cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10016638
title: NMR data for 2,2,4-trimethylpentan-3-ol , 3-pentanol, 2,2,4-trimethyl- , InChI=1S/C8H18O/c1-6(2)7(9)8(3,4)5/h6-7,9H,1-5H3 (INChI), AXINNNJHLJWMTC-UHFFFAOYSA-N (InChI Key), InChI=1/C8H18O/c1-6(2)7(9)8(3,4)5/h6-7,9H,1-5H3 (InChI with fixed H layer), OC(C(C)C)C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018405
title: NMR data for 1,2-dimethoxy-4-(1-methoxyprop-2-en-1-yl)benzene , benzene, 1,2-dimethoxy-4-(1-methoxy-2-propenyl)- , InChI=1S/C12H16O3/c1-5-10(13-2)9-6-7-11(14-3)12(8-9)15-4/h5-8,10H,1H2,2-4H3 (INChI), DARGUPSDBIBHDD-UHFFFAOYSA-N (InChI Key), InChI=1/C12H16O3/c1-5-10(13-2)9-6-7-11(14-3)12(8-9)15-4/h5-8,10H,1H2,2-4H3 (InChI with fixed H layer), O(c1ccc(cc1OC)C(OC)C=C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016092
title: NMR data for 1,2-dimethylpiperidine , piperidine, 1,2-dimethyl- , InChI=1S/C7H15N/c1-7-5-3-4-6-8(7)2/h7H,3-6H2,1-2H3 (INChI), MWUISCCBFHLWLY-UHFFFAOYSA-N (InChI Key), InChI=1/C7H15N/c1-7-5-3-4-6-8(7)2/h7H,3-6H2,1-2H3 (InChI with fixed H layer), N1(C)CCCCC1C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018115
title: NMR data for 4-oxo-6-(prop-2-yn-1-ylthio)-2-(2-thienyl)-3,4-dihydro-2H-thiopyran-5-carbaldehyde , 2H-thiopyran-5-carboxaldehyde, 3,4-dihydro-4-oxo-6-(2-propynylthio)-2-(2-thienyl)- , InChI=1S/C13H10O2S3/c1-2-5-17-13-9(8-14)10(15)7-12(18-13)11-4-3-6-16-11/h1,3-4,6,8,12H,5,7H2 (INChI), QJHOGQZYKLGBMK-UHFFFAOYSA-N (InChI Key), InChI=1/C13H10O2S3/c1-2-5-17-13-9(8-14)10(15)7-12(18-13)11-4-3-6-16-11/h1,3-4,6,8,12H,5,7H2 (InChI with fixed H layer), O=CC1=C(SCC#C)SC(c2sccc2)CC1=O (SMILES)
DOI: 10.18716/nmrshiftdb2/10018406
title: NMR data for 4-hydroxy-7,7-dimethoxyhexahydro-2-benzofuran-1(3H)-one , 1(3H)-isobenzofuranone, hexahydro-4-hydroxy-7,7-dimethoxy- , InChI=1S/C10H16O5/c1-13-10(14-2)4-3-7(11)6-5-15-9(12)8(6)10/h6-8,11H,3-5H2,1-2H3 (INChI), UXLRYWRXBLYBKK-UHFFFAOYSA-N (InChI Key), InChI=1/C10H16O5/c1-13-10(14-2)4-3-7(11)6-5-15-9(12)8(6)10/h6-8,11H,3-5H2,1-2H3 (InChI with fixed H layer), O=C1OCC2C(O)CCC(OC)(OC)C12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018512
title: NMR data for methyl 4-methyl-2-(phenylsulfinyl)penta-2,3-dienoate , 2,3-pentadienoic acid, 4-methyl-2-(phenylsulfinyl)-, methyl ester , InChI=1S/C13H14O3S/c1-10(2)9-12(13(14)16-3)17(15)11-7-5-4-6-8-11/h4-8H,1-3H3 (INChI), BXKCAIQUGLTGCQ-UHFFFAOYSA-N (InChI Key), InChI=1/C13H14O3S/c1-10(2)9-12(13(14)16-3)17(15)11-7-5-4-6-8-11/h4-8H,1-3H3 (InChI with fixed H layer), O=C(OC)C(=C=C(C)C)S(=O)c1ccccc1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018219
