cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10022945
title: NMR data for 4-benzyl-3-propionyl-1,3-oxazolidine-2-thione , 2-oxazolidinethione, 3-(1-oxopropyl)-4-(phenylmethyl)- , InChI=1S/C13H15NO2S/c1-2-12(15)14-11(9-16-13(14)17)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3 (INChI), RMIDPJIHKSUBCO-UHFFFAOYSA-N (InChI Key), InChI=1/C13H15NO2S/c1-2-12(15)14-11(9-16-13(14)17)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3 (InChI with fixed H layer), O=C(N1C(=S)OCC1Cc2ccccc2)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10016473
title: NMR data for 4-vinylcyclohexene , cyclohexene, 4-ethenyl- , InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2 (INChI), BBDKZWKEPDTENS-UHFFFAOYSA-N (InChI Key), InChI=1/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2 (InChI with fixed H layer), C=CC1CC=CCC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018356
title: NMR data for 3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-methyl-2-vinyloxirane , oxirane, 3-[(2E)-3,7-dimethyl-2,6-octadienyl]-2-ethenyl-2-methyl- , InChI=1S/C15H24O/c1-6-15(5)14(16-15)11-10-13(4)9-7-8-12(2)3/h6,8,10,14H,1,7,9,11H2,2-5H3/b13-10+ (INChI), GRYMSBITDPDESK-JLHYYAGUSA-N (InChI Key), InChI=1/C15H24O/c1-6-15(5)14(16-15)11-10-13(4)9-7-8-12(2)3/h6,8,10,14H,1,7,9,11H2,2-5H3/b13-10+ (InChI with fixed H layer), O1C(CC=C(C)CCC=C(C)C)C1(C=C)C (SMILES), C([H])([H])=C([H])C1(C([H])([H])[H])C([H])(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])[H])O1 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023424
title: NMR data for phenanthro[9',10':4,5]thieno[2,3-c]quinoline , phenanthro[9',10':4,5]thieno[2,3-c]quinoline , InChI=1S/C23H13NS/c1-3-9-16-14(7-1)15-8-2-4-10-17(15)23-22(16)21-18-11-5-6-12-19(18)24-13-20(21)25-23/h1-13H (INChI), URNWQEXLIRSXJE-UHFFFAOYSA-N (InChI Key), InChI=1/C23H13NS/c1-3-9-16-14(7-1)15-8-2-4-10-17(15)23-22(16)21-18-11-5-6-12-19(18)24-13-20(21)25-23/h1-13H (InChI with fixed H layer), n1cc2sc3c4ccccc4c5ccccc5c3c2c6ccccc16 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023149
title: NMR data for 1-(bromomethyl)-1,2-dihydro-5H-[1,3]thiazolo[3,2-a]quinazolin-5-one , 5H-thiazolo[3,2-a]quinazolin-5-one, 1-(bromomethyl)-1,2-dihydro- , InChI=1S/C11H9BrN2OS/c12-5-7-6-16-11-13-10(15)8-3-1-2-4-9(8)14(7)11/h1-4,7H,5-6H2 (INChI), FJUGXZJIGMFLEZ-UHFFFAOYSA-N (InChI Key), InChI=1/C11H9BrN2OS/c12-5-7-6-16-11-13-10(15)8-3-1-2-4-9(8)14(7)11/h1-4,7H,5-6H2 (InChI with fixed H layer), O=C1N=C2SCC(N2c3ccccc13)CBr (SMILES)
DOI: 10.18716/nmrshiftdb2/10018485
title: NMR data for 4-methyl-2,3-didehydrospartein-4-ol , 7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-2-ol, 1,7,7a,8,9,10,11,13,14,14a-decahydro-2-methyl- , InChI=1S/C16H26N2O/c1-16(19)5-7-18-10-12-8-13(15(18)9-16)11-17-6-3-2-4-14(12)17/h5,7,12-15,19H,2-4,6,8-11H2,1H3 (INChI), JTBLZGWVHZECSZ-UHFFFAOYSA-N (InChI Key), InChI=1/C16H26N2O/c1-16(19)5-7-18-10-12-8-13(15(18)9-16)11-17-6-3-2-4-14(12)17/h5,7,12-15,19H,2-4,6,8-11H2,1H3 (InChI with fixed H layer), OC1(C=CN2CC3CC(CN4CCCCC43)C2C1)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023416
