cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10017903
title: NMR data for benzyl 2-(5-oxo-2,5-dihydrofuran-2-yl)pyrrolidine-1-carboxylate , 1-pyrrolidinecarboxylic acid, 2-(2,5-dihydro-5-oxo-2-furanyl)-, phenylmethyl ester , InChI=1S/C16H17NO4/c18-15-9-8-14(21-15)13-7-4-10-17(13)16(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,8-9,13-14H,4,7,10-11H2 (INChI), IVKGWDRNBLZQBM-UHFFFAOYSA-N (InChI Key), InChI=1/C16H17NO4/c18-15-9-8-14(21-15)13-7-4-10-17(13)16(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,8-9,13-14H,4,7,10-11H2 (InChI with fixed H layer), O=C1OC(C=C1)C2N(C(=O)OCc3ccccc3)CCC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017658
title: NMR data for 9-formyl-8-methyl-8,9,10,11,11a,12-hexahydro-6H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizin-13-yl acetate , 6H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizine-9-carboxaldehyde, 13-(acetyloxy)-8,9,10,11,11a,12-hexahydro-8-methyl- , InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3 (INChI), GDXJMOGWONJRHL-UHFFFAOYSA-N (InChI Key), InChI=1/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3 (InChI with fixed H layer), O=CC1C(N2C3C4=Nc5ccccc5C46CC2C(C6OC(=O)C)C1C3)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022462
title: NMR data for 6-(4-chlorophenyl)-10-methyl-2,10-dihydroimidazo[4',5':6,7]azepino[5,4,3-cd]indole , imidazo[4',5':6,7]azepino[5,4,3-cd]indole, 6-(4-chlorophenyl)-2,10-dihydro-10-methyl- , InChI=1S/C19H13ClN4/c1-24-10-22-19-18(24)14-9-21-15-4-2-3-13(16(14)15)17(23-19)11-5-7-12(20)8-6-11/h2-10,21H,1H3 (INChI), AKJFBVSKKNWEPG-UHFFFAOYSA-N (InChI Key), InChI=1/C19H13ClN4/c1-24-10-22-19-18(24)14-9-21-15-4-2-3-13(16(14)15)17(23-19)11-5-7-12(20)8-6-11/h2-10,21H,1H3 (InChI with fixed H layer), Clc1ccc(cc1)C2=Nc3ncn(c3-c4c[nH]c5cccc2c54)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022021
title: NMR data for [5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl 3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name) , 7,17-cyclosarpagan-17,21-diol, 1,2-didehydro-2,7-dihydro-, 17-acetate, (21alpha)- , InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25) (INChI), HSCJRCZFDFQWRP-UHFFFAOYSA-N (InChI Key), InChI=1/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/f/h16,26,28H (InChI with fixed H layer), O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C2O (SMILES)
DOI: 10.18716/nmrshiftdb2/10016841
title: NMR data for methyl 3-methoxy-2-methylbutanoate , butanoic acid, 3-methoxy-2-methyl-, methyl ester , InChI=1S/C7H14O3/c1-5(6(2)9-3)7(8)10-4/h5-6H,1-4H3 (INChI), QBVNKCPJUNWGOJ-UHFFFAOYSA-N (InChI Key), InChI=1/C7H14O3/c1-5(6(2)9-3)7(8)10-4/h5-6H,1-4H3 (InChI with fixed H layer), O=C(OC)C(C)C(OC)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018421
