cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10023268
title: NMR data for 3-isobutyl-1,3-dihydro-2H-indol-2-one , 2H-indol-2-one, 1,3-dihydro-3-(2-methylpropyl)- , InChI=1S/C12H15NO/c1-8(2)7-10-9-5-3-4-6-11(9)13-12(10)14/h3-6,8,10H,7H2,1-2H3,(H,13,14) (INChI), UHNMEXRCASTLJV-UHFFFAOYSA-N (InChI Key), InChI=1/C12H15NO/c1-8(2)7-10-9-5-3-4-6-11(9)13-12(10)14/h3-6,8,10H,7H2,1-2H3,(H,13,14)/f/h13H (InChI with fixed H layer), O=C1Nc2ccccc2C1CC(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018478
title: NMR data for 3,4,4a,4b,5,6,8a,8b-octahydrobiphenylene-2,7-diyl diacetate , 2,7-biphenylenediol, 3,4,4a,4b,5,6,8a,8b-octahydro-, diacetate , InChI=1S/C16H20O4/c1-9(17)19-11-3-5-13-14-6-4-12(20-10(2)18)8-16(14)15(13)7-11/h7-8,13-16H,3-6H2,1-2H3 (INChI), LBOAVYRHIKJISX-UHFFFAOYSA-N (InChI Key), InChI=1/C16H20O4/c1-9(17)19-11-3-5-13-14-6-4-12(20-10(2)18)8-16(14)15(13)7-11/h7-8,13-16H,3-6H2,1-2H3 (InChI with fixed H layer), O=C(OC1=CC2C3C=C(OC(=O)C)CCC3C2CC1)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018207
title: NMR data for ethyl 5-methoxy-1-(4-methoxyphenyl)-2-oxo-1,2-dihydropyrrolo[4,3,2-ij]isoquinoline-7-carboxylate , pyrrolo[4,3,2-ij]isoquinoline-7-carboxylic acid, 1,2-dihydro-5-methoxy-1-(4-methoxyphenyl)-2-oxo-, ethyl ester , InChI=1S/C21H18N2O5/c1-4-28-21(25)16-11-15-17(27-3)10-9-14-18(15)19(22-16)23(20(14)24)12-5-7-13(26-2)8-6-12/h5-11H,4H2,1-3H3 (INChI), RNHFGBGFSARWCM-UHFFFAOYSA-N (InChI Key), InChI=1/C21H18N2O5/c1-4-28-21(25)16-11-15-17(27-3)10-9-14-18(15)19(22-16)23(20(14)24)12-5-7-13(26-2)8-6-12/h5-11H,4H2,1-3H3 (InChI with fixed H layer), O=C(OCC)c1nc2c3c(ccc(OC)c3c1)C(=O)N2c4ccc(OC)cc4 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019148
title: NMR data for 1,2,13,13a-tetrahydro-6H-pyrido[1',2':4,5]pyrazino[1,2-a]benzimidazol-3(4H)-one , 6H-pyrido[1',2':4,5]pyrazino[1,2-a]benzimidazol-3(4H)-one, 1,2,13,13a-tetrahydro-, (13aR)- , InChI=1S/C14H15N3O/c18-11-6-5-10-7-17-13-4-2-1-3-12(13)15-14(17)9-16(10)8-11/h1-4,10H,5-9H2/t10-/m1/s1 (INChI), MYHAOFFWMMQZGV-SNVBAGLBSA-N (InChI Key), InChI=1/C14H15N3O/c18-11-6-5-10-7-17-13-4-2-1-3-12(13)15-14(17)9-16(10)8-11/h1-4,10H,5-9H2/t10-/m1/s1 (InChI with fixed H layer), O=C1CN2Cc3nc4ccccc4n3CC2CC1 (SMILES), C1([H])=C([H])C2=C(C([H])=C1[H])N3C([H])([H])C4([H])C([H])([H])C([H])([H])C(=O)C([H])([H])N4C([H])([H])C3=N2 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016296
title: NMR data for 1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene , cyclohexene, 1-methyl-4-(5-methyl-1-methylene-4-hexenyl)- , InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3 (INChI), XZRVRYFILCSYSP-UHFFFAOYSA-N (InChI Key), InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3 (InChI with fixed H layer), C=C(CCC=C(C)C)C1CC=C(C)CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017970