title: NMR data for benzo[e]acephenanthrylene , benz[e]acephenanthrylene , InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H (INChI), FTOVXSOBNPWTSH-UHFFFAOYSA-N (InChI Key), InChI=1/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H (InChI with fixed H layer), c1ccc2c(c1)cc3-c4ccccc4-c5cccc2c53 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018062
title: NMR data for 9-methoxy-1-methyl-1,6-dihydropyrazolo[4,3-c]phenothiazine , pyrazolo[4,3-c]phenothiazine, 1,6-dihydro-9-methoxy-1-methyl- , InChI=1S/C15H13N3OS/c1-18-14-9(8-16-18)3-5-12-15(14)20-13-7-10(19-2)4-6-11(13)17-12/h3-8,17H,1-2H3 (INChI), RMRWAEBLIUMMJR-UHFFFAOYSA-N (InChI Key), InChI=1/C15H13N3OS/c1-18-14-9(8-16-18)3-5-12-15(14)20-13-7-10(19-2)4-6-11(13)17-12/h3-8,17H,1-2H3 (InChI with fixed H layer), n1cc2ccc3Nc4ccc(OC)cc4Sc3c2n1C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017612
title: NMR data for 4,5-dimethoxy-6H-indolo[3,2,1-de]-1,5-naphthyridin-6-one , 6H-indolo[3,2,1-de][1,5]naphthyridin-6-one, 4,5-dimethoxy- , InChI=1S/C16H12N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8H,1-2H3 (INChI), ATONBUGCNDSBBC-UHFFFAOYSA-N (InChI Key), InChI=1/C16H12N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8H,1-2H3 (InChI with fixed H layer), O=C1C(OC)=C(OC)c2nccc3c4ccccc4n1c23 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022505
title: NMR data for methyl 5-(2-methoxy-2-oxoethyl)-2-methyl-4-oxohexahydro-2H-isoxazolo[2,3-a]pyrazine-2-carboxylate , 5H-isoxazolo[2,3-a]pyrazine-5-acetic acid, hexahydro-2-(methoxycarbonyl)-2-methyl-4-oxo-, methyl ester , InChI=1S/C12H18N2O6/c1-12(11(17)19-3)6-8-10(16)13(7-9(15)18-2)4-5-14(8)20-12/h8H,4-7H2,1-3H3 (INChI), WEMWMMXLXNLORK-UHFFFAOYSA-N (InChI Key), InChI=1/C12H18N2O6/c1-12(11(17)19-3)6-8-10(16)13(7-9(15)18-2)4-5-14(8)20-12/h8H,4-7H2,1-3H3 (InChI with fixed H layer), O=C(OC)CN1C(=O)C2N(OC(C(=O)OC)(C)C2)CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018410
title: NMR data for 2,4,5,6-tetramethyl-4,5,6-trinitrocyclohex-2-en-1-one , 2-cyclohexen-1-one, 2,4,5,6-tetramethyl-4,5,6-trinitro- , InChI=1S/C10H13N3O7/c1-6-5-8(2,11(15)16)10(4,13(19)20)9(3,7(6)14)12(17)18/h5H,1-4H3 (INChI), GSHVIXHFVORRRH-UHFFFAOYSA-N (InChI Key), InChI=1/C10H13N3O7/c1-6-5-8(2,11(15)16)10(4,13(19)20)9(3,7(6)14)12(17)18/h5H,1-4H3 (InChI with fixed H layer), O=C1C(=CC([N+](=O)[O-])(C)C([N+](=O)[O-])(C)C1([N+](=O)[O-])C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023774
title: NMR data for 4,6-dichloro-7-methyl-3-pent-4-en-1-yl-1,3-dihydrothieno[3,4-c]pyridine 2,2-dioxide , thieno[3,4-c]pyridine, 4,6-dichloro-1,3-dihydro-7-methyl-3-(4-pentenyl)-, 2,2-dioxide , InChI=1S/C13H15Cl2NO2S/c1-3-4-5-6-10-11-9(7-19(10,17)18)8(2)12(14)16-13(11)15/h3,10H,1,4-7H2,2H3 (INChI), HHDDDMFAMGWAFS-UHFFFAOYSA-N (InChI Key), InChI=1/C13H15Cl2NO2S/c1-3-4-5-6-10-11-9(7-19(10,17)18)8(2)12(14)16-13(11)15/h3,10H,1,4-7H2,2H3 (InChI with fixed H layer), O=S1(=O)Cc2c(c(Cl)nc(Cl)c2C1CCCC=C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023461