title: NMR data for tert-butyl (2-cyano-1-phenylethyl)carbamate , carbamic acid, (2-cyano-1-phenylethyl)-, 1,1-dimethylethyl ester , InChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-12(9-10-15)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,16,17) (INChI), SRJNUIQSUXHIRY-UHFFFAOYSA-N (InChI Key), InChI=1/C14H18N2O2/c1-14(2,3)18-13(17)16-12(9-10-15)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,16,17)/f/h16H (InChI with fixed H layer), N#CCC(NC(=O)OC(C)(C)C)c1ccccc1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017891
title: NMR data for methyl 3-(2-furyl)-3-hydroxy-2-phenylpropanoate , 2-furanpropanoic acid, beta-hydroxy-alpha-phenyl-, methyl ester , InChI=1S/C14H14O4/c1-17-14(16)12(10-6-3-2-4-7-10)13(15)11-8-5-9-18-11/h2-9,12-13,15H,1H3 (INChI), QMCRQTBBRJHOLJ-UHFFFAOYSA-N (InChI Key), InChI=1/C14H14O4/c1-17-14(16)12(10-6-3-2-4-7-10)13(15)11-8-5-9-18-11/h2-9,12-13,15H,1H3 (InChI with fixed H layer), O=C(OC)C(c1ccccc1)C(O)c2occc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019049
title: NMR data for rel-(1R,5S,6r,7s)-7-bromobicyclo[3.1.1]heptan-6-ol , bicyclo[3.1.1]heptan-6-ol, 7-bromo-, (1R,5S)- , InChI=1S/C7H11BrO/c8-6-4-2-1-3-5(6)7(4)9/h4-7,9H,1-3H2/t4-,5+,6?,7- (INChI), WEIBJNBRCAKQTH-FICVLCFBSA-N (InChI Key), InChI=1/C7H11BrO/c8-6-4-2-1-3-5(6)7(4)9/h4-7,9H,1-3H2/t4-,5+,6?,7- (InChI with fixed H layer), BrC1C2CCCC1C2O (SMILES), C1([H])([H])C([H])([H])C2([H])C([H])(C([H])(C1([H])[H])C2([H])O[H])Br (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018553
title: NMR data for 11,13-dihydroxy-4-methyl-4,5,6,7,8,9-hexahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione , 2H-3-benzoxacyclododecin-2,10(1H)-dione, 4,5,6,7,8,9-hexahydro-11,13-dihydroxy-4-methyl- , InChI=1S/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3 (INChI), VDUIGYAPSXCJFC-UHFFFAOYSA-N (InChI Key), InChI=1/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3 (InChI with fixed H layer), O=C1OC(C)CCCCCC(=O)c2c(O)cc(O)cc2C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018173
title: NMR data for 2-azido-2-(2-methoxy-6-methylphenyl)ethanol , benzeneethanol, beta-azido-2-methoxy-6-methyl- , InChI=1S/C10H13N3O2/c1-7-4-3-5-9(15-2)10(7)8(6-14)12-13-11/h3-5,8,14H,6H2,1-2H3 (INChI), XJZIYDDRFUNLRI-UHFFFAOYSA-N (InChI Key), InChI=1/C10H13N3O2/c1-7-4-3-5-9(15-2)10(7)8(6-14)12-13-11/h3-5,8,14H,6H2,1-2H3 (InChI with fixed H layer), N#[N+][N-]C(c1c(OC)cccc1C)CO (SMILES)
DOI: 10.18716/nmrshiftdb2/10015826
title: NMR data for (2E)-bicyclo[2.2.1]heptan-2-one oxime , bicyclo[2.2.1]heptan-2-one, oxime, (2E)- , InChI=1S/C7H11NO/c9-8-7-4-5-1-2-6(7)3-5/h5-6,9H,1-4H2/b8-7+ (INChI), RPGSLIJSBHTVPW-BQYQJAHWSA-N (InChI Key), InChI=1/C7H11NO/c9-8-7-4-5-1-2-6(7)3-5/h5-6,9H,1-4H2/b8-7+ (InChI with fixed H layer), ON=C1CC2CCC1C2 (SMILES), C1([H])([H])C([H])([H])C2([H])C([H])([H])C1([H])C([H])([H])C2=NO[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018005