title: NMR data for 3-(bromomethyl)-7-[(3Z)-1-chlorohex-3-en-5-yn-1-yl]-2-ethyl-2,3,6,7-tetrahydrooxepine , oxepin, 3-(bromomethyl)-7-[(3Z)-1-chloro-3-hexen-5-ynyl]-2-ethyl-2,3,6,7-tetrahydro- , InChI=1S/C15H20BrClO/c1-3-5-6-9-13(17)15-10-7-8-12(11-16)14(4-2)18-15/h1,5-8,12-15H,4,9-11H2,2H3/b6-5- (INChI), LSMGDYUAQNGEIV-WAYWQWQTSA-N (InChI Key), InChI=1/C15H20BrClO/c1-3-5-6-9-13(17)15-10-7-8-12(11-16)14(4-2)18-15/h1,5-8,12-15H,4,9-11H2,2H3/b6-5- (InChI with fixed H layer), ClC(CC=CC#C)C1OC(CC)C(C=CC1)CBr (SMILES), C([H])#CC([H])=C([H])C([H])([H])C([H])(C1([H])C([H])([H])C([H])=C([H])C([H])(C([H])([H])Br)C([H])(C([H])([H])C([H])([H])[H])O1)Cl (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022740
title: NMR data for pent-4-en-1-yl 2,3,4,6-tetra-O-acetyl-1-thiohexopyranoside , hexopyranoside, 4-pentenyl 1-thio-, tetraacetate , InChI=1S/C19H28O9S/c1-6-7-8-9-29-19-18(27-14(5)23)17(26-13(4)22)16(25-12(3)21)15(28-19)10-24-11(2)20/h6,15-19H,1,7-10H2,2-5H3 (INChI), CRUBBTWAVYAYRJ-UHFFFAOYSA-N (InChI Key), InChI=1/C19H28O9S/c1-6-7-8-9-29-19-18(27-14(5)23)17(26-13(4)22)16(25-12(3)21)15(28-19)10-24-11(2)20/h6,15-19H,1,7-10H2,2-5H3 (InChI with fixed H layer), O=C(OCC1OC(SCCCC=C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018288
title: NMR data for 1,1',1''-(1,3,5-trimethyl-2,6,8-trioxabicyclo[3.2.1]oct-3-ene-4,7,7-triyl)triethanone , ethanone, 1,1',1''-(1,3,5-trimethyl-2,6,8-trioxabicyclo[3.2.1]oct-3-en-4-yl-7-ylidene)tris- , InChI=1S/C14H18O6/c1-7(15)11-8(2)18-13(6)14(9(3)16,10(4)17)20-12(11,5)19-13/h1-6H3 (INChI), KRVMQGKEQGFKDT-UHFFFAOYSA-N (InChI Key), InChI=1/C14H18O6/c1-7(15)11-8(2)18-13(6)14(9(3)16,10(4)17)20-12(11,5)19-13/h1-6H3 (InChI with fixed H layer), O=C(C1=C(OC2(OC1(OC2(C(=O)C)C(=O)C)C)C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017798
title: NMR data for 9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl tropate , benzeneacetic acid, alpha-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl ester , InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3 (INChI), STECJAGHUSJQJN-UHFFFAOYSA-N (InChI Key), InChI=1/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3 (InChI with fixed H layer), O=C(OC1CC2N(C)C(C1)C3OC32)C(c4ccccc4)CO (SMILES)
DOI: 10.18716/nmrshiftdb2/10023369
title: NMR data for 2,3-dihydro-1-benzothiophene 1-oxide , benzo[b]thiophene, 2,3-dihydro-, 1-oxide , InChI=1S/C8H8OS/c9-10-6-5-7-3-1-2-4-8(7)10/h1-4H,5-6H2 (INChI), SEVVNKCOTVRNNP-UHFFFAOYSA-N (InChI Key), InChI=1/C8H8OS/c9-10-6-5-7-3-1-2-4-8(7)10/h1-4H,5-6H2 (InChI with fixed H layer), O=S1c2ccccc2CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018458
title: NMR data for methyl (3Z)-5-bromo-3-(1-cyano-2-methoxy-2-oxoethylidene)-2-hydroxyindoline-1-carboxylate , 1H-indole-1-carboxylic acid, 5-bromo-3-(1-cyano-2-methoxy-2-oxoethylidene)-2,3-dihydro-2-hydroxy-, methyl ester, (3Z)- , InChI=1S/C14H11BrN2O5/c1-21-13(19)9(6-16)11-8-5-7(15)3-4-10(8)17(12(11)18)14(20)22-2/h3-5,12,18H,1-2H3/b11-9- (INChI), KHGGSIWYPBTUCP-LUAWRHEFSA-N (InChI Key), InChI=1/C14H11BrN2O5/c1-21-13(19)9(6-16)11-8-5-7(15)3-4-10(8)17(12(11)18)14(20)22-2/h3-5,12,18H,1-2H3/b11-9- (InChI with fixed H layer), N#CC(C(=O)OC)=C1c2cc(Br)ccc2N(C(=O)OC)C1O (SMILES), C([H])([H])([H])OC(=O)C(=C1C2=C([H])C(=C([H])C([H])=C2N(C1([H])O[H])C(=O)OC([H])([H])[H])Br)C#N (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019080