title: NMR data for rel-(1R,2R,3S,4R)-3-methylbicyclo[2.2.2]octan-2-ol , bicyclo[2.2.2]octan-2-ol, 3-methyl-, (2R,3S)- , InChI=1S/C9H16O/c1-6-7-2-4-8(5-3-7)9(6)10/h6-10H,2-5H2,1H3/t6-,7-,8+,9-/m0/s1 (INChI), GPODDYAXEUYPFA-MAUMQABQSA-N (InChI Key), InChI=1/C9H16O/c1-6-7-2-4-8(5-3-7)9(6)10/h6-10H,2-5H2,1H3/t6-,7-,8+,9-/m0/s1 (InChI with fixed H layer), OC1C2CCC(CC2)C1C (SMILES), C([H])([H])([H])C1([H])C2([H])C([H])([H])C([H])([H])C([H])(C([H])([H])C2([H])[H])C1([H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018623
title: NMR data for 2,3-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolin-11-ol , 6H-dibenzo[a,g]quinolizin-11-ol, 5,8,13,13a-tetrahydro-2,3-dimethoxy- , InChI=1S/C19H21NO3/c1-22-18-9-12-5-6-20-11-13-3-4-15(21)7-14(13)8-17(20)16(12)10-19(18)23-2/h3-4,7,9-10,17,21H,5-6,8,11H2,1-2H3 (INChI), OTCJRYDGNXWMEA-UHFFFAOYSA-N (InChI Key), InChI=1/C19H21NO3/c1-22-18-9-12-5-6-20-11-13-3-4-15(21)7-14(13)8-17(20)16(12)10-19(18)23-2/h3-4,7,9-10,17,21H,5-6,8,11H2,1-2H3 (InChI with fixed H layer), Oc1ccc2c(c1)CC3c4cc(OC)c(OC)cc4CCN3C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022752
title: NMR data for diethyl sec-butyl(chloro)malonate , propanedioic acid, chloro(1-methylpropyl)-, diethyl ester , InChI=1S/C11H19ClO4/c1-5-8(4)11(12,9(13)15-6-2)10(14)16-7-3/h8H,5-7H2,1-4H3 (INChI), PTVIYJWTTQKGNL-UHFFFAOYSA-N (InChI Key), InChI=1/C11H19ClO4/c1-5-8(4)11(12,9(13)15-6-2)10(14)16-7-3/h8H,5-7H2,1-4H3 (InChI with fixed H layer), O=C(OCC)C(Cl)(C(=O)OCC)C(C)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10016394
title: NMR data for bicyclo[2.1.0]pentane , bicyclo[2.1.0]pentane , InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2 (INChI), MHLPKAGDPWUOOT-UHFFFAOYSA-N (InChI Key), InChI=1/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2 (InChI with fixed H layer), C1CC2CC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018432
title: NMR data for 1'-acetyl-2-(diazoacetyl)spiro[cyclohexane-1,3'-indol]-2'(1'H)-one , spiro[cyclohexane-1,3'-[3H]indol]-2'(1'H)-one, 1'-acetyl-2-(diazoacetyl)- , InChI=1S/C17H17N3O3/c1-11(21)20-14-8-3-2-6-12(14)17(16(20)23)9-5-4-7-13(17)15(22)10-19-18/h2-3,6,8,10,13H,4-5,7,9H2,1H3 (INChI), KFVLZCDDQOZONR-UHFFFAOYSA-N (InChI Key), InChI=1/C17H17N3O3/c1-11(21)20-14-8-3-2-6-12(14)17(16(20)23)9-5-4-7-13(17)15(22)10-19-18/h2-3,6,8,10,13H,4-5,7,9H2,1H3 (InChI with fixed H layer), [N-]=[N+]=CC(=O)C1CCCCC21C(=O)N(C(=O)C)c3ccccc32 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017625