title: NMR data for 8,9-dimethoxy-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-10b(1H)-carbonitrile , pyrrolo[2,1-a]isoquinoline-10b(1H)-carbonitrile, 2,3,5,6-tetrahydro-8,9-dimethoxy- , InChI=1S/C15H18N2O2/c1-18-13-8-11-4-7-17-6-3-5-15(17,10-16)12(11)9-14(13)19-2/h8-9H,3-7H2,1-2H3 (INChI), CNXGBBGILOOTGR-UHFFFAOYSA-N (InChI Key), InChI=1/C15H18N2O2/c1-18-13-8-11-4-7-17-6-3-5-15(17,10-16)12(11)9-14(13)19-2/h8-9H,3-7H2,1-2H3 (InChI with fixed H layer), N#CC12c3cc(OC)c(OC)cc3CCN2CCC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018336
title: NMR data for 3,3a,6,6a-tetrahydropentalene-1,4-dicarbonitrile , 1,4-pentalenedicarbonitrile, 3,3a,6,6a-tetrahydro- , InChI=1S/C10H8N2/c11-5-7-1-3-9-8(6-12)2-4-10(7)9/h1-2,9-10H,3-4H2 (INChI), UPMGVIXOTCRSLG-UHFFFAOYSA-N (InChI Key), InChI=1/C10H8N2/c11-5-7-1-3-9-8(6-12)2-4-10(7)9/h1-2,9-10H,3-4H2 (InChI with fixed H layer), N#CC1=CCC2C(C#N)=CCC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018279
title: NMR data for 8-chloro-4-hydroxy-1,3-dimethyl-2,3-dihydro-1H-[1,2]diazepino[3,4-b]quinoxaline-5-carbonitrile , 1H-1,2-diazepino[3,4-b]quinoxaline-5-carbonitrile, 8-chloro-2,3-dihydro-4-hydroxy-1,3-dimethyl- , InChI=1S/C14H12ClN5O/c1-7-13(21)9(6-16)12-14(20(2)19-7)18-10-4-3-8(15)5-11(10)17-12/h3-5,7,19,21H,1-2H3 (INChI), RARXDDFNSCLSGR-UHFFFAOYSA-N (InChI Key), InChI=1/C14H12ClN5O/c1-7-13(21)9(6-16)12-14(20(2)19-7)18-10-4-3-8(15)5-11(10)17-12/h3-5,7,19,21H,1-2H3 (InChI with fixed H layer), N#CC=1c2nc3cc(Cl)ccc3nc2N(NC(C1O)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022378
title: NMR data for (3,4-dimethoxyphenyl)(isopropylamino)acetonitrile , benzeneacetonitrile, 3,4-dimethoxy-alpha-[(1-methylethyl)amino]- , InChI=1S/C13H18N2O2/c1-9(2)15-11(8-14)10-5-6-12(16-3)13(7-10)17-4/h5-7,9,11,15H,1-4H3 (INChI), VMKVHFQCSHMELT-UHFFFAOYSA-N (InChI Key), InChI=1/C13H18N2O2/c1-9(2)15-11(8-14)10-5-6-12(16-3)13(7-10)17-4/h5-7,9,11,15H,1-4H3 (InChI with fixed H layer), N#CC(NC(C)C)c1ccc(OC)c(OC)c1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022259
title: NMR data for methyl 4-[(3,4,6-tri-O-acetyl-2-{[(allyloxy)carbonyl]amino}-2-deoxyhexopyranosyl)thio]butanoate , butanoic acid, 4-[[3,4,6-tri-O-acetyl-2-deoxy-2-[[(2-propenyloxy)carbonyl]amino]hexopyranosyl]thio]-, methyl ester , InChI=1S/C21H31NO11S/c1-6-9-29-21(27)22-17-19(32-14(4)25)18(31-13(3)24)15(11-30-12(2)23)33-20(17)34-10-7-8-16(26)28-5/h6,15,17-20H,1,7-11H2,2-5H3,(H,22,27) (INChI), JODXOSAKJLFMTN-UHFFFAOYSA-N (InChI Key), InChI=1/C21H31NO11S/c1-6-9-29-21(27)22-17-19(32-14(4)25)18(31-13(3)24)15(11-30-12(2)23)33-20(17)34-10-7-8-16(26)28-5/h6,15,17-20H,1,7-11H2,2-5H3,(H,22,27)/f/h22H (InChI with fixed H layer), O=C(OCC=C)NC1C(OC(COC(=O)C)C(OC(=O)C)C1OC(=O)C)SCCCC(=O)OC (SMILES)
DOI: 10.18716/nmrshiftdb2/10023262
title: NMR data for 1,1',2,2'-tetrahydro-3H,3'H-1,1'-biindene-3,3'-dione , [1,1'-bi-1H-indene]-3,3'(2H,2'H)-dione , InChI=1S/C18H14O2/c19-17-9-15(11-5-1-3-7-13(11)17)16-10-18(20)14-8-4-2-6-12(14)16/h1-8,15-16H,9-10H2 (INChI), CPXQPCDSFDNEAK-UHFFFAOYSA-N (InChI Key), InChI=1/C18H14O2/c19-17-9-15(11-5-1-3-7-13(11)17)16-10-18(20)14-8-4-2-6-12(14)16/h1-8,15-16H,9-10H2 (InChI with fixed H layer), O=C1c2ccccc2C(C1)C3c4ccccc4C(=O)C3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016351