title: NMR data for ethyl (9E)-9-benzylidene-7-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine-3-carboxylate , 4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid, 6,7,8,9-tetrahydro-7-methyl-4-oxo-9-(phenylmethylene)-, ethyl ester, (9E)- , InChI=1S/C19H20N2O3/c1-3-24-19(23)16-11-20-17-15(10-14-7-5-4-6-8-14)9-13(2)12-21(17)18(16)22/h4-8,10-11,13H,3,9,12H2,1-2H3/b15-10+ (INChI), DSAIVCKNTUKYDE-XNTDXEJSSA-N (InChI Key), InChI=1/C19H20N2O3/c1-3-24-19(23)16-11-20-17-15(10-14-7-5-4-6-8-14)9-13(2)12-21(17)18(16)22/h4-8,10-11,13H,3,9,12H2,1-2H3/b15-10+ (InChI with fixed H layer), O=C(OCC)C1=CN=C2C(=Cc3ccccc3)CC(C)CN2C1=O (SMILES), C([H])([H])([H])C([H])([H])OC(=O)C1=C([H])N=C2C(=C([H])C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])N2C1=O (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017590
title: NMR data for 3-hydroxypropyl 4-ethylcyclohexa-2,4-diene-1-carboxylate , 2,4-cyclohexadiene-1-carboxylic acid, 4-ethyl-, 3-hydroxypropyl ester , InChI=1S/C12H18O3/c1-2-10-4-6-11(7-5-10)12(14)15-9-3-8-13/h4-6,11,13H,2-3,7-9H2,1H3 (INChI), GWHOTFSDSUYRSO-UHFFFAOYSA-N (InChI Key), InChI=1/C12H18O3/c1-2-10-4-6-11(7-5-10)12(14)15-9-3-8-13/h4-6,11,13H,2-3,7-9H2,1H3 (InChI with fixed H layer), O=C(OCCCO)C1C=CC(=CC1)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018131
title: NMR data for 4-methoxy-1-(2-S-methyl-2-thiopentofuranosyl)pyrimidin-2(1H)-one , 2(1H)-pyrimidinone, 4-methoxy-1-(2-S-methyl-2-thiopentofuranosyl)- , InChI=1S/C11H16N2O5S/c1-17-7-3-4-13(11(16)12-7)10-9(19-2)8(15)6(5-14)18-10/h3-4,6,8-10,14-15H,5H2,1-2H3 (INChI), UUZFVATXGVJLCW-UHFFFAOYSA-N (InChI Key), InChI=1/C11H16N2O5S/c1-17-7-3-4-13(11(16)12-7)10-9(19-2)8(15)6(5-14)18-10/h3-4,6,8-10,14-15H,5H2,1-2H3 (InChI with fixed H layer), O=C1N=C(OC)C=CN1C2OC(CO)C(O)C2SC (SMILES)
DOI: 10.18716/nmrshiftdb2/10023814
title: NMR data for 3,7-dichloro-10-(4-methoxybenzyl)-5-propyl-5,10-dihydropyridazino[4',3':5,6]pyrazino[2,3-c]pyridazine (non-preferred name) , 6,7-diazaspiro[3.5]non-7-ene, 6-acetyl-5-chloro-8-(2-chloroethyl)- , InChI=1S/C19H18Cl2N6O/c1-3-8-26-14-9-16(20)22-24-18(14)27(19-15(26)10-17(21)23-25-19)11-12-4-6-13(28-2)7-5-12/h4-7,9-10H,3,8,11H2,1-2H3 (INChI), DDWBCMXEKBDBBU-UHFFFAOYSA-N (InChI Key), InChI=1/C19H18Cl2N6O/c1-3-8-26-14-9-16(20)22-24-18(14)27(19-15(26)10-17(21)23-25-19)11-12-4-6-13(28-2)7-5-12/h4-7,9-10H,3,8,11H2,1-2H3 (InChI with fixed H layer), Clc1nnc2c(c1)N(c3cc(Cl)nnc3N2Cc4ccc(OC)cc4)CCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10015863
title: NMR data for N,N,N',N'-tetramethylethylene-1,1-diamine , 1,1-ethenediamine, N,N,N',N'-tetramethyl- , InChI=1S/C6H14N2/c1-6(7(2)3)8(4)5/h1H2,2-5H3 (INChI), IRZPOGNEUZKUTG-UHFFFAOYSA-N (InChI Key), InChI=1/C6H14N2/c1-6(7(2)3)8(4)5/h1H2,2-5H3 (InChI with fixed H layer), C=C(N(C)C)N(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018618