title: NMR data for methyl 2,3,4-tri-O-acetyl-6-O-(2,3,4-tri-O-acetylpentopyranosyl)hexopyranoside , hexopyranoside, methyl 6-O-(2,3,4-tri-O-acetylpentopyranosyl)-, triacetate , InChI=1S/C24H34O16/c1-10(25)34-16-8-32-24(21(38-14(5)29)19(16)36-12(3)27)33-9-17-18(35-11(2)26)20(37-13(4)28)22(39-15(6)30)23(31-7)40-17/h16-24H,8-9H2,1-7H3 (INChI), ZXKLNSRPHLJLBU-UHFFFAOYSA-N (InChI Key), InChI=1/C24H34O16/c1-10(25)34-16-8-32-24(21(38-14(5)29)19(16)36-12(3)27)33-9-17-18(35-11(2)26)20(37-13(4)28)22(39-15(6)30)23(31-7)40-17/h16-24H,8-9H2,1-7H3 (InChI with fixed H layer), O=C(OC1COC(OCC2OC(OC)C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)C(OC(=O)C)C1OC(=O)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019237
title: NMR data for rel-(3R,3aR)-3-phenyl-3a,4,5,6-tetrahydrobenzo[6,7]cyclohepta[1,2-c]pyrazole-2(3H)-carboxamide , benzo[6,7]cyclohepta[1,2-c]pyrazole-2(3H)-carboxamide, 3a,4,5,6-tetrahydro-3-phenyl-, (3R,3aR)- , InChI=1S/C19H19N3O/c20-19(23)22-18(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)17(16)21-22/h1-5,7-9,11,16,18H,6,10,12H2,(H2,20,23)/t16-,18-/m0/s1 (INChI), AUAWFHXWFFVIDB-WMZOPIPTSA-N (InChI Key), InChI=1/C19H19N3O/c20-19(23)22-18(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)17(16)21-22/h1-5,7-9,11,16,18H,6,10,12H2,(H2,20,23)/t16-,18-/m0/s1/f/h20H2 (InChI with fixed H layer), O=C(N)N1N=C2c3ccccc3CCCC2C1c4ccccc4 (SMILES), C1([H])=C([H])C([H])=C(C([H])=C1[H])C2([H])C3([H])C([H])([H])C([H])([H])C([H])([H])C4=C(C([H])=C([H])C([H])=C4[H])C3=NN2C(=O)N([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017636
title: NMR data for 3,4,5,6-tetradehydrospartein-2-one , 7,14-methano-2H,11H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-11-one, 1,3,4,6,7,13,14,14a-octahydro- , InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2 (INChI), FQEQMASDZFXSJI-UHFFFAOYSA-N (InChI Key), InChI=1/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2 (InChI with fixed H layer), O=C1C=CC=C2N1CC3CC2CN4CCCCC43 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016324
title: NMR data for sodium 3-[(acetyloxy)methyl]-7-[(5-ammonio-5-carboxylatopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate , 1-pentanaminium, 5-[[3-[(acetyloxy)methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-carboxy-5-oxo-, inner salt, monosodium salt , InChI=1S/C16H21N3O8S.Na/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);/q;+1/p-1 (INChI), HZWLVUKHUSRPCG-UHFFFAOYSA-M (InChI Key), InChI=1/C16H21N3O8S.Na/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);/q;+1/p-1/fC16H20N3O8S.Na/h17-18H;/q-1;m (InChI with fixed H layer), [Na+].O=C([O-])C1=C(COC(=O)C)CSC2N1C(=O)C2NC(=O)CCCC(C(=O)[O-])[NH3+] (SMILES), C([H])([H])([H])C(=O)OC([H])([H])C1=C(C(=O)[O-])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-])[N+]([H])([H])[H].[Na+] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019042
