 d_3H bmse011563 1 13 1 1.6151 m_9H bmse011563 1 14 1 3.5055 m_3H bmse011563 1 stop_ loop_ _Peak_coupling.ID _Peak_coupling.Peak_ID _Peak_coupling.Spectral_dim_ID _Peak_coupling.Coupling_val _Peak_coupling.Entry_ID _Peak_coupling.Spectral_peak_list_ID 1 1 1 0.0000 bmse011563 1 2 2 1 3.2085 bmse011563 1 3 3 1 4.7097 bmse011563 1 4 4 1 6.7124 bmse011563 1 5 5 1 4.9576 bmse011563 1 6 6 1 0.9904 bmse011563 1 7 7 1 2.3658 bmse011563 1 8 8 1 3.5213 bmse011563 1 9 9 1 4.1196 bmse011563 1 10 10 1 3.3955 bmse011563 1 11 11 1 1.8432 bmse011563 1 12 12 1 6.8224 bmse011563 1 13 13 1 3.7217 bmse011563 1 14 14 1 3.7193 bmse011563 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011563 1 2 bmse011563 1 3 bmse011563 1 4 bmse011563 1 5 bmse011563 1 6 bmse011563 1 7 bmse011563 1 8 bmse011563 1 9 bmse011563 1 10 bmse011563 1 11 bmse011563 1 12 bmse011563 1 13 bmse011563 1 14 bmse011563 1 15 bmse011563 1 16 bmse011563 1 17 bmse011563 1 18 bmse011563 1 19 bmse011563 1 20 bmse011563 1 21 bmse011563 1 22 bmse011563 1 23 bmse011563 1 24 bmse011563 1 25 bmse011563 1 26 bmse011563 1 27 bmse011563 1 28 bmse011563 1 29 bmse011563 1 30 bmse011563 1 31 bmse011563 1 32 bmse011563 1 33 bmse011563 1 34 bmse011563 1 35 bmse011563 1 36 bmse011563 1 37 bmse011563 1 38 bmse011563 1 39 bmse011563 1 40 bmse011563 1 41 bmse011563 1 42 bmse011563 1 43 bmse011563 1 44 bmse011563 1 45 bmse011563 1 46 bmse011563 1 47 bmse011563 1 48 bmse011563 1 49 bmse011563 1 50 bmse011563 1 51 bmse011563 1 52 bmse011563 1 53 bmse011563 1 54 bmse011563 1 55 bmse011563 1 56 bmse011563 1 57 bmse011563 1 58 bmse011563 1 59 bmse011563 1 60 bmse011563 1 61 bmse011563 1 62 bmse011563 1 63 bmse011563 1 64 bmse011563 1 65 bmse011563 1 66 bmse011563 1 67 bmse011563 1 68 bmse011563 1 69 bmse011563 1 70 bmse011563 1 71 bmse011563 1 72 bmse011563 1 73 bmse011563 1 74 bmse011563 1 75 bmse011563 1 76 bmse011563 1 77 bmse011563 1 78 bmse011563 1 79 bmse011563 1 80 bmse011563 1 81 bmse011563 1 82 bmse011563 1 83 bmse011563 1 84 bmse011563 1 85 bmse011563 1 86 bmse011563 1 87 bmse011563 1 88 bmse011563 1 89 bmse011563 1 90 bmse011563 1 91 bmse011563 1 92 bmse011563 1 93 bmse011563 1 94 bmse011563 1 95 bmse011563 1 96 bmse011563 1 97 bmse011563 1 98 bmse011563 1 99 bmse011563 1 100 bmse011563 1 101 bmse011563 1 102 bmse011563 1 103 bmse011563 1 104 bmse011563 1 105 bmse011563 1 106 bmse011563 1 107 bmse011563 1 108 bmse011563 1 109 bmse011563 1 110 bmse011563 1 111 bmse011563 1 112 bmse011563 1 113 bmse011563 1 114 bmse011563 1 115 bmse011563 1 116 bmse011563 1 117 bmse011563 1 118 bmse011563 1 119 bmse011563 1 120 bmse011563 1 121 bmse011563 1 122 bmse011563 1 123 bmse011563 1 124 bmse011563 1 125 bmse011563 1 126 bmse011563 1 127 bmse011563 1 128 bmse011563 1 129 bmse011563 1 130 bmse011563 1 131 bmse011563 1 132 bmse011563 1 133 bmse011563 1 134 bmse011563 1 135 bmse011563 1 136 bmse011563 1 137 bmse011563 1 138 bmse011563 1 139 bmse011563 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 2.7166 bmse011563 1 2 1 3.4003 bmse011563 1 3 1 3.3948 bmse011563 1 4 1 3.3832 bmse011563 1 5 1 3.3774 bmse011563 1 6 1 3.3713 bmse011563 1 7 1 3.3596 bmse011563 1 8 1 3.3544 bmse011563 1 9 1 3.3504 bmse011563 1 10 1 3.3460 bmse011563 1 11 1 3.3421 bmse011563 1 12 1 