title: NMR data for 3,4-anhydro-1,5-dideoxy-4-(4-methylpent-3-en-1-yl)pent-2-ulose , 2-pentulose, 3,4-anhydro-1,5-dideoxy-4-C-(4-methyl-3-pentenyl)- , InChI=1S/C11H18O2/c1-8(2)6-5-7-11(4)10(13-11)9(3)12/h6,10H,5,7H2,1-4H3 (INChI), YWQNFPUNGUYGSJ-UHFFFAOYSA-N (InChI Key), InChI=1/C11H18O2/c1-8(2)6-5-7-11(4)10(13-11)9(3)12/h6,10H,5,7H2,1-4H3 (InChI with fixed H layer), O=C(C)C1OC1(C)CCC=C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023005
title: NMR data for 1,6-dichloro-7,7-difluoro-3,4-dimethylbicyclo[4.1.0]hept-3-ene , bicyclo[4.1.0]hept-3-ene, 1,6-dichloro-7,7-difluoro-3,4-dimethyl- , InChI=1S/C9H10Cl2F2/c1-5-3-7(10)8(11,4-6(5)2)9(7,12)13/h3-4H2,1-2H3 (INChI), YGJSUTAXQYCQMI-UHFFFAOYSA-N (InChI Key), InChI=1/C9H10Cl2F2/c1-5-3-7(10)8(11,4-6(5)2)9(7,12)13/h3-4H2,1-2H3 (InChI with fixed H layer), FC1(F)C2(Cl)CC(=C(C)CC12Cl)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019241
title: NMR data for 8a-methylhexahydro-5H-[1,3]oxazolo[3,2-a]pyridin-5-one , 5H-oxazolo[3,2-a]pyridin-5-one, hexahydro-8a-methyl- , InChI=1S/C8H13NO2/c1-8-4-2-3-7(10)9(8)5-6-11-8/h2-6H2,1H3 (INChI), OLXVJGMRAUCRKQ-UHFFFAOYSA-N (InChI Key), InChI=1/C8H13NO2/c1-8-4-2-3-7(10)9(8)5-6-11-8/h2-6H2,1H3 (InChI with fixed H layer), O=C1N2CCOC2(C)CCC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018893
title: NMR data for 3,4,9,9a-tetrahydro-2H,6H-thiopyrano[1,2-a][1,3]dithiin-5-ium , 2H,6H-thiopyrano[1,2-a][1,3]dithiin-5-ium, 3,4,9,9a-tetrahydro- , InChI=1S/C8H13S2/c1-2-6-10-7-3-5-9-8(10)4-1/h1-2,8H,3-7H2/q+1 (INChI), CEKAJZPQBYOOIU-UHFFFAOYSA-N (InChI Key), InChI=1/C8H13S2/c1-2-6-10-7-3-5-9-8(10)4-1/h1-2,8H,3-7H2/q+1 (InChI with fixed H layer), S1CCC[S+]2CC=CCC12 (SMILES), C1([H])=C([H])C([H])([H])[S+]2C([H])([H])C([H])([H])C([H])([H])SC2([H])C1([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016587
title: NMR data for tricyclo[6.2.0.0~3,6~]deca-1(8),2,6-triene , tricyclo[6.2.0.0~3,6~]deca-1,3(6),7-triene , InChI=1S/C10H10/c1-2-8-6-10-4-3-9(10)5-7(1)8/h5-6H,1-4H2 (INChI), DSRWYKDJQBPSKP-UHFFFAOYSA-N (InChI Key), InChI=1/C10H10/c1-2-8-6-10-4-3-9(10)5-7(1)8/h5-6H,1-4H2 (InChI with fixed H layer), c1c2c(cc3c1CC3)CC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022758
title: NMR data for methyl 4,7,8,9-tetra-O-acetyl-5-(acetylamino)-2-O-[(allylamino)carbonyl]-3,5-dideoxynon-2-ulopyranosonate , 2-nonulopyranosonic acid, 5-(acetylamino)-3,5-dideoxy-, methyl ester, 4,7,8,9-tetraacetate 2-(2-propenylcarbamate) , InChI=1S/C24H34N2O14/c1-8-9-25-23(33)40-24(22(32)34-7)10-17(36-14(4)29)19(26-12(2)27)21(39-24)20(38-16(6)31)18(37-15(5)30)11-35-13(3)28/h8,17-21H,1,9-11H2,2-7H3,(H,25,33)(H,26,27) (INChI), YVBSPWNQZFDHJC-UHFFFAOYSA-N (InChI Key), InChI=1/C24H34N2O14/c1-8-9-25-23(33)40-24(22(32)34-7)10-17(36-14(4)29)19(26-12(2)27)21(39-24)20(38-16(6)31)18(37-15(5)30)11-35-13(3)28/h8,17-21H,1,9-11H2,2-7H3,(H,25,33)(H,26,27)/f/h25-26H (InChI with fixed H layer), O=C(OC1(OC(C(OC(=O)C)C(OC(=O)C)COC(=O)C)C(NC(=O)C)C(OC(=O)C)C1)C(=O)OC)NCC=C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016861
title: NMR data for dimethyl 2-propylsuccinate , butanedioic acid, 2-propyl-, dimethyl ester , InChI=1S/C9H16O4/c1-4-5-7(9(11)13-3)6-8(10)12-2/h7H,4-6H2,1-3H3 (INChI), LKXFCVUTWDZSFI-UHFFFAOYSA-N (InChI Key), InChI=1/C9H16O4/c1-4-5-7(9(11)13-3)6-8(10)12-2/h7H,4-6H2,1-3H3 (InChI with fixed H layer), O=C(OC)CC(C(=O)OC)CCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018375