title: NMR data for methyl N-(tert-butoxycarbonyl)-3-(2-thienyl)alanylhistidinate , histidine, N-[(1,1-dimethylethoxy)carbonyl]-3-(2-thienyl)alanyl-, methyl ester , InChI=1S/C19H26N4O5S/c1-19(2,3)28-18(26)23-14(9-13-6-5-7-29-13)16(24)22-15(17(25)27-4)8-12-10-20-11-21-12/h5-7,10-11,14-15H,8-9H2,1-4H3,(H,20,21)(H,22,24)(H,23,26) (INChI), XNHIHJHNDDBBFN-UHFFFAOYSA-N (InChI Key), InChI=1/C19H26N4O5S/c1-19(2,3)28-18(26)23-14(9-13-6-5-7-29-13)16(24)22-15(17(25)27-4)8-12-10-20-11-21-12/h5-7,10-11,14-15H,8-9H2,1-4H3,(H,20,21)(H,22,24)(H,23,26)/f/h20,22-23H (InChI with fixed H layer), O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)OC)Cc1nc[nH]c1)Cc2sccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018208
title: NMR data for ethyl 1-(4-fluorophenyl)-5-methoxy-2-oxo-1,2-dihydropyrrolo[4,3,2-ij]isoquinoline-7-carboxylate , pyrrolo[4,3,2-ij]isoquinoline-7-carboxylic acid, 1-(4-fluorophenyl)-1,2-dihydro-5-methoxy-2-oxo-, ethyl ester , InChI=1S/C20H15FN2O4/c1-3-27-20(25)15-10-14-16(26-2)9-8-13-17(14)18(22-15)23(19(13)24)12-6-4-11(21)5-7-12/h4-10H,3H2,1-2H3 (INChI), BBZANZBJPDXZRH-UHFFFAOYSA-N (InChI Key), InChI=1/C20H15FN2O4/c1-3-27-20(25)15-10-14-16(26-2)9-8-13-17(14)18(22-15)23(19(13)24)12-6-4-11(21)5-7-12/h4-10H,3H2,1-2H3 (InChI with fixed H layer), O=C(OCC)c1nc2c3c(ccc(OC)c3c1)C(=O)N2c4ccc(F)cc4 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022742
title: NMR data for 2,2-dimethyl-5-(1-phenylpropyl)-1,3-dioxane-4,6-dione , 1,3-dioxane-4,6-dione, 2,2-dimethyl-5-[(1R)-1-phenylpropyl]- , InChI=1S/C15H18O4/c1-4-11(10-8-6-5-7-9-10)12-13(16)18-15(2,3)19-14(12)17/h5-9,11-12H,4H2,1-3H3 (INChI), HPBGZKRBDAMPRW-UHFFFAOYSA-N (InChI Key), InChI=1/C15H18O4/c1-4-11(10-8-6-5-7-9-10)12-13(16)18-15(2,3)19-14(12)17/h5-9,11-12H,4H2,1-3H3 (InChI with fixed H layer), O=C1OC(OC(=O)C1C(c2ccccc2)CC)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017757
title: NMR data for (12Z,14E)-16-ethyl-6,8,9-trihydroxy-12-(methoxymethyl)-11,25,27-trimethyl-2-propyl-1-oxa-4-azacyclooctacosa-12,14-diene-3,20,28-trione , 1-oxa-4-azacyclooctacosa-12,14-diene-3,20,28-trione, 16-ethyl-6,8,9-trihydroxy-12-(methoxymethyl)-11,25,27-trimethyl-2-propyl-, (12Z,14E)- , InChI=1S/C36H63NO8/c1-7-13-34-35(42)37-23-31(39)22-33(41)32(40)21-26(4)29(24-44-6)17-11-15-28(8-2)16-12-19-30(38)18-10-9-14-25(3)20-27(5)36(43)45-34/h11,15,17,25-28,31-34,39-41H,7-10,12-14,16,18-24H2,1-6H3,(H,37,42)/b15-11+,29-17+ (INChI), RZZLLLREUYXZSB-MFFCLDHWSA-N (InChI Key), InChI=1/C36H63NO8/c1-7-13-34-35(42)37-23-31(39)22-33(41)32(40)21-26(4)29(24-44-6)17-11-15-28(8-2)16-12-19-30(38)18-10-9-14-25(3)20-27(5)36(43)45-34/h11,15,17,25-28,31-34,39-41H,7-10,12-14,16,18-24H2,1-6H3,(H,37,42)/b15-11+,29-17+/f/h37H (InChI with fixed H layer), O=C1OC(C(=O)NCC(O)CC(O)C(O)CC(C(=CC=CC(CC)CCCC(=O)CCCCC(C)CC1C)COC)C)CCC (SMILES), C([H])([H])([H])C([H])([H])C([H])([H])C1([H])C(=O)N([H])C([H])([H])C([H])(C([H])([H])C([H])(C([H])(C([H])([H])C([H])(C([H])([H])[H])C(=C([H])C([H])=C([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C(=O)O1)C([H])([H])OC([H])([H])[H])O[H])O[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018357
