cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10017787
title: NMR data for cyclohepta[fg]acenaphthylene , cyclohept[fg]acenaphthylene , InChI=1S/C16H10/c1-2-4-12-6-8-14-10-9-13-7-5-11(3-1)15(12)16(13)14/h1-10H (INChI), NIALEBRUYGMNAY-UHFFFAOYSA-N (InChI Key), InChI=1/C16H10/c1-2-4-12-6-8-14-10-9-13-7-5-11(3-1)15(12)16(13)14/h1-10H (InChI with fixed H layer), C=1C=Cc2ccc3C=Cc4ccc(C1)c2c43 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021649
title: NMR data for 1-azabicyclo[2.2.2]oct-3-yl (1E)-1-(pyridin-3-ylmethylene)-1H-indene-3-carboxylate , 1H-indene-3-carboxylic acid, 1-(3-pyridinylmethylene)-, 1-azabicyclo[2.2.2]oct-3-yl ester, (1E)- , InChI=1S/C23H22N2O2/c26-23(27-22-15-25-10-7-17(22)8-11-25)21-13-18(12-16-4-3-9-24-14-16)19-5-1-2-6-20(19)21/h1-6,9,12-14,17,22H,7-8,10-11,15H2/b18-12+ (INChI), OMYFTZZTQULVGM-LDADJPATSA-N (InChI Key), InChI=1/C23H22N2O2/c26-23(27-22-15-25-10-7-17(22)8-11-25)21-13-18(12-16-4-3-9-24-14-16)19-5-1-2-6-20(19)21/h1-6,9,12-14,17,22H,7-8,10-11,15H2/b18-12+ (InChI with fixed H layer), O=C(OC1CN2CCC1CC2)C3=CC(=Cc4cnccc4)c5ccccc53 (SMILES), C1([H])=C([H])C2=C(C([H])=C1[H])C(=C([H])C2=C([H])C3=C([H])C([H])=C([H])N=C3[H])C(=O)OC4([H])C([H])([H])N5C([H])([H])C([H])([H])C4([H])C([H])([H])C5([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017649
title: NMR data for 2-oxocorynoxan-17-al , spiro[3H-indole-3,1'(5'H)-indolizine]-7'-acetaldehyde, 6'-ethyl-1,2,2',3',6',7',8',8'a-octahydro-2-oxo- , InChI=1S/C19H24N2O2/c1-2-13-12-21-9-8-19(17(21)11-14(13)7-10-22)15-5-3-4-6-16(15)20-18(19)23/h3-6,10,13-14,17H,2,7-9,11-12H2,1H3,(H,20,23) (INChI), RUEALMVJDPUECX-UHFFFAOYSA-N (InChI Key), InChI=1/C19H24N2O2/c1-2-13-12-21-9-8-19(17(21)11-14(13)7-10-22)15-5-3-4-6-16(15)20-18(19)23/h3-6,10,13-14,17H,2,7-9,11-12H2,1H3,(H,20,23)/f/h20H (InChI with fixed H layer), O=CCC1CC2N(CCC32C(=O)Nc4ccccc43)CC1CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10016629
title: NMR data for butane-2-thiol , 2-butanethiol , InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3 (INChI), LOCHFZBWPCLPAN-UHFFFAOYSA-N (InChI Key), InChI=1/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3 (InChI with fixed H layer), SC(C)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018807
title: NMR data for 3-hydroxy-7-methyl-2-benzofuran-1(3H)-one , 1(3H)-isobenzofuranone, 3-hydroxy-7-methyl- , InChI=1S/C9H8O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-4,8,10H,1H3 (INChI), LAAXOAGMCJHXLC-UHFFFAOYSA-N (InChI Key), InChI=1/C9H8O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-4,8,10H,1H3 (InChI with fixed H layer), O=C1OC(O)c2cccc(c12)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019406
title: NMR data for 1-[2-hydroxy-3-(propylamino)propyl]-5-methyl-2-phenyl-4-(2-thienylcarbonyl)-1,2-dihydro-3H-pyrazol-3-one , 3H-pyrazol-3-one, 1,2-dihydro-1-[2-hydroxy-3-(propylamino)propyl]-5-methyl-2-phenyl-4-(2-thienylcarbonyl)- , InChI=1S/C21H25N3O3S/c1-3-11-22-13-17(25)14-23-15(2)19(20(26)18-10-7-12-28-18)21(27)24(23)16-8-5-4-6-9-16/h4-10,12,17,22,25H,3,11,13-14H2,1-2H3 (INChI), JCKJIYACBBECQA-UHFFFAOYSA-N (InChI Key), InChI=1/C21H25N3O3S/c1-3-11-22-13-17(25)14-23-15(2)19(20(26)18-10-7-12-28-18)21(27)24(23)16-8-5-4-6-9-16/h4-10,12,17,22,25H,3,11,13-14H2,1-2H3 (InChI with fixed H layer), O=C(c1sccc1)C=2C(=O)N(c3ccccc3)N(C2C)CC(O)CNCCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10016312