title: NMR data for rel-(1R,2S,5R,6R)-6-methoxy-2,6-dimethylbicyclo[3.2.1]octan-3-one (2,4-dinitrophenyl)hydrazone , bicyclo[3.2.1]octan-3-one, 6-methoxy-2,6-dimethyl-, (2,4-dinitrophenyl)hydrazone, (1R,2S,5R,6R)- , InChI=1S/C17H22N4O5/c1-10-11-6-12(17(2,9-11)26-3)7-15(10)19-18-14-5-4-13(20(22)23)8-16(14)21(24)25/h4-5,8,10-12,18H,6-7,9H2,1-3H3/t10-,11+,12+,17+/m0/s1 (INChI), AWHXGTOCLSAPRM-SHFDMQKMSA-N (InChI Key), InChI=1/C17H22N4O5/c1-10-11-6-12(17(2,9-11)26-3)7-15(10)19-18-14-5-4-13(20(22)23)8-16(14)21(24)25/h4-5,8,10-12,18H,6-7,9H2,1-3H3/t10-,11+,12+,17+/m0/s1 (InChI with fixed H layer), O=[N+]([O-])c1ccc(NN=C2CC3CC(CC3(OC)C)C2C)c(c1)[N+](=O)[O-] (SMILES), C([H])([H])([H])C1([H])C2([H])C([H])([H])C([H])(C([H])([H])C1=NN([H])C3=C([H])C([H])=C(C([H])=C3[N+](=O)[O-])[N+](=O)[O-])C(C([H])([H])[H])(C2([H])[H])OC([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10021906
title: NMR data for 1-{(E)-2-[4-((E)-2-{2,5-bis(octyloxy)-4-[(E)-2-phenylvinyl]phenyl}vinyl)phenyl]vinyl}-2-(heptyloxy)-5-(octyloxy)-4-[(E)-2-phenylvinyl]benzene , benzene, 1-[(E)-2-[2,5-bis(octyloxy)-4-[(E)-2-phenylethenyl]phenyl]ethenyl]-4-[(E)-2-[2-(heptyloxy)-5-(octyloxy)-4-[(E)-2-phenylethenyl]phenyl]ethenyl]- , InChI=1S/C69H92O4/c1-5-9-13-17-21-31-51-71-66-56-64(68(70-50-30-20-16-12-8-4)54-62(66)46-42-58-34-26-24-27-35-58)48-44-60-38-40-61(41-39-60)45-49-65-57-67(72-52-32-22-18-14-10-6-2)63(47-43-59-36-28-25-29-37-59)55-69(65)73-53-33-23-19-15-11-7-3/h24-29,34-49,54-57H,5-23,30-33,50-53H2,1-4H3/b46-42+,47-43+,48-44+,49-45+ (INChI), QHGKVRDUEJTKTP-KYYRZPSDSA-N (InChI Key), InChI=1/C69H92O4/c1-5-9-13-17-21-31-51-71-66-56-64(68(70-50-30-20-16-12-8-4)54-62(66)46-42-58-34-26-24-27-35-58)48-44-60-38-40-61(41-39-60)45-49-65-57-67(72-52-32-22-18-14-10-6-2)63(47-43-59-36-28-25-29-37-59)55-69(65)73-53-33-23-19-15-11-7-3/h24-29,34-49,54-57H,5-23,30-33,50-53H2,1-4H3/b46-42+,47-43+,48-44+,49-45+ (InChI with fixed H layer), O(c1cc(C=Cc2ccccc2)c(OCCCCCCCC)cc1C=Cc3ccc(cc3)C=Cc4cc(OCCCCCCCC)c(C=Cc5ccccc5)cc4OCCCCCCCC)CCCCCCC (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([H])C3=C([H])C([H])=C(C([H])=C3[H])C([H])=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])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/nmrshiftdb2/10018914
title: NMR data for dimethyl 7-hydroxy-2,5-dimethyl-3a,4,5,7a-tetrahydro-1-benzofuran-3,6-dicarboxylate , 3,6-benzofurandicarboxylic acid, 3a,4,5,7a-tetrahydro-7-hydroxy-2,5-dimethyl-, dimethyl ester , InChI=1S/C14H18O6/c1-6-5-8-10(14(17)19-4)7(2)20-12(8)11(15)9(6)13(16)18-3/h6,8,12,15H,5H2,1-4H3 (INChI), ACCCXKJYFXCKNE-UHFFFAOYSA-N (InChI Key), InChI=1/C14H18O6/c1-6-5-8-10(14(17)19-4)7(2)20-12(8)11(15)9(6)13(16)18-3/h6,8,12,15H,5H2,1-4H3 (InChI with fixed H layer), O=C(OC)C1=C(O)C2OC(=C(C(=O)OC)C2CC1C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017808
title: NMR data for ethyl (2Z)-3-hydroxybut-2-enoate , 2-butenoic acid, 3-hydroxy-, ethyl ester, (2Z)- , InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h4,7H,3H2,1-2H3/b5-4- (INChI), ROBJRQHNPKJRFH-PLNGDYQASA-N (InChI Key), InChI=1/C6H10O3/c1-3-9-6(8)4-5(2)7/h4,7H,3H2,1-2H3/b5-4- (InChI with fixed H layer), O=C(OCC)C=C(O)C (SMILES), C([H])([H])([H])C([H])([H])OC(=O)C([H])=C(C([H])([H])[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018311