title: NMR data for (13E)-15-(acetyloxy)-9-oxoprosta-10,13-dien-1-oic acid , prosta-10,13-dien-1-oic acid, 15-(acetyloxy)-9-oxo-, (13E)- , InChI=1S/C22H34O5/c1-3-4-7-10-19(27-17(2)23)15-13-18-14-16-21(24)20(18)11-8-5-6-9-12-22(25)26/h13-16,18-20H,3-12H2,1-2H3,(H,25,26)/b15-13+ (INChI), JBHCLLWFVBNWQD-FYWRMAATSA-N (InChI Key), InChI=1/C22H34O5/c1-3-4-7-10-19(27-17(2)23)15-13-18-14-16-21(24)20(18)11-8-5-6-9-12-22(25)26/h13-16,18-20H,3-12H2,1-2H3,(H,25,26)/b15-13+/f/h25H (InChI with fixed H layer), O=C(OC(C=CC1C=CC(=O)C1CCCCCCC(=O)O)CCCCC)C (SMILES), C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])=C([H])C1([H])C([H])=C([H])C(=O)C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H])OC(=O)C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019195
title: NMR data for 6-methoxy-1,2,3,4,4a,9b-hexahydro-1,4-methanodibenzo[b,d]furan-8-carbaldehyde , 1,4-methanodibenzofuran-8-carboxaldehyde, 1,2,3,4,4a,9b-hexahydro-6-methoxy- , InChI=1S/C15H16O3/c1-17-12-5-8(7-16)4-11-13-9-2-3-10(6-9)14(13)18-15(11)12/h4-5,7,9-10,13-14H,2-3,6H2,1H3 (INChI), OKWVPASFIMZLLB-UHFFFAOYSA-N (InChI Key), InChI=1/C15H16O3/c1-17-12-5-8(7-16)4-11-13-9-2-3-10(6-9)14(13)18-15(11)12/h4-5,7,9-10,13-14H,2-3,6H2,1H3 (InChI with fixed H layer), O=Cc1cc(OC)c2OC3C(c2c1)C4CCC3C4 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016975
title: NMR data for 3-aminoalanine , alanine, 3-amino- , InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7) (INChI), PECYZEOJVXMISF-UHFFFAOYSA-N (InChI Key), InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/f/h6H (InChI with fixed H layer), O=C(O)C(N)CN (SMILES)
DOI: 10.18716/nmrshiftdb2/10018819
title: NMR data for rel-(3aR,4R,7S,7aS)-3a,4,7,7a-tetrahydro-4,7-methano-2-benzofuran-1,3-dione , 4,7-methanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-, (3aR,4R,7S,7aS)- , InChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2/t4-,5+,6+,7- (INChI), KNDQHSIWLOJIGP-RNGGSSJXSA-N (InChI Key), InChI=1/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2/t4-,5+,6+,7- (InChI with fixed H layer), O=C1OC(=O)C2C3C=CC(C3)C12 (SMILES), C1([H])=C([H])C2([H])C([H])([H])C1([H])C3([H])C2([H])C(=O)OC3=O (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023528
title: NMR data for 1,1'-oxybis(3,4-dihydro-1H-isochromene) , 1H-2-benzopyran, 1,1'-oxybis[3,4-dihydro- , InChI=1S/C18H18O3/c1-3-7-15-13(5-1)9-11-19-17(15)21-18-16-8-4-2-6-14(16)10-12-20-18/h1-8,17-18H,9-12H2 (INChI), JPQWBGWCHRUTAN-UHFFFAOYSA-N (InChI Key), InChI=1/C18H18O3/c1-3-7-15-13(5-1)9-11-19-17(15)21-18-16-8-4-2-6-14(16)10-12-20-18/h1-8,17-18H,9-12H2 (InChI with fixed H layer), O1CCc2ccccc2C1OC3OCCc4ccccc43 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022062