title: NMR data for 5-hydroxy-2-methoxy-5-(trifluoromethyl)-3,5-dihydro-4H-imidazol-4-one , 4H-imidazol-4-one, 3,5-dihydro-5-hydroxy-2-methoxy-5-(trifluoromethyl)- , InChI=1S/C5H5F3N2O3/c1-13-3-9-2(11)4(12,10-3)5(6,7)8/h12H,1H3,(H,9,10,11) (INChI), KEKGXPDGDNDBKS-UHFFFAOYSA-N (InChI Key), InChI=1/C5H5F3N2O3/c1-13-3-9-2(11)4(12,10-3)5(6,7)8/h12H,1H3,(H,9,10,11)/f/h9H (InChI with fixed H layer), O=C1NC(=NC1(O)C(F)(F)F)OC (SMILES)
DOI: 10.18716/nmrshiftdb2/10022027
title: NMR data for 3-(2,2-diphenyl-2H-chromen-6-yl)-3-phenyl-3H-benzo[f]chromene , 3H-naphtho[2,1-b]pyran, 3-(2,2-diphenyl-2H-1-benzopyran-6-yl)-3-phenyl- , InChI=1S/C40H28O2/c1-4-13-31(14-5-1)39(32-15-6-2-7-16-32)26-24-30-28-34(21-23-37(30)41-39)40(33-17-8-3-9-18-33)27-25-36-35-19-11-10-12-29(35)20-22-38(36)42-40/h1-28H (INChI), CGZQLNWMLZXKLD-UHFFFAOYSA-N (InChI Key), InChI=1/C40H28O2/c1-4-13-31(14-5-1)39(32-15-6-2-7-16-32)26-24-30-28-34(21-23-37(30)41-39)40(33-17-8-3-9-18-33)27-25-36-35-19-11-10-12-29(35)20-22-38(36)42-40/h1-28H (InChI with fixed H layer), O1c2ccc(cc2C=CC1(c3ccccc3)c4ccccc4)C5(Oc6ccc7ccccc7c6C=C5)c8ccccc8 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017024
title: NMR data for N,N'-diisopropylcarbodiimide , 2-propanone, dimethylhydrazone , InChI=1S/C7H14N2/c1-6(2)8-5-9-7(3)4/h6-7H,1-4H3 (INChI), BDNKZNFMNDZQMI-UHFFFAOYSA-N (InChI Key), InChI=1/C7H14N2/c1-6(2)8-5-9-7(3)4/h6-7H,1-4H3 (InChI with fixed H layer), C(=NC(C)C)=NC(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018788
title: NMR data for 3,3a,4,6a-tetrahydropentalene-1-carbonitrile , 1-pentalenecarbonitrile, 3,3a,4,6a-tetrahydro- , InChI=1S/C9H9N/c10-6-8-5-4-7-2-1-3-9(7)8/h1,3,5,7,9H,2,4H2 (INChI), ARHABMRUIKNSLE-UHFFFAOYSA-N (InChI Key), InChI=1/C9H9N/c10-6-8-5-4-7-2-1-3-9(7)8/h1,3,5,7,9H,2,4H2 (InChI with fixed H layer), N#CC1=CCC2CC=CC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017785
title: NMR data for cyclohepta[de]naphthalene , cyclohepta[de]naphthalene , InChI=1S/C14H10/c1-2-6-12-8-4-10-13-9-3-7-11(5-1)14(12)13/h1-10H (INChI), LJMPQFUGXWHZLZ-UHFFFAOYSA-N (InChI Key), InChI=1/C14H10/c1-2-6-12-8-4-10-13-9-3-7-11(5-1)14(12)13/h1-10H (InChI with fixed H layer), C=1C=Cc2cccc3cccc(C1)c23 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022779
title: NMR data for 2-acetyl-3,3-dimethylpentanenitrile , pentanenitrile, 2-acetyl-3,3-dimethyl- , InChI=1S/C9H15NO/c1-5-9(3,4)8(6-10)7(2)11/h8H,5H2,1-4H3 (INChI), DMTUGGXDINWSIE-UHFFFAOYSA-N (InChI Key), InChI=1/C9H15NO/c1-5-9(3,4)8(6-10)7(2)11/h8H,5H2,1-4H3 (InChI with fixed H layer), N#CC(C(=O)C)C(C)(C)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10023003
title: NMR data for 3-[(acetyloxy)methyl]-7-[(5-amino-5-carboxypentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid , 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[(5-amino-5-carboxy-1-oxopentyl)amino]-8-oxo-, (7R)- , InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9?,11-,14?/m1/s1 (INChI), HOKIDJSKDBPKTQ-GOSTWBGLSA-N (InChI Key), InChI=1/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9?,11-,14?/m1/s1/f/h18,23,25H (InChI with fixed H layer), O=C(O)C1=C(COC(=O)C)CSC2N1C(=O)C2NC(=O)CCCC(N)C(=O)O (SMILES), C([H])([H])([H])C(=O)OC([H])([H])C1=C(C(=O)O[H])N2C(=O)C([H])(C2([H])SC1([H])[H])N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])(C(=O)O[H])N([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022981