title: NMR data for 3-amino-2-hydroxy-4-phenylbutanoic acid , benzenebutanoic acid, beta-amino-alpha-hydroxy- , InChI=1S/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14) (INChI), LDSJMFGYNFIFRK-UHFFFAOYSA-N (InChI Key), InChI=1/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)/f/h13H (InChI with fixed H layer), O=C(O)C(O)C(N)Cc1ccccc1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021773
title: NMR data for (22E)-3,19-dimethyl-6,7,9,10,12,13,15,16-octahydrodibenzo[n,r][1,4,7,10,13]pentaoxacyclononadecine , dibenzo[n,r][1,4,7,10,13]pentaoxacyclononadecin, 6,7,9,10,12,13,15,16-octahydro-3,19-dimethyl-, (22E)- , InChI=1S/C24H30O5/c1-19-3-5-21-7-8-22-6-4-20(2)18-24(22)29-16-14-27-12-10-25-9-11-26-13-15-28-23(21)17-19/h3-8,17-18H,9-16H2,1-2H3/b8-7+ (INChI), FWHHRCGCGPFRGU-BQYQJAHWSA-N (InChI Key), InChI=1/C24H30O5/c1-19-3-5-21-7-8-22-6-4-20(2)18-24(22)29-16-14-27-12-10-25-9-11-26-13-15-28-23(21)17-19/h3-8,17-18H,9-16H2,1-2H3/b8-7+ (InChI with fixed H layer), O1c2cc(ccc2C=Cc3ccc(cc3OCCOCCOCCOCC1)C)C (SMILES), C([H])([H])([H])C1=C([H])C2=C(C([H])=C1[H])C([H])=C([H])C3=C([H])C([H])=C(C([H])([H])[H])C([H])=C3OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])O2 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018984
title: NMR data for isoquinoline-1-carbaldehyde oxime , 1-isoquinolinecarboxaldehyde, oxime , InChI=1S/C10H8N2O/c13-12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-7,13H/b12-7- (INChI), BNNLCFGFOMODGF-GHXNOFRVSA-N (InChI Key), InChI=1/C10H8N2O/c13-12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-7,13H/b12-7- (InChI with fixed H layer), ON=Cc1nccc2ccccc12 (SMILES), C1([H])=C([H])C2=C(C([H])=C1[H])C(=NC([H])=C2[H])C([H])=NO[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022094
title: NMR data for 4-(bromomethyl)-2-[(2-ethylhexyl)oxy]benzaldehyde , benzaldehyde, 4-(bromomethyl)-2-[(2-ethylhexyl)oxy]- , InChI=1S/C16H23BrO2/c1-3-5-6-13(4-2)12-19-16-9-14(10-17)7-8-15(16)11-18/h7-9,11,13H,3-6,10,12H2,1-2H3 (INChI), ZLYQQJNEIPXQPH-UHFFFAOYSA-N (InChI Key), InChI=1/C16H23BrO2/c1-3-5-6-13(4-2)12-19-16-9-14(10-17)7-8-15(16)11-18/h7-9,11,13H,3-6,10,12H2,1-2H3 (InChI with fixed H layer), O=Cc1ccc(cc1OCC(CC)CCCC)CBr (SMILES)
DOI: 10.18716/nmrshiftdb2/10018420
title: NMR data for tetraethyl (2,5-dioxotetrahydrofuran-3,4-diyl)bis(phosphonate) , phosphonic acid, (tetrahydro-2,5-dioxo-3,4-furandiyl)bis-, tetraethyl ester , InChI=1S/C12H22O9P2/c1-5-17-22(15,18-6-2)9-10(12(14)21-11(9)13)23(16,19-7-3)20-8-4/h9-10H,5-8H2,1-4H3 (INChI), XWVMIGPIYUXBCI-UHFFFAOYSA-N (InChI Key), InChI=1/C12H22O9P2/c1-5-17-22(15,18-6-2)9-10(12(14)21-11(9)13)23(16,19-7-3)20-8-4/h9-10H,5-8H2,1-4H3 (InChI with fixed H layer), O=C1OC(=O)C(C1P(=O)(OCC)OCC)P(=O)(OCC)OCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10023002