title: NMR data for 3,7,7-trimethylbicyclo[4.1.0]hept-3-ene , bicyclo[4.1.0]hept-3-ene, 3,7,7-trimethyl- , InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 (INChI), BQOFWKZOCNGFEC-UHFFFAOYSA-N (InChI Key), InChI=1/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 (InChI with fixed H layer), C1=C(C)CC2C(C1)C2(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022426
title: NMR data for [(4-methylphenyl)amino](phenyl)acetonitrile , benzeneacetonitrile, alpha-[(4-methylphenyl)amino]- , InChI=1S/C15H14N2/c1-12-7-9-14(10-8-12)17-15(11-16)13-5-3-2-4-6-13/h2-10,15,17H,1H3 (INChI), XECYKIVQTHEAFN-UHFFFAOYSA-N (InChI Key), InChI=1/C15H14N2/c1-12-7-9-14(10-8-12)17-15(11-16)13-5-3-2-4-6-13/h2-10,15,17H,1H3 (InChI with fixed H layer), N#CC(Nc1ccc(cc1)C)c2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019097
title: NMR data for rel-(2s,3aR,6aS)-2-phenyloctahydropentalene , pentalene, octahydro-2-phenyl-, (3aR,6aS)- , InChI=1S/C14H18/c1-2-5-11(6-3-1)14-9-12-7-4-8-13(12)10-14/h1-3,5-6,12-14H,4,7-10H2/t12-,13+,14- (INChI), RZWGXUXOOMWSDU-BTTYYORXSA-N (InChI Key), InChI=1/C14H18/c1-2-5-11(6-3-1)14-9-12-7-4-8-13(12)10-14/h1-3,5-6,12-14H,4,7-10H2/t12-,13+,14- (InChI with fixed H layer), c1ccc(cc1)C2CC3CCCC3C2 (SMILES), C1([H])=C([H])C([H])=C(C([H])=C1[H])C2([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])([H])C3([H])C2([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023070
title: NMR data for methyl 4,7-dimethyl-1-oxoindane-2-carboxylate , 1H-indene-2-carboxylic acid, 2,3-dihydro-4,7-dimethyl-1-oxo-, methyl ester , InChI=1S/C13H14O3/c1-7-4-5-8(2)11-9(7)6-10(12(11)14)13(15)16-3/h4-5,10H,6H2,1-3H3 (INChI), KWCZGIDDMXESID-UHFFFAOYSA-N (InChI Key), InChI=1/C13H14O3/c1-7-4-5-8(2)11-9(7)6-10(12(11)14)13(15)16-3/h4-5,10H,6H2,1-3H3 (InChI with fixed H layer), O=C(OC)C1C(=O)c2c(ccc(c2C1)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021164
title: NMR data for 2-methoxy-14-methyl-5,6-dihydro-3H-5,11b-(epiminoethano)phenanthro[2,3-d][1,3]dioxol-3-one , 3H-5,11b-(iminoethano)phenanthro[2,3-d][1,3]dioxol-3-one, 5,6-dihydro-2-methoxy-14-methyl-, (11bS)- , InChI=1S/C19H19NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14H,3-5,10H2,1-2H3/t14?,19-/m0/s1 (INChI), HTAGIZQYGRLQQX-PKDNWHCCSA-N (InChI Key), InChI=1/C19H19NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14H,3-5,10H2,1-2H3/t14?,19-/m0/s1 (InChI with fixed H layer), O=C1C=C2C3N(C)CCC2(C=C1OC)c4cc5OCOc5cc4C3 (SMILES), C([H])([H])([H])N1C([H])([H])C([H])([H])C23C([H])=C(C(=O)C([H])=C3C1([H])C([H])([H])C4=C2C([H])=C5C(=C4[H])OC([H])([H])O5)OC([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022946
title: NMR data for 4-benzyl-1,3-oxazolidine-2-thione , 2-oxazolidinethione, 4-(phenylmethyl)- , InChI=1S/C10H11NOS/c13-10-11-9(7-12-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,13) (INChI), WJSUXYCBZFLXIK-UHFFFAOYSA-N (InChI Key), InChI=1/C10H11NOS/c13-10-11-9(7-12-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,13)/f/h11H (InChI with fixed H layer), S=C1OCC(N1)Cc2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018990