title: NMR data for 3a,4,8,8a-tetrahydro-3H-[1,3]thiazolo[3',4':1,2]pyrrolo[3,4-c]isoxazol-6-one , 3H,6H-thiazolo[3',4':1,2]pyrrolo[3,4-c]isoxazol-6-one, 3a,4,8,8a-tetrahydro- , InChI=1S/C7H8N2O2S/c10-7-9-1-4-2-11-8-6(4)5(9)3-12-7/h4-5H,1-3H2 (INChI), AICWOEHOYTXJRF-UHFFFAOYSA-N (InChI Key), InChI=1/C7H8N2O2S/c10-7-9-1-4-2-11-8-6(4)5(9)3-12-7/h4-5H,1-3H2 (InChI with fixed H layer), O=C1SCC2C3=NOCC3CN12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017823
title: NMR data for 1,2,3,4-tetrahydro-1,4-methanonaphthalene , 1,4-methanonaphthalene, 1,2,3,4-tetrahydro- , InChI=1S/C11H12/c1-2-4-11-9-6-5-8(7-9)10(11)3-1/h1-4,8-9H,5-7H2 (INChI), ILMCRZOMKCLIFZ-UHFFFAOYSA-N (InChI Key), InChI=1/C11H12/c1-2-4-11-9-6-5-8(7-9)10(11)3-1/h1-4,8-9H,5-7H2 (InChI with fixed H layer), c1ccc2c(c1)C3CCC2C3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017613
title: NMR data for 3-(benzoyloxy)-2-(methoxycarbonyl)-8-methyl-8-azoniabicyclo[3.2.1]octane , 8-azoniabicyclo[3.2.1]octane, 3-(benzoyloxy)-2-(methoxycarbonyl)-8-methyl- , InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1 (INChI), ZPUCINDJVBIVPJ-UHFFFAOYSA-O (InChI Key), InChI=1/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/fC17H22NO4/h18H/q+1 (InChI with fixed H layer), O=C(OC1CC2CCC(C1C(=O)OC)[NH+]2C)c3ccccc3 (SMILES), C([H])([H])([H])[N+]1([H])C2([H])C([H])([H])C([H])([H])C1([H])C([H])(C([H])(C2([H])[H])OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])C(=O)OC([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022211
title: NMR data for methyl 6-[(2-{[(allyloxy)carbonyl]amino}-3-O-benzoyl-4,6-O-benzylidene-2-deoxyhexopyranosyl)oxy]hexanoate , hexanoic acid, 6-[[3-O-benzoyl-2-deoxy-4,6-O-(phenylmethylene)-2-[[(2-propenyloxy)carbonyl]amino]hexopyranosyl]oxy]-, methyl ester , InChI=1S/C31H37NO10/c1-3-18-38-31(35)32-25-27(41-28(34)21-13-7-4-8-14-21)26-23(20-39-29(42-26)22-15-9-5-10-16-22)40-30(25)37-19-12-6-11-17-24(33)36-2/h3-5,7-10,13-16,23,25-27,29-30H,1,6,11-12,17-20H2,2H3,(H,32,35) (INChI), IVDPSMIYQGDQBI-UHFFFAOYSA-N (InChI Key), InChI=1/C31H37NO10/c1-3-18-38-31(35)32-25-27(41-28(34)21-13-7-4-8-14-21)26-23(20-39-29(42-26)22-15-9-5-10-16-22)40-30(25)37-19-12-6-11-17-24(33)36-2/h3-5,7-10,13-16,23,25-27,29-30H,1,6,11-12,17-20H2,2H3,(H,32,35)/f/h32H (InChI with fixed H layer), O=C(OCC=C)NC1C(OCCCCCC(=O)OC)OC2COC(OC2C1OC(=O)c3ccccc3)c4ccccc4 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021694
title: NMR data for 9,10-dihydro-9,10-ethenoanthracene , 9,10-ethenoanthracene, 9,10-dihydro- , InChI=1S/C16H12/c1-2-6-12-11(5-1)15-9-10-16(12)14-8-4-3-7-13(14)15/h1-10,15-16H (INChI), VWDKVBGOVYWYFZ-UHFFFAOYSA-N (InChI Key), InChI=1/C16H12/c1-2-6-12-11(5-1)15-9-10-16(12)14-8-4-3-7-13(14)15/h1-10,15-16H (InChI with fixed H layer), c1ccc2c(c1)C3C=CC2c4ccccc43 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018032