title: NMR data for 1,3,4,6,8,13-hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione , phenanthro[1,10,9,8-opqra]perylene-7,14-dione, 1,3,4,6,8,13-hexahydroxy-10,11-dimethyl- , InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3 (INChI), BTXNYTINYBABQR-UHFFFAOYSA-N (InChI Key), InChI=1/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3 (InChI with fixed H layer), O=C1c2c(O)cc(O)c3c4c(O)cc(O)c5C(=O)c6c(O)cc(c7c6c(c54)c(c23)c8c1c(O)cc(c87)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018351
title: NMR data for 1-[2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]acetone , 2-propanone, 1-[2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropyl]- , InChI=1S/C12H20O/c1-8(2)6-10-11(7-9(3)13)12(10,4)5/h6,10-11H,7H2,1-5H3 (INChI), JOYAPBRTDLGWKT-UHFFFAOYSA-N (InChI Key), InChI=1/C12H20O/c1-8(2)6-10-11(7-9(3)13)12(10,4)5/h6,10-11H,7H2,1-5H3 (InChI with fixed H layer), O=C(C)CC1C(C=C(C)C)C1(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019382
title: NMR data for 1-(4-methoxyfuro[2,3-b]quinolin-2-yl)ethanol , furo[2,3-b]quinoline-2-methanol, 4-methoxy-alpha-methyl- , InChI=1S/C14H13NO3/c1-8(16)12-7-10-13(17-2)9-5-3-4-6-11(9)15-14(10)18-12/h3-8,16H,1-2H3 (INChI), KWXQJOZJRCIHHC-UHFFFAOYSA-N (InChI Key), InChI=1/C14H13NO3/c1-8(16)12-7-10-13(17-2)9-5-3-4-6-11(9)15-14(10)18-12/h3-8,16H,1-2H3 (InChI with fixed H layer), OC(c1oc2nc3ccccc3c(OC)c2c1)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018542
title: NMR data for 1,7-dimethyl 2,6-bis[(tert-butoxycarbonyl)amino]-2,3,4,6-tetradeoxyheptarate , heptaric acid, 2,3,4,6-tetradeoxy-2,6-bis[[(1,1-dimethylethoxy)carbonyl]amino]-, 1,7-dimethyl ester , InChI=1S/C19H34N2O9/c1-18(2,3)29-16(25)20-11(14(23)27-7)9-10-12(22)13(15(24)28-8)21-17(26)30-19(4,5)6/h11-13,22H,9-10H2,1-8H3,(H,20,25)(H,21,26) (INChI), RWZPITRQVGEGOO-UHFFFAOYSA-N (InChI Key), InChI=1/C19H34N2O9/c1-18(2,3)29-16(25)20-11(14(23)27-7)9-10-12(22)13(15(24)28-8)21-17(26)30-19(4,5)6/h11-13,22H,9-10H2,1-8H3,(H,20,25)(H,21,26)/f/h20-21H (InChI with fixed H layer), O=C(OC(C)(C)C)NC(C(=O)OC)CCC(O)C(NC(=O)OC(C)(C)C)C(=O)OC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018459
title: NMR data for methyl 3-(1-cyano-2-methoxy-2-oxoethyl)-3-ethyl-2-hydroxyindoline-1-carboxylate , 1H-indole-3-acetic acid, alpha-cyano-3-ethyl-2,3-dihydro-2-hydroxy-1-(methoxycarbonyl)-, methyl ester , InChI=1S/C16H18N2O5/c1-4-16(11(9-17)13(19)22-2)10-7-5-6-8-12(10)18(14(16)20)15(21)23-3/h5-8,11,14,20H,4H2,1-3H3 (INChI), RVUAEVVUFBZKIE-UHFFFAOYSA-N (InChI Key), InChI=1/C16H18N2O5/c1-4-16(11(9-17)13(19)22-2)10-7-5-6-8-12(10)18(14(16)20)15(21)23-3/h5-8,11,14,20H,4H2,1-3H3 (InChI with fixed H layer), N#CC(C(=O)OC)C1(c2ccccc2N(C(=O)OC)C1O)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10023596
title: NMR data for 2-hydroxy-3,4-dimethylcyclopent-2-en-1-one , 2-cyclopenten-1-one, 2-hydroxy-3,4-dimethyl- , InChI=1S/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4,9H,3H2,1-2H3 (INChI), GXUQPCUHTNAVRJ-UHFFFAOYSA-N (InChI Key), InChI=1/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4,9H,3H2,1-2H3 (InChI with fixed H layer), O=C1C(O)=C(C)C(C)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017056