title: NMR data for 2-anilino-3-isopropyl-5-phenyl-3,5-dihydro-4H-imidazol-4-one , 4H-imidazol-4-one, 3,5-dihydro-3-(1-methylethyl)-5-phenyl-2-(phenylamino)- , InChI=1S/C18H19N3O/c1-13(2)21-17(22)16(14-9-5-3-6-10-14)20-18(21)19-15-11-7-4-8-12-15/h3-13,16H,1-2H3,(H,19,20) (INChI), SCLIMDGKTXKLOR-UHFFFAOYSA-N (InChI Key), InChI=1/C18H19N3O/c1-13(2)21-17(22)16(14-9-5-3-6-10-14)20-18(21)19-15-11-7-4-8-12-15/h3-13,16H,1-2H3,(H,19,20)/f/h19H (InChI with fixed H layer), O=C1N(C(=NC1c2ccccc2)Nc3ccccc3)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019322
title: NMR data for 1,7-dioxaspiro[5.5]undec-2-en-5-ol , 1,7-dioxaspiro[5.5]undec-2-en-5-ol , InChI=1S/C9H14O3/c10-8-4-3-7-12-9(8)5-1-2-6-11-9/h3,7-8,10H,1-2,4-6H2 (INChI), ONXDQWOWICPGFW-UHFFFAOYSA-N (InChI Key), InChI=1/C9H14O3/c10-8-4-3-7-12-9(8)5-1-2-6-11-9/h3,7-8,10H,1-2,4-6H2 (InChI with fixed H layer), OC1CC=COC21OCCCC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021696
title: NMR data for methyl 1,3-dioxo-2,3,3a,4,10,10a-hexahydropyrrolo[3,4-b]carbazole-5(1H)-carboxylate , pyrrolo[3,4-b]carbazole-5(1H)-carboxylic acid, 2,3,3a,4,10,10a-hexahydro-1,3-dioxo-, methyl ester , InChI=1S/C16H14N2O4/c1-22-16(21)18-12-5-3-2-4-8(12)9-6-10-11(7-13(9)18)15(20)17-14(10)19/h2-5,10-11H,6-7H2,1H3,(H,17,19,20) (INChI), MBZZMTASPSNDOL-UHFFFAOYSA-N (InChI Key), InChI=1/C16H14N2O4/c1-22-16(21)18-12-5-3-2-4-8(12)9-6-10-11(7-13(9)18)15(20)17-14(10)19/h2-5,10-11H,6-7H2,1H3,(H,17,19,20)/f/h17H (InChI with fixed H layer), O=C(OC)n1c2ccccc2c3c1CC4C(=O)NC(=O)C4C3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022853
title: NMR data for (1E)-1-{5-methyl-4-[(4-methylphenyl)sulfonyl]-4,5-dihydro-1,3-oxazol-2-yl}but-1-en-1-yl butyrate , butanoic acid, (1E)-1-[4,5-dihydro-5-methyl-4-[(4-methylphenyl)sulfonyl]-2-oxazolyl]-1-butenyl ester , InChI=1S/C19H25NO5S/c1-5-7-16(25-17(21)8-6-2)18-20-19(14(4)24-18)26(22,23)15-11-9-13(3)10-12-15/h7,9-12,14,19H,5-6,8H2,1-4H3/b16-7+ (INChI), RIOXCJFMLXYEPO-FRKPEAEDSA-N (InChI Key), InChI=1/C19H25NO5S/c1-5-7-16(25-17(21)8-6-2)18-20-19(14(4)24-18)26(22,23)15-11-9-13(3)10-12-15/h7,9-12,14,19H,5-6,8H2,1-4H3/b16-7+ (InChI with fixed H layer), O=C(OC(=CCC)C1=NC(C(O1)C)S(=O)(=O)c2ccc(cc2)C)CCC (SMILES), C([H])([H])([H])C([H])([H])C([H])=C(C1=NC([H])(C([H])(C([H])([H])[H])O1)S(=O)(=O)C2=C([H])C([H])=C(C([H])([H])[H])C([H])=C2[H])OC(=O)C([H])([H])C([H])([H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018190
title: NMR data for 4-benzyl-8a-hydroxy-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-6(8aH)-one , 2H-1,4-benzoxazin-6(8aH)-one, 3,4-dihydro-8a-hydroxy-7-methyl-4-(phenylmethyl)- , InChI=1S/C16H17NO3/c1-12-10-16(19)15(9-14(12)18)17(7-8-20-16)11-13-5-3-2-4-6-13/h2-6,9-10,19H,7-8,11H2,1H3 (INChI), NDPARILRNZGMFC-UHFFFAOYSA-N (InChI Key), InChI=1/C16H17NO3/c1-12-10-16(19)15(9-14(12)18)17(7-8-20-16)11-13-5-3-2-4-6-13/h2-6,9-10,19H,7-8,11H2,1H3 (InChI with fixed H layer), O=C1C=C2N(Cc3ccccc3)CCOC2(O)C=C1C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016295
title: NMR data for 5-methyl-2-(1-methylethylidene)cyclohexanone , cyclohexanone, 5-methyl-2-(1-methylethylidene)- , InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3 (INChI), NZGWDASTMWDZIW-UHFFFAOYSA-N (InChI Key), InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3 (InChI with fixed H layer), O=C1C(=C(C)C)CCC(C)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018201