title: NMR data for 3-benzyl-1-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane , 7-oxa-3-azabicyclo[4.1.0]heptane, 1-ethyl-3-(phenylmethyl)- , InChI=1S/C14H19NO/c1-2-14-11-15(9-8-13(14)16-14)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3 (INChI), OKMULPGXZFCUMJ-UHFFFAOYSA-N (InChI Key), InChI=1/C14H19NO/c1-2-14-11-15(9-8-13(14)16-14)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3 (InChI with fixed H layer), O1C2CCN(Cc3ccccc3)CC12CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018449
title: NMR data for methyl N-benzoyl-3-(3-thienyl)alaninate , 3-thiophenepropanoic acid, alpha-(benzoylamino)-, methyl ester , InChI=1S/C15H15NO3S/c1-19-15(18)13(9-11-7-8-20-10-11)16-14(17)12-5-3-2-4-6-12/h2-8,10,13H,9H2,1H3,(H,16,17) (INChI), NFYJCHYEJLYGRU-UHFFFAOYSA-N (InChI Key), InChI=1/C15H15NO3S/c1-19-15(18)13(9-11-7-8-20-10-11)16-14(17)12-5-3-2-4-6-12/h2-8,10,13H,9H2,1H3,(H,16,17)/f/h16H (InChI with fixed H layer), O=C(OC)C(NC(=O)c1ccccc1)Cc2cscc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023823
title: NMR data for ethyl 6-chloro-5-formyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate , 3-pyridinecarboxylic acid, 6-chloro-5-formyl-1,4-dihydro-2-methyl-4-(3-nitrophenyl)-, ethyl ester , InChI=1S/C16H15ClN2O5/c1-3-24-16(21)13-9(2)18-15(17)12(8-20)14(13)10-5-4-6-11(7-10)19(22)23/h4-8,14,18H,3H2,1-2H3 (INChI), ONMPIYANFUSJSY-UHFFFAOYSA-N (InChI Key), InChI=1/C16H15ClN2O5/c1-3-24-16(21)13-9(2)18-15(17)12(8-20)14(13)10-5-4-6-11(7-10)19(22)23/h4-8,14,18H,3H2,1-2H3 (InChI with fixed H layer), O=CC1=C(Cl)NC(=C(C(=O)OCC)C1c2cccc(c2)[N+](=O)[O-])C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018870
title: NMR data for 3-[(E)-2-ethoxyvinyl]-1-ethyl-2-methyl-3-phenyl-2,3,4,5-tetrahydro-1H-benzo[g]indole , 1H-benz[g]indole, 3-[(E)-2-ethoxyethenyl]-1-ethyl-2,3,4,5-tetrahydro-2-methyl-3-phenyl- , InChI=1S/C25H29NO/c1-4-26-19(3)25(17-18-27-5-2,21-12-7-6-8-13-21)23-16-15-20-11-9-10-14-22(20)24(23)26/h6-14,17-19H,4-5,15-16H2,1-3H3/b18-17+ (INChI), CWQQMJCIHIRTHU-ISLYRVAYSA-N (InChI Key), InChI=1/C25H29NO/c1-4-26-19(3)25(17-18-27-5-2,21-12-7-6-8-13-21)23-16-15-20-11-9-10-14-22(20)24(23)26/h6-14,17-19H,4-5,15-16H2,1-3H3/b18-17+ (InChI with fixed H layer), O(C=CC1(c2ccccc2)C3=C(c4ccccc4CC3)N(CC)C1C)CC (SMILES), C([H])([H])([H])C([H])([H])N1C([H])(C([H])([H])[H])C(C([H])=C([H])OC([H])([H])C([H])([H])[H])(C2=C([H])C([H])=C([H])C([H])=C2[H])C3=C1C4=C(C([H])=C([H])C([H])=C4[H])C([H])([H])C3([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016847
title: NMR data for methyl 2,3-dichloropropanoate , propanoic acid, 2,3-dichloro-, methyl ester , InChI=1S/C4H6Cl2O2/c1-8-4(7)3(6)2-5/h3H,2H2,1H3 (INChI), OFHMODDLBXETIK-UHFFFAOYSA-N (InChI Key), InChI=1/C4H6Cl2O2/c1-8-4(7)3(6)2-5/h3H,2H2,1H3 (InChI with fixed H layer), O=C(OC)C(Cl)CCl (SMILES)
DOI: 10.18716/nmrshiftdb2/10018116