title: NMR data for 1,2-dihydro-3H-pyrido[3,2,1-kl]phenothiazin-3-one 7,7-dioxide , 3H-pyrido[3,2,1-kl]phenothiazin-3-one, 1,2-dihydro-, 7,7-dioxide , InChI=1S/C15H11NO3S/c17-12-8-9-16-11-5-1-2-6-13(11)20(18,19)14-7-3-4-10(12)15(14)16/h1-7H,8-9H2 (INChI), MHTBYNIHUWZRKO-UHFFFAOYSA-N (InChI Key), InChI=1/C15H11NO3S/c17-12-8-9-16-11-5-1-2-6-13(11)20(18,19)14-7-3-4-10(12)15(14)16/h1-7H,8-9H2 (InChI with fixed H layer), O=C1c2cccc3c2N(c4ccccc4S3(=O)=O)CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018060
title: NMR data for 1-methyl-1,6-dihydropyrazolo[4,3-c]phenothiazine , pyrazolo[4,3-c]phenothiazine, 1,6-dihydro-1-methyl- , InChI=1S/C14H11N3S/c1-17-13-9(8-15-17)6-7-11-14(13)18-12-5-3-2-4-10(12)16-11/h2-8,16H,1H3 (INChI), BVTDLBPQFLIRKA-UHFFFAOYSA-N (InChI Key), InChI=1/C14H11N3S/c1-17-13-9(8-15-17)6-7-11-14(13)18-12-5-3-2-4-10(12)16-11/h2-8,16H,1H3 (InChI with fixed H layer), n1cc2ccc3Nc4ccccc4Sc3c2n1C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019298
title: NMR data for methyl 3-oxo-2-phenyl-3-pyridin-2-ylpropanoate , 2-pyridinepropanoic acid, beta-oxo-alpha-phenyl-, methyl ester , InChI=1S/C15H13NO3/c1-19-15(18)13(11-7-3-2-4-8-11)14(17)12-9-5-6-10-16-12/h2-10,13H,1H3 (INChI), PWYBDFPJQRUYHM-UHFFFAOYSA-N (InChI Key), InChI=1/C15H13NO3/c1-19-15(18)13(11-7-3-2-4-8-11)14(17)12-9-5-6-10-16-12/h2-10,13H,1H3 (InChI with fixed H layer), O=C(OC)C(C(=O)c1ncccc1)c2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022997
title: NMR data for 5-(4-methoxyphenyl)-1-phenyl-2-thioxoimidazolidin-4-one , 4-imidazolidinone, 5-(4-methoxyphenyl)-1-phenyl-2-thioxo- , InChI=1S/C16H14N2O2S/c1-20-13-9-7-11(8-10-13)14-15(19)17-16(21)18(14)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,17,19,21) (INChI), JHJCPHUUMDACLT-UHFFFAOYSA-N (InChI Key), InChI=1/C16H14N2O2S/c1-20-13-9-7-11(8-10-13)14-15(19)17-16(21)18(14)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,17,19,21)/f/h17H (InChI with fixed H layer), O=C1NC(=S)N(c2ccccc2)C1c3ccc(OC)cc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10008869
title: NMR data for 3-methylcyclohexanone , cyclohexanone, 3-methyl- , InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3 (INChI), UJBOOUHRTQVGRU-UHFFFAOYSA-N (InChI Key), InChI=1/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3 (InChI with fixed H layer), O=C1CCCC(C)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017800