title: NMR data for N-[(1E)-2-methylpropylidene]methanamine , methanamine, N-[(1E)-2-methylpropylidene]- , InChI=1S/C5H11N/c1-5(2)4-6-3/h4-5H,1-3H3/b6-4+ (INChI), FQIMPUOQPQNHRX-GQCTYLIASA-N (InChI Key), InChI=1/C5H11N/c1-5(2)4-6-3/h4-5H,1-3H3/b6-4+ (InChI with fixed H layer), N(=CC(C)C)C (SMILES), C([H])([H])([H])C([H])(C([H])([H])[H])C([H])=NC([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016182
title: NMR data for 3,4-dihydro-1H-isochromene , 1H-2-benzopyran, 3,4-dihydro- , InChI=1S/C5H9O2.ClHO4/c1-5-6-3-2-4-7-5;2-1(3,4)5/h2-4H2,1H3;(H,2,3,4,5)/q+1;/p-1 (INChI), JEPOBKCHPFCLPD-UHFFFAOYSA-M (InChI Key), InChI=1/C5H9O2.ClHO4/c1-5-6-3-2-4-7-5;2-1(3,4)5/h2-4H2,1H3;(H,2,3,4,5)/q+1;/p-1/fC5H9O2.ClO4/qm;-1 (InChI with fixed H layer), O=Cl(=O)(=O)[O-].O1CCCO[CH2+]1C (SMILES), C([H])([H])([H])[C+]1([H])([H])OC([H])([H])C([H])([H])C([H])([H])O1.Cl(=O)(=O)(=O)[O-] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018999
title: NMR data for N-[(7Z)-1-azabicyclo[4.1.0]hept-7-ylidene]methanamine , methanamine, N-[(7Z)-1-azabicyclo[4.1.0]hept-7-ylidene]- , InChI=1S/C7H12N2/c1-8-7-6-4-2-3-5-9(6)7/h6H,2-5H2,1H3/b8-7- (INChI), KGMYDXFAKXSZFV-FPLPWBNLSA-N (InChI Key), InChI=1/C7H12N2/c1-8-7-6-4-2-3-5-9(6)7/h6H,2-5H2,1H3/b8-7- (InChI with fixed H layer), N(=C1N2CCCCC12)C (SMILES), C([H])([H])([H])N=C1C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N21 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023068
title: NMR data for methyl 4,5-dimethyl-1-oxoindane-2-carboxylate , 1H-indene-2-carboxylic acid, 2,3-dihydro-4,5-dimethyl-1-oxo-, methyl ester , InChI=1S/C13H14O3/c1-7-4-5-9-10(8(7)2)6-11(12(9)14)13(15)16-3/h4-5,11H,6H2,1-3H3 (INChI), ZHHWUMXOPQWOTD-UHFFFAOYSA-N (InChI Key), InChI=1/C13H14O3/c1-7-4-5-9-10(8(7)2)6-11(12(9)14)13(15)16-3/h4-5,11H,6H2,1-3H3 (InChI with fixed H layer), O=C(OC)C1C(=O)c2ccc(c(c2C1)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023860
title: NMR data for 2-phenyl-2,3-dihydro-1-benzothiophene 1,1-dioxide , benzo[b]thiophene, 2,3-dihydro-2-phenyl-, 1,1-dioxide , InChI=1S/C14H12O2S/c15-17(16)13-9-5-4-8-12(13)10-14(17)11-6-2-1-3-7-11/h1-9,14H,10H2 (INChI), ZAHJDTFHKFYNNQ-UHFFFAOYSA-N (InChI Key), InChI=1/C14H12O2S/c15-17(16)13-9-5-4-8-12(13)10-14(17)11-6-2-1-3-7-11/h1-9,14H,10H2 (InChI with fixed H layer), O=S1(=O)c2ccccc2CC1c3ccccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022173
title: NMR data for 3-allyloctan-2-one , 2-octanone, 3-(2-propenyl)- , InChI=1S/C11H20O/c1-4-6-7-9-11(8-5-2)10(3)12/h5,11H,2,4,6-9H2,1,3H3 (INChI), IHJKZVWRMWBUEC-UHFFFAOYSA-N (InChI Key), InChI=1/C11H20O/c1-4-6-7-9-11(8-5-2)10(3)12/h5,11H,2,4,6-9H2,1,3H3 (InChI with fixed H layer), O=C(C)C(CC=C)CCCCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10016395