title: NMR data for 6-(allylthio)-4-oxo-2-(2-thienyl)-3,4-dihydro-2H-thiopyran-5-carbaldehyde , 2H-thiopyran-5-carboxaldehyde, 3,4-dihydro-4-oxo-6-(2-propenylthio)-2-(2-thienyl)- , InChI=1S/C13H12O2S3/c1-2-5-17-13-9(8-14)10(15)7-12(18-13)11-4-3-6-16-11/h2-4,6,8,12H,1,5,7H2 (INChI), ZVGONLQEIQEOSI-UHFFFAOYSA-N (InChI Key), InChI=1/C13H12O2S3/c1-2-5-17-13-9(8-14)10(15)7-12(18-13)11-4-3-6-16-11/h2-4,6,8,12H,1,5,7H2 (InChI with fixed H layer), O=CC1=C(SCC=C)SC(c2sccc2)CC1=O (SMILES)
DOI: 10.18716/nmrshiftdb2/10022748
title: NMR data for 2,6-bis(4-hydroxy-3-methoxybenzylidene)-3-methylcyclohexanone , cyclohexanone, 2,6-bis[(4-hydroxy-3-methoxyphenyl)methylene]-3-methyl- , InChI=1S/C23H24O5/c1-14-4-7-17(10-15-5-8-19(24)21(12-15)27-2)23(26)18(14)11-16-6-9-20(25)22(13-16)28-3/h5-6,8-14,24-25H,4,7H2,1-3H3/b17-10+,18-11+ (INChI), LHHLLEZGFGECMJ-ODPUSEOTSA-N (InChI Key), InChI=1/C23H24O5/c1-14-4-7-17(10-15-5-8-19(24)21(12-15)27-2)23(26)18(14)11-16-6-9-20(25)22(13-16)28-3/h5-6,8-14,24-25H,4,7H2,1-3H3/b17-10+,18-11+ (InChI with fixed H layer), O=C1C(=Cc2ccc(O)c(OC)c2)CCC(C1=Cc3ccc(O)c(OC)c3)C (SMILES), C([H])([H])([H])C1([H])C([H])([H])C([H])([H])C(=C([H])C2=C([H])C([H])=C(C(=C2[H])OC([H])([H])[H])O[H])C(=O)C1=C([H])C3=C([H])C([H])=C(C(=C3[H])OC([H])([H])[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10015821
title: NMR data for bicyclo[2.2.1]hept-5-en-2-one , bicyclo[2.2.1]hept-5-en-2-one , InChI=1S/C7H8O/c8-7-4-5-1-2-6(7)3-5/h1-2,5-6H,3-4H2 (INChI), HUQXEIFQYCVOPD-UHFFFAOYSA-N (InChI Key), InChI=1/C7H8O/c8-7-4-5-1-2-6(7)3-5/h1-2,5-6H,3-4H2 (InChI with fixed H layer), O=C1CC2C=CC1C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016708
title: NMR data for [(methylsulfinyl)methyl]benzene , benzene, [(methylsulfinyl)methyl]- , InChI=1S/C8H10OS/c1-10(9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 (INChI), LISVNGUOWUKZQY-UHFFFAOYSA-N (InChI Key), InChI=1/C8H10OS/c1-10(9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 (InChI with fixed H layer), O=S(C)Cc1ccccc1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018162
title: NMR data for 7-bromo-2-methyl-3-[(methylthio)methyl]-2,3-dihydro-1H-2,4,10b-triazafluoranthen-8-ol , 1H-2,4,10b-triazafluoranthen-8-ol, 7-bromo-2,3-dihydro-2-methyl-3-[(methylthio)methyl]- , InChI=1S/C16H16BrN3OS/c1-19-8-20-10-3-4-12(21)14(17)13(10)9-5-6-18-15(16(9)20)11(19)7-22-2/h3-6,11,21H,7-8H2,1-2H3 (INChI), ZEJONOQWIZODNC-UHFFFAOYSA-N (InChI Key), InChI=1/C16H16BrN3OS/c1-19-8-20-10-3-4-12(21)14(17)13(10)9-5-6-18-15(16(9)20)11(19)7-22-2/h3-6,11,21H,7-8H2,1-2H3 (InChI with fixed H layer), Brc1c(O)ccc2c1c3ccnc4c3n2CN(C)C4CSC (SMILES)
DOI: 10.18716/nmrshiftdb2/10023631
title: NMR data for 1-ethyl 4-methyl N-1,3-benzoxazol-2-ylaspartate , aspartic acid, N-2-benzoxazolyl-, 1-ethyl 4-methyl ester , InChI=1S/C14H16N2O5/c1-3-20-13(18)10(8-12(17)19-2)16-14-15-9-6-4-5-7-11(9)21-14/h4-7,10H,3,8H2,1-2H3,(H,15,16) (INChI), RSOXLPAVLFQJNX-UHFFFAOYSA-N (InChI Key), InChI=1/C14H16N2O5/c1-3-20-13(18)10(8-12(17)19-2)16-14-15-9-6-4-5-7-11(9)21-14/h4-7,10H,3,8H2,1-2H3,(H,15,16)/f/h16H (InChI with fixed H layer), O=C(OC)CC(Nc1nc2ccccc2o1)C(=O)OCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10016787