title: NMR data for (2E)-6-hydroxy-2,6-dimethylocta-2,7-dien-1-yl 2,3,4,6-tetra-O-acetylhexopyranoside , hexopyranoside, (2E)-6-hydroxy-2,6-dimethyl-2,7-octadienyl, tetraacetate , InChI=1S/C24H36O11/c1-8-24(7,29)11-9-10-14(2)12-31-23-22(34-18(6)28)21(33-17(5)27)20(32-16(4)26)19(35-23)13-30-15(3)25/h8,10,19-23,29H,1,9,11-13H2,2-7H3/b14-10+ (INChI), DYBLOTHNULGHDA-GXDHUFHOSA-N (InChI Key), InChI=1/C24H36O11/c1-8-24(7,29)11-9-10-14(2)12-31-23-22(34-18(6)28)21(33-17(5)27)20(32-16(4)26)19(35-23)13-30-15(3)25/h8,10,19-23,29H,1,9,11-13H2,2-7H3/b14-10+ (InChI with fixed H layer), O=C(OCC1OC(OCC(=CCCC(O)(C=C)C)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C (SMILES), C([H])([H])=C([H])C(C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])OC1([H])C([H])(C([H])(C([H])(C([H])(C([H])([H])OC(=O)C([H])([H])[H])O1)OC(=O)C([H])([H])[H])OC(=O)C([H])([H])[H])OC(=O)C([H])([H])[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10015874
title: NMR data for vinyllithium , lithium, ethenyl- , InChI=1S/C2H3.Li/c1-2;/h1H,2H2; (INChI), PGOLTJPQCISRTO-UHFFFAOYSA-N (InChI Key), InChI=1/C2H3.Li/c1-2;/h1H,2H2; (InChI with fixed H layer), [Li]C=C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018887
title: NMR data for methyl 7-methylenespiro[2.4]heptane-4-carboxylate , spiro[2.4]heptane-4-carboxylic acid, 7-methylene-, methyl ester , InChI=1S/C10H14O2/c1-7-3-4-8(9(11)12-2)10(7)5-6-10/h8H,1,3-6H2,2H3 (INChI), NSFUJLJJUHKIFU-UHFFFAOYSA-N (InChI Key), InChI=1/C10H14O2/c1-7-3-4-8(9(11)12-2)10(7)5-6-10/h8H,1,3-6H2,2H3 (InChI with fixed H layer), O=C(OC)C1CCC(=C)C21CC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022843
title: NMR data for 4-[2-(hydroxymethyl)-2-methylbutoxy]phthalonitrile , 1,2-benzenedicarbonitrile, 4-[2-(hydroxymethyl)-2-methylbutoxy]- , InChI=1S/C14H16N2O2/c1-3-14(2,9-17)10-18-13-5-4-11(7-15)12(6-13)8-16/h4-6,17H,3,9-10H2,1-2H3 (INChI), KIBHKLNENZIAKL-UHFFFAOYSA-N (InChI Key), InChI=1/C14H16N2O2/c1-3-14(2,9-17)10-18-13-5-4-11(7-15)12(6-13)8-16/h4-6,17H,3,9-10H2,1-2H3 (InChI with fixed H layer), N#Cc1ccc(OCC(C)(CO)CC)cc1C#N (SMILES)
DOI: 10.18716/nmrshiftdb2/10018799
title: NMR data for 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole , 1H-benzimidazole, 6-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]- , InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) (INChI), SUBDBMMJDZJVOS-UHFFFAOYSA-N (InChI Key), InChI=1/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/f/h20H (InChI with fixed H layer), O=S(c1nc2ccc(OC)cc2[nH]1)Cc3ncc(c(OC)c3C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016093
title: NMR data for 1,3-dimethylpiperidine , piperidine, 1,3-dimethyl- , InChI=1S/C7H15N/c1-7-4-3-5-8(2)6-7/h7H,3-6H2,1-2H3 (INChI), ONQLCPDIXPYJSS-UHFFFAOYSA-N (InChI Key), InChI=1/C7H15N/c1-7-4-3-5-8(2)6-7/h7H,3-6H2,1-2H3 (InChI with fixed H layer), N1(C)CCCC(C)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017678
title: NMR data for 3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5-epoxymorphinan , morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl- , InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3 (INChI), FQXXSQDCDRQNQE-UHFFFAOYSA-N (InChI Key), InChI=1/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3 (InChI with fixed H layer), O(c1ccc2c3c1OC4C(OC)=CC=C5C(N(C)CCC354)C2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017744