title: NMR data for bicyclo[3.1.0]hexane , bicyclo[3.1.0]hexane , InChI=1S/C6H10/c1-2-5-4-6(5)3-1/h5-6H,1-4H2 (INChI), JAPMJSVZDUYFKL-UHFFFAOYSA-N (InChI Key), InChI=1/C6H10/c1-2-5-4-6(5)3-1/h5-6H,1-4H2 (InChI with fixed H layer), C1CC2CC2C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018468
title: NMR data for (1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl (2Z)-2-methylbut-2-enoate , 2-butenoic acid, 2-methyl-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (2Z)- , InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3- (INChI), VYUQPLFRNDQDHW-OQFOIZHKSA-N (InChI Key), InChI=1/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3- (InChI with fixed H layer), O=C(OCC1=CCN2CCC(O)C12)C(=CC)C (SMILES), C([H])([H])([H])C([H])=C(C([H])([H])[H])C(=O)OC([H])([H])C1=C([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])(C12[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023820
title: NMR data for methyl 6'-chloro-5'-formyl-2'-methyl-1',4'-dihydro-3,4'-bipyridine-3'-carboxylate , [3,4'-bipyridine]-3'-carboxylic acid, 6'-chloro-5'-formyl-1',4'-dihydro-2'-methyl-, methyl ester , InChI=1S/C14H13ClN2O3/c1-8-11(14(19)20-2)12(9-4-3-5-16-6-9)10(7-18)13(15)17-8/h3-7,12,17H,1-2H3 (INChI), QJGVXPDRXZXNTN-UHFFFAOYSA-N (InChI Key), InChI=1/C14H13ClN2O3/c1-8-11(14(19)20-2)12(9-4-3-5-16-6-9)10(7-18)13(15)17-8/h3-7,12,17H,1-2H3 (InChI with fixed H layer), O=CC1=C(Cl)NC(=C(C(=O)OC)C1c2cnccc2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016806
title: NMR data for 2-mercaptosuccinic acid , butanedioic acid, 2-mercapto- , InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8) (INChI), NJRXVEJTAYWCQJ-UHFFFAOYSA-N (InChI Key), InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/f/h5,7H (InChI with fixed H layer), O=C(O)CC(S)C(=O)O (SMILES)
DOI: 10.18716/nmrshiftdb2/10022774
title: NMR data for 2,5-bis[(E)-2-phenylvinyl]phenyl 3,7-dimethyloctyl sulfone , benzene, 2-[(3,7-dimethyloctyl)sulfonyl]-1,4-bis[(E)-2-phenylethenyl]- , InChI=1S/C32H38O2S/c1-26(2)11-10-12-27(3)23-24-35(33,34)32-25-30(18-17-28-13-6-4-7-14-28)20-22-31(32)21-19-29-15-8-5-9-16-29/h4-9,13-22,25-27H,10-12,23-24H2,1-3H3/b18-17+,21-19+ (INChI), ARGKNPOICYXJRY-PHVXBZEFSA-N (InChI Key), InChI=1/C32H38O2S/c1-26(2)11-10-12-27(3)23-24-35(33,34)32-25-30(18-17-28-13-6-4-7-14-28)20-22-31(32)21-19-29-15-8-5-9-16-29/h4-9,13-22,25-27H,10-12,23-24H2,1-3H3/b18-17+,21-19+ (InChI with fixed H layer), O=S(=O)(c1cc(C=Cc2ccccc2)ccc1C=Cc3ccccc3)CCC(C)CCCC(C)C (SMILES), C([H])([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])S(=O)(=O)C1=C([H])C(=C([H])C([H])=C1C([H])=C([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])=C([H])C3=C([H])C([H])=C([H])C([H])=C3[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016408
title: NMR data for tricyclo[3.2.1.0~2,7~]octane , tricyclo[3.2.1.0~2,7~]octane , InChI=1S/C8H12/c1-2-6-7-3-5(1)4-8(6)7/h5-8H,1-4H2 (INChI), UMOBBYYPUXMHTB-UHFFFAOYSA-N (InChI Key), InChI=1/C8H12/c1-2-6-7-3-5(1)4-8(6)7/h5-8H,1-4H2 (InChI with fixed H layer), C1CC2C3CC1CC23 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017663