title: NMR data for 2-bromobutanoic acid , butanoic acid, 2-bromo- , InChI=1S/C4H7BrO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7) (INChI), YAQLSKVCTLCIIE-UHFFFAOYSA-N (InChI Key), InChI=1/C4H7BrO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)/f/h6H (InChI with fixed H layer), O=C(O)C(Br)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10022898
title: NMR data for {[(3,3-difluoroprop-1-yn-1-yl)sulfinyl]methyl}benzene , benzene, [[(3,3-difluoro-1-propynyl)sulfinyl]methyl]- , InChI=1S/C10H8F2OS/c11-10(12)6-7-14(13)8-9-4-2-1-3-5-9/h1-5,10H,8H2 (INChI), AKVROTSOASMDFE-UHFFFAOYSA-N (InChI Key), InChI=1/C10H8F2OS/c11-10(12)6-7-14(13)8-9-4-2-1-3-5-9/h1-5,10H,8H2 (InChI with fixed H layer), O=S(C#CC(F)F)Cc1ccccc1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022130
title: NMR data for 7-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one , 4H-1-benzopyran-4-one, 2,3-dihydro-7-hydroxy-3-(4-methoxyphenyl)- , InChI=1S/C16H14O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-8,14,17H,9H2,1H3 (INChI), INYISIYHXQDCPK-UHFFFAOYSA-N (InChI Key), InChI=1/C16H14O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-8,14,17H,9H2,1H3 (InChI with fixed H layer), O=C1c2ccc(O)cc2OCC1c3ccc(OC)cc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016842
title: NMR data for methyl 2-chloropropanoate , propanoic acid, 2-chloro-, methyl ester , InChI=1S/C4H7ClO2/c1-3(5)4(6)7-2/h3H,1-2H3 (INChI), JLEJCNOTNLZCHQ-UHFFFAOYSA-N (InChI Key), InChI=1/C4H7ClO2/c1-3(5)4(6)7-2/h3H,1-2H3 (InChI with fixed H layer), O=C(OC)C(Cl)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017889
title: NMR data for 1-(2-furyl)-3-hydroxy-3-(3-methoxyphenyl)propan-1-one , 1-propanone, 1-(2-furanyl)-3-hydroxy-3-(3-methoxyphenyl)- , InChI=1S/C14H14O4/c1-17-11-5-2-4-10(8-11)12(15)9-13(16)14-6-3-7-18-14/h2-8,12,15H,9H2,1H3 (INChI), QRCWBUXETXNXAR-UHFFFAOYSA-N (InChI Key), InChI=1/C14H14O4/c1-17-11-5-2-4-10(8-11)12(15)9-13(16)14-6-3-7-18-14/h2-8,12,15H,9H2,1H3 (InChI with fixed H layer), O=C(c1occc1)CC(O)c2cccc(OC)c2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021698
title: NMR data for 2,2'-(iminodi-4,1-phenylene)bis(5-benzoyl-4,5,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3(2H,3aH)-dione) , pyrrolo[3,4-b]carbazole-1,3(2H,3aH)-dione, 2,2'-(iminodi-4,1-phenylene)bis[5-benzoyl-4,5,10,10a-tetrahydro- , InChI=1S/C54H39N5O6/c60-49(31-11-3-1-4-12-31)58-45-17-9-7-15-37(45)39-27-41-43(29-47(39)58)53(64)56(51(41)62)35-23-19-33(20-24-35)55-34-21-25-36(26-22-34)57-52(63)42-28-40-38-16-8-10-18-46(38)59(48(40)30-44(42)54(57)65)50(61)32-13-5-2-6-14-32/h1-26,41-44,55H,27-30H2 (INChI), HLAKLQHSCSQERH-UHFFFAOYSA-N (InChI Key), InChI=1/C54H39N5O6/c60-49(31-11-3-1-4-12-31)58-45-17-9-7-15-37(45)39-27-41-43(29-47(39)58)53(64)56(51(41)62)35-23-19-33(20-24-35)55-34-21-25-36(26-22-34)57-52(63)42-28-40-38-16-8-10-18-46(38)59(48(40)30-44(42)54(57)65)50(61)32-13-5-2-6-14-32/h1-26,41-44,55H,27-30H2 (InChI with fixed H layer), O=C(c1ccccc1)n2c3ccccc3c4c2CC5C(=O)N(c6ccc(cc6)Nc7ccc(cc7)N8C(=O)C9Cc%10c%11ccccc%11n(C(=O)c%12ccccc%12)c%10CC9C8=O)C(=O)C5C4 (SMILES)