3.3394 bmse011563 1 13 1 3.3341 bmse011563 1 14 1 3.3293 bmse011563 1 15 1 3.3271 bmse011563 1 16 1 3.3223 bmse011563 1 17 1 3.3190 bmse011563 1 18 1 3.3154 bmse011563 1 19 1 3.3106 bmse011563 1 20 1 3.3057 bmse011563 1 21 1 3.2987 bmse011563 1 22 1 3.6705 bmse011563 1 23 1 3.6625 bmse011563 1 24 1 3.6537 bmse011563 1 25 1 3.6478 bmse011563 1 26 1 3.6395 bmse011563 1 27 1 3.6313 bmse011563 1 28 1 0.8818 bmse011563 1 29 1 0.8706 bmse011563 1 30 1 1.3913 bmse011563 1 31 1 1.3849 bmse011563 1 32 1 1.3741 bmse011563 1 33 1 1.3675 bmse011563 1 34 1 1.3605 bmse011563 1 35 1 1.3572 bmse011563 1 36 1 1.3501 bmse011563 1 37 1 1.3437 bmse011563 1 38 1 1.3328 bmse011563 1 39 1 1.3264 bmse011563 1 40 1 1.2998 bmse011563 1 41 1 1.2920 bmse011563 1 42 1 1.2826 bmse011563 1 43 1 1.2753 bmse011563 1 44 1 1.2679 bmse011563 1 45 1 1.2657 bmse011563 1 46 1 1.2586 bmse011563 1 47 1 1.2513 bmse011563 1 48 1 1.2419 bmse011563 1 49 1 1.2344 bmse011563 1 50 1 8.9773 bmse011563 1 51 1 8.9790 bmse011563 1 52 1 7.8087 bmse011563 1 53 1 7.8127 bmse011563 1 54 1 7.8165 bmse011563 1 55 1 1.8805 bmse011563 1 56 1 1.8741 bmse011563 1 57 1 1.8653 bmse011563 1 58 1 1.8587 bmse011563 1 59 1 1.8528 bmse011563 1 60 1 1.8501 bmse011563 1 61 1 1.8433 bmse011563 1 62 1 1.8339 bmse011563 1 63 1 1.8253 bmse011563 1 64 1 1.8217 bmse011563 1 65 1 1.8195 bmse011563 1 66 1 1.8125 bmse011563 1 67 1 1.8101 bmse011563 1 68 1 1.1968 bmse011563 1 69 1 1.1787 bmse011563 1 70 1 1.1730 bmse011563 1 71 1 1.1677 bmse011563 1 72 1 1.1607 bmse011563 1 73 1 1.1550 bmse011563 1 74 1 1.1506 bmse011563 1 75 1 1.1471 bmse011563 1 76 1 1.1374 bmse011563 1 77 1 1.1332 bmse011563 1 78 1 1.1284 bmse011563 1 79 1 1.1235 bmse011563 1 80 1 1.1147 bmse011563 1 81 1 1.1092 bmse011563 1 82 1 1.1049 bmse011563 1 83 1 1.0903 bmse011563 1 84 1 1.0870 bmse011563 1 85 1 3.7759 bmse011563 1 86 1 3.7695 bmse011563 1 87 1 3.7660 bmse011563 1 88 1 3.7596 bmse011563 1 89 1 3.7527 bmse011563 1 90 1 3.7462 bmse011563 1 91 1 3.7426 bmse011563 1 92 1 3.7363 bmse011563 1 93 1 2.5968 bmse011563 1 94 1 2.5998 bmse011563 1 95 1 2.6029 bmse011563 1 96 1 2.6060 bmse011563 1 97 1 2.6091 bmse011563 1 98 1 0.8231 bmse011563 1 99 1 0.8345 bmse011563 1 100 1 1.7019 bmse011563 1 101 1 1.7005 bmse011563 1 102 1 1.6979 bmse011563 1 103 1 1.6937 bmse011563 1 104 1 1.6904 bmse011563 1 105 1 1.6845 bmse011563 1 106 1 1.6775 bmse011563 1 107 1 1.6706 bmse011563 1 108 1 1.6649 bmse011563 1 109 1 1.6579 bmse011563 1 110 1 1.6475 bmse011563 1 111 1 1.6409 bmse011563 1 112 1 1.6228 bmse011563 1 113 1 1.6189 bmse011563 1 114 1 1.6169 bmse011563 1 115 1 1.5949 bmse011563 1 116 1 1.5914 bmse011563 1 117 1 1.5883 bmse011563 1 118 1 1.5850 bmse011563 1 119 1 1.5809 bmse011563 1 120 1 1.5738 bmse011563 1 121 1 1.5685 bmse011563 1 122 1 1.5606 bmse011563 1 123 1 1.5558 bmse011563 1 124 1 1.5499 bmse011563 1 125 1 1.5448 bmse011563 1 126 1 1.5384 bmse011563 1 127 1 1.5331 bmse011563 1 128 1 1.5283 bmse011563 1 129 1 3.5365 bmse011563 1 130 1 3.5297 bmse011563 1 131 1 3.5237 bmse011563 1 132 1 3.5198 bmse011563 1 133 1 3.5136 bmse011563 1 134 1 3.5068 bmse011563 1 135 1 3.4996 bmse011563 1 136 1 3.4971 bmse011563 1 137 1 3.4912 bmse011563 1 138 1 3.4833 bmse011563 1 139 1 3.4745 bmse011563 1 stop_ save_