title: NMR data for 3-ethyl-2-(2,3,4,9-tetrahydro-1H-beta-carbolin-1-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine , indolo[2,3-a]quinolizine, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-2-[(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]- , InChI=1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3 (INChI), BYHWAEAVIGYEBJ-UHFFFAOYSA-N (InChI Key), InChI=1/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3 (InChI with fixed H layer), c1ccc2c(c1)[nH]c3c2CCNC3CC4CC5c6[nH]c7ccccc7c6CCN5CC4CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10021834
title: NMR data for 4,4'-{[2,5-bis(octyloxy)-1,4-phenylene]bis[(E)ethene-2,1-diyl-4,1-phenylene(E)ethene-2,1-diyl]}dibenzonitrile , benzonitrile, 4,4'-[[2,5-bis(octyloxy)-1,4-phenylene]bis[(E)-2,1-ethenediyl-4,1-phenylene(E)-2,1-ethenediyl]]bis- , InChI=1S/C56H60N2O2/c1-3-5-7-9-11-13-39-59-55-41-54(38-36-50-25-21-46(22-26-50)16-18-48-29-33-52(44-58)34-30-48)56(60-40-14-12-10-8-6-4-2)42-53(55)37-35-49-23-19-45(20-24-49)15-17-47-27-31-51(43-57)32-28-47/h15-38,41-42H,3-14,39-40H2,1-2H3/b17-15+,18-16+,37-35+,38-36+ (INChI), BDTBWSACDFFYEW-TXAZMXJDSA-N (InChI Key), InChI=1/C56H60N2O2/c1-3-5-7-9-11-13-39-59-55-41-54(38-36-50-25-21-46(22-26-50)16-18-48-29-33-52(44-58)34-30-48)56(60-40-14-12-10-8-6-4-2)42-53(55)37-35-49-23-19-45(20-24-49)15-17-47-27-31-51(43-57)32-28-47/h15-38,41-42H,3-14,39-40H2,1-2H3/b17-15+,18-16+,37-35+,38-36+ (InChI with fixed H layer), N#Cc1ccc(cc1)C=Cc2ccc(cc2)C=Cc3cc(OCCCCCCCC)c(C=Cc4ccc(C=Cc5ccc(C#N)cc5)cc4)cc3OCCCCCCCC (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([H])C(=C(C([H])=C1C([H])=C([H])C2=C([H])C([H])=C(C([H])=C([H])C3=C([H])C([H])=C(C([H])=C3[H])C#N)C([H])=C2[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([H])=C([H])C4=C([H])C([H])=C(C([H])=C([H])C5=C([H])C([H])=C(C([H])=C5[H])C#N)C([H])=C4[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018583
title: NMR data for methyl 7-bromo-6-fluoro-2,3-didehydroaspidospermidine-3-carboxylate , aspidospermidine-3-carboxylic acid, 7-bromo-2,3-didehydro-6-fluoro-, methyl ester , InChI=1S/C21H24BrFN2O2/c1-3-20-10-12(18(26)27-2)17-21(13-6-4-5-7-15(13)24-17)8-9-25(19(20)21)11-14(22)16(20)23/h4-7,14,16,19,24H,3,8-11H2,1-2H3 (INChI), OOZFJETWLZQAPJ-UHFFFAOYSA-N (InChI Key), InChI=1/C21H24BrFN2O2/c1-3-20-10-12(18(26)27-2)17-21(13-6-4-5-7-15(13)24-17)8-9-25(19(20)21)11-14(22)16(20)23/h4-7,14,16,19,24H,3,8-11H2,1-2H3 (InChI with fixed H layer), O=C(OC)C1=C2Nc3ccccc3C24CCN5CC(Br)C(F)C(C1)(CC)C54 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021818
title: NMR data for 4-hydroxyphenyl hexopyranoside , hexopyranoside, 4-hydroxyphenyl , InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2 (INChI), BJRNKVDFDLYUGJ-UHFFFAOYSA-N (InChI Key), InChI=1/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2 (InChI with fixed H layer), Oc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1 (SMILES)