title: NMR data for tert-butyl[(2,2-dimethyl-3a,4,7,7a-tetrahydro-4,7-methano-1,3-benzodioxol-5-yl)oxy]dimethylsilane , silane, (1,1-dimethylethyl)dimethyl[(3a,4,7,7a-tetrahydro-2,2-dimethyl-4,7-methano-1,3-benzodioxol-5-yl)oxy]- , InChI=1S/C16H28O3Si/c1-15(2,3)20(6,7)19-12-9-10-8-11(12)14-13(10)17-16(4,5)18-14/h9-11,13-14H,8H2,1-7H3 (INChI), SBWYCOGJIBXMOT-UHFFFAOYSA-N (InChI Key), InChI=1/C16H28O3Si/c1-15(2,3)20(6,7)19-12-9-10-8-11(12)14-13(10)17-16(4,5)18-14/h9-11,13-14H,8H2,1-7H3 (InChI with fixed H layer), O(C1=CC2CC1C3OC(OC32)(C)C)[Si](C)(C)C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018428
title: NMR data for 11-acetyl-4a,4b,6,9-tetrahydro-1,9a-(epiminomethano)benzo[1,3]cyclopropa[1,2-a]indene-5,10(5aH)-dione , 1,9a-(iminomethano)-9aH-benzo[1,3]cycloprop[1,2-a]indene-5,10(9H)-dione, 11-acetyl-4a,4b,5a,6-tetrahydro- , InChI=1S/C17H15NO3/c1-9(19)18-12-7-4-6-10-13-14(20)11-5-2-3-8-16(11,15(18)21)17(10,12)13/h2-4,6-7,10-11,13H,5,8H2,1H3 (INChI), GLKWKLUYBOAIMI-UHFFFAOYSA-N (InChI Key), InChI=1/C17H15NO3/c1-9(19)18-12-7-4-6-10-13-14(20)11-5-2-3-8-16(11,15(18)21)17(10,12)13/h2-4,6-7,10-11,13H,5,8H2,1H3 (InChI with fixed H layer), O=C(N1C(=O)C23CC=CCC3C(=O)C4C5C=CC=C1C542)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019300
title: NMR data for N,N-diethyl-3-hydroxy-3-pyridin-2-ylacrylamide , 2-propenamide, N,N-diethyl-3-hydroxy-3-(2-pyridinyl)- , InChI=1S/C12H16N2O2/c1-3-14(4-2)12(16)9-11(15)10-7-5-6-8-13-10/h5-9,15H,3-4H2,1-2H3/b11-9- (INChI), QLSRRARWKZOCTK-LUAWRHEFSA-N (InChI Key), InChI=1/C12H16N2O2/c1-3-14(4-2)12(16)9-11(15)10-7-5-6-8-13-10/h5-9,15H,3-4H2,1-2H3/b11-9- (InChI with fixed H layer), O=C(C=C(O)c1ncccc1)N(CC)CC (SMILES), C([H])([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C(=O)C([H])=C(C1=NC([H])=C([H])C([H])=C1[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017660
title: NMR data for methyl 6-methylergoline-8-carboxylate , ergoline-8-carboxylic acid, 6-methyl-, methyl ester , InChI=1S/C17H20N2O2/c1-19-9-11(17(20)21-2)6-13-12-4-3-5-14-16(12)10(8-18-14)7-15(13)19/h3-5,8,11,13,15,18H,6-7,9H2,1-2H3 (INChI), OSKZYLPFYNARRX-UHFFFAOYSA-N (InChI Key), InChI=1/C17H20N2O2/c1-19-9-11(17(20)21-2)6-13-12-4-3-5-14-16(12)10(8-18-14)7-15(13)19/h3-5,8,11,13,15,18H,6-7,9H2,1-2H3 (InChI with fixed H layer), O=C(OC)C1CN(C)C2Cc3c[nH]c4cccc(c43)C2C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022342
title: NMR data for 2,3-dihydro-1H,1'H-2,3'-biindole , 2,3'-bi-1H-indole, 2,3-dihydro- , InChI=1S/C16H14N2/c1-3-7-14-11(5-1)9-16(18-14)13-10-17-15-8-4-2-6-12(13)15/h1-8,10,16-18H,9H2 (INChI), OGXXVLOAJZDVFY-UHFFFAOYSA-N (InChI Key), InChI=1/C16H14N2/c1-3-7-14-11(5-1)9-16(18-14)13-10-17-15-8-4-2-6-12(13)15/h1-8,10,16-18H,9H2 (InChI with fixed H layer), c1ccc2c(c1)[nH]cc2C3Nc4ccccc4C3 (SMILES)