title: NMR data for N-(3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-phenoxyacetamide , acetamide, N-(3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-phenoxy- , InChI=1S/C15H16N2O3S/c1-10-7-17-14(19)13(15(17)21-9-10)16-12(18)8-20-11-5-3-2-4-6-11/h2-7,13,15H,8-9H2,1H3,(H,16,18) (INChI), HMBVYQYJBMCAFC-UHFFFAOYSA-N (InChI Key), InChI=1/C15H16N2O3S/c1-10-7-17-14(19)13(15(17)21-9-10)16-12(18)8-20-11-5-3-2-4-6-11/h2-7,13,15H,8-9H2,1H3,(H,16,18)/f/h16H (InChI with fixed H layer), O=C(NC1C(=O)N2C=C(C)CSC21)COc3ccccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017634
title: NMR data for spartein-2-one , 7,14-methano-2H,11H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-11-one, dodecahydro- , InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2 (INChI), JYIJIIVLEOETIQ-UHFFFAOYSA-N (InChI Key), InChI=1/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2 (InChI with fixed H layer), O=C1N2CC3CC(CN4CCCCC43)C2CCC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019271
title: NMR data for 1,2,3,5,6,7-hexahydrodicyclopenta[b,e]pyridine , dicyclopenta[b,e]pyridine, 1,2,3,5,6,7-hexahydro- , InChI=1S/C11H13N/c1-3-8-7-9-4-2-6-11(9)12-10(8)5-1/h7H,1-6H2 (INChI), WFEKFUDZCWEZQO-UHFFFAOYSA-N (InChI Key), InChI=1/C11H13N/c1-3-8-7-9-4-2-6-11(9)12-10(8)5-1/h7H,1-6H2 (InChI with fixed H layer), n1c2c(cc3c1CCC3)CCC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019104
title: NMR data for rel-(1R,6S)-8-phenoxybicyclo[4.2.0]oct-2-ene , bicyclo[4.2.0]oct-2-ene, 8-phenoxy-, (1S,6R)- , InChI=1S/C14H16O/c1-2-7-12(8-3-1)15-14-10-11-6-4-5-9-13(11)14/h1-3,5,7-9,11,13-14H,4,6,10H2/t11-,13-,14?/m1/s1 (INChI), PMKKXTRUWWUSLI-AYBZEELNSA-N (InChI Key), InChI=1/C14H16O/c1-2-7-12(8-3-1)15-14-10-11-6-4-5-9-13(11)14/h1-3,5,7-9,11,13-14H,4,6,10H2/t11-,13-,14?/m1/s1 (InChI with fixed H layer), O(c1ccccc1)C2CC3CCC=CC23 (SMILES), C1([H])=C([H])C([H])=C(C([H])=C1[H])OC2([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])=C([H])C32[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10021905
title: NMR data for (2Z)-3-{2,5-bis(octyloxy)-4-[(E)-2-phenylvinyl]phenyl}-2-[4-((Z)-1-cyano-2-{2-(heptyloxy)-5-(octyloxy)-4-[(E)-2-phenylvinyl]phenyl}vinyl)phenyl]acrylonitrile , 1,4-benzenediacetonitrile, alpha~1~-[[2,5-bis(octyloxy)-4-[(E)-2-phenylethenyl]phenyl]methylene]-alpha~4~-[[2-(heptyloxy)-5-(octyloxy)-4-[(E)-2-phenylethenyl]phenyl]methylene]-, (alpha~1~Z,alpha~4~Z)- , InChI=1S/C71H90N2O4/c1-5-9-13-17-21-31-46-74-68-54-64(70(76-48-30-20-16-12-8-4)52-62(68)40-38-58-34-26-24-27-35-58)50-66(56-72)60-42-44-61(45-43-60)67(57-73)51-65-55-69(75-47-32-22-18-14-10-6-2)63(41-39-59-36-28-25-29-37-59)53-71(65)77-49-33-23-19-15-11-7-3/h24-29,34-45,50-55H,5-23,30-33,46-49H2,1-4H3/b40-38+,41-39+,66-50+,67-51+ (INChI), MRLXOOLEPWOZEQ-QFMPGTISSA-N (InChI Key), InChI=1/C71H90N2O4/c1-5-9-13-17-21-31-46-74-68-54-64(70(76-48-30-20-16-12-8-4)52-62(68)40-38-58-34-26-24-27-35-58)50-66(56-72)60-42-44-61(45-43-60)67(57-73)51-65-55-69(75-47-32-22-18-14-10-6-2)63(41-39-59-36-28-25-29-37-59)53-71(65)77-49-33-23-19-15-11-7-3/h24-29,34-45,50-55H,5-23,30-33,46-49H2,1-4H3/b40-38+,41-39+,66-50+,67-51+ (InChI with fixed H layer), N#CC(=Cc1cc(OCCCCCCCC)c(C=Cc2ccccc2)cc1OCCCCCCC)c3ccc(cc3)C(C#N)=Cc4cc(OCCCCCCCC)c(C=Cc5ccccc5)cc4OCCCCCCCC (SMILES), C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC1=C(C([H])=C([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])=C(C(=C1[H])C([H])=C(C#N)C3=C([H])C([H])=C(C([H])=C3[H])C(=C([H])C4=C([H])C(=C(C([H])=C([H])C5=C([H])C([H])=C([H])C([H])=C5[H])C([H])=C4OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C#N)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018430
title: NMR data for methyl 2'-oxo-1',2'-dihydrospiro[bicyclo[2.2.2]oct-5-ene-2,3'-indole]-3-carboxylate , spiro[bicyclo[2.2.2]oct-5-ene-2,3'-[3H]indole]-3-carboxylic acid, 1',2'-dihydro-2'-oxo-, methyl ester , InChI=1S/C17H17NO3/c1-21-15(19)14-10-6-8-11(9-7-10)17(14)12-4-2-3-5-13(12)18-16(17)20/h2-6,8,10-11,14H,7,9H2,1H3,(H,18,20) (INChI), YCRYWXYUJFNTSI-UHFFFAOYSA-N (InChI Key), InChI=1/C17H17NO3/c1-21-15(19)14-10-6-8-11(9-7-10)17(14)12-4-2-3-5-13(12)18-16(17)20/h2-6,8,10-11,14H,7,9H2,1H3,(H,18,20)/f/h18H (InChI with fixed H layer), O=C(OC)C1C2C=CC(CC2)C31C(=O)Nc4ccccc43 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017655
title: NMR data for methyl 19-methyl-16,17-didehydrooxayohimban-16-carboxylate , oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester , InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3 (INChI), GRTOGORTSDXSFK-UHFFFAOYSA-N (InChI Key), InChI=1/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3 (InChI with fixed H layer), O=C(OC)C1=COC(C)C2CN3CCc4c5ccccc5[nH]c4C3CC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017656
title: NMR data for methyl 3,4-didehydroibogamine-18-carboxylate , ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester , InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3 (INChI), CMKFQVZJOWHHDV-UHFFFAOYSA-N (InChI Key), InChI=1/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3 (InChI with fixed H layer), O=C(OC)C12c3[nH]c4ccccc4c3CCN5CC(C=C(CC)C51)C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022051
title: NMR data for 2-chloro-3-methylpentanoic acid , pentanoic acid, 2-chloro-3-methyl- , InChI=1S/C6H11ClO2/c1-3-4(2)5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9) (INChI), QMYSXXQDOZTXAE-UHFFFAOYSA-N (InChI Key), InChI=1/C6H11ClO2/c1-3-4(2)5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/f/h8H (InChI with fixed H layer), O=C(O)C(Cl)C(C)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10016374
title: NMR data for 1,2-dimethylcyclopropane , cyclopropane, 1,2-dimethyl- , InChI=1S/C5H10/c1-4-3-5(4)2/h4-5H,3H2,1-2H3 (INChI), VKJLDXGFBJBTRQ-UHFFFAOYSA-N (InChI Key), InChI=1/C5H10/c1-4-3-5(4)2/h4-5H,3H2,1-2H3 (InChI with fixed H layer), CC1CC1C (SMILES)