title: NMR data for methyl 6-methyl-9,10-didehydroergoline-8-carboxylate , ergoline-8-carboxylic acid, 9,10-didehydro-6-methyl-, methyl ester , InChI=1S/C17H18N2O2/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/h3-6,8,11,15,18H,7,9H2,1-2H3 (INChI), RNHDWLRHUJZABX-UHFFFAOYSA-N (InChI Key), InChI=1/C17H18N2O2/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/h3-6,8,11,15,18H,7,9H2,1-2H3 (InChI with fixed H layer), O=C(OC)C1C=C2c3cccc4[nH]cc(c43)CC2N(C)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018308
title: NMR data for 3-methylene-2-prop-2-yn-1-ylhexahydro-4H-furo[2,3-b]pyran , 4H-furo[2,3-b]pyran, hexahydro-3-methylene-2-(2-propynyl)- , InChI=1S/C11H14O2/c1-3-5-10-8(2)9-6-4-7-12-11(9)13-10/h1,9-11H,2,4-7H2 (INChI), IWAPGRFMZABJSI-UHFFFAOYSA-N (InChI Key), InChI=1/C11H14O2/c1-3-5-10-8(2)9-6-4-7-12-11(9)13-10/h1,9-11H,2,4-7H2 (InChI with fixed H layer), C#CCC1OC2OCCCC2C1=C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023685
title: NMR data for 1-(2-ethynyl-4-nitrophenyl)-3-(trimethylsilyl)prop-2-yn-1-ol , benzenemethanol, 2-ethynyl-4-nitro-alpha-[(trimethylsilyl)ethynyl]- , InChI=1S/C14H15NO3Si/c1-5-11-10-12(15(17)18)6-7-13(11)14(16)8-9-19(2,3)4/h1,6-7,10,14,16H,2-4H3 (INChI), XHFDLFIAAJZPSH-UHFFFAOYSA-N (InChI Key), InChI=1/C14H15NO3Si/c1-5-11-10-12(15(17)18)6-7-13(11)14(16)8-9-19(2,3)4/h1,6-7,10,14,16H,2-4H3 (InChI with fixed H layer), O=[N+]([O-])c1ccc(c(C#C)c1)C(O)C#C[Si](C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018476
title: NMR data for 9-(1,5-dimethylhex-4-en-1-yl)-6-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzoxazole-7,8-dione , 2H-pyrimido[2,1-b]benzoxazole-7,8-dione, 9-(1,5-dimethyl-4-hexenyl)-3,4-dihydro-6-methyl- , InChI=1S/C19H24N2O3/c1-11(2)7-5-8-12(3)14-17(23)16(22)13(4)15-18(14)24-19-20-9-6-10-21(15)19/h7,12H,5-6,8-10H2,1-4H3 (INChI), BYBZWVGPMVWRGJ-UHFFFAOYSA-N (InChI Key), InChI=1/C19H24N2O3/c1-11(2)7-5-8-12(3)14-17(23)16(22)13(4)15-18(14)24-19-20-9-6-10-21(15)19/h7,12H,5-6,8-10H2,1-4H3 (InChI with fixed H layer), O=C1C(=O)C(=C2OC3=NCCCN3C2=C1C)C(C)CCC=C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018806
title: NMR data for 3-hydroxy-4-methyl-2-benzofuran-1(3H)-one , 1(3H)-isobenzofuranone, 3-hydroxy-4-methyl- , InChI=1S/C9H8O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-4,9,11H,1H3 (INChI), VZQKIRKYBKMSAZ-UHFFFAOYSA-N (InChI Key), InChI=1/C9H8O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-4,9,11H,1H3 (InChI with fixed H layer), O=C1OC(O)c2c1cccc2C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021976
title: NMR data for 4,6-bis[(2-ethylhexyl)oxy]isophthalonitrile , 1,3-benzenedicarbonitrile, 4,6-bis[(2-ethylhexyl)oxy]- , InChI=1S/C24H36N2O2/c1-5-9-11-19(7-3)17-27-23-14-24(22(16-26)13-21(23)15-25)28-18-20(8-4)12-10-6-2/h13-14,19-20H,5-12,17-18H2,1-4H3 (INChI), FBSSGDYKZIVJON-UHFFFAOYSA-N (InChI Key), InChI=1/C24H36N2O2/c1-5-9-11-19(7-3)17-27-23-14-24(22(16-26)13-21(23)15-25)28-18-20(8-4)12-10-6-2/h13-14,19-20H,5-12,17-18H2,1-4H3 (InChI with fixed H layer), N#Cc1cc(C#N)c(OCC(CC)CCCC)cc1OCC(CC)CCCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10022716
title: NMR data for tert-butyl N-[(9H-fluoren-9-ylmethoxy)carbonyl]alanylvalinate , valine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]alanyl-, 1,1-dimethylethyl ester , InChI=1S/C27H34N2O5/c1-16(2)23(25(31)34-27(4,5)6)29-24(30)17(3)28-26(32)33-15-22-20-13-9-7-11-18(20)19-12-8-10-14-21(19)22/h7-14,16-17,22-23H,15H2,1-6H3,(H,28,32)(H,29,30) (INChI), NQQYXUKPOZBJRS-UHFFFAOYSA-N (InChI Key), InChI=1/C27H34N2O5/c1-16(2)23(25(31)34-27(4,5)6)29-24(30)17(3)28-26(32)33-15-22-20-13-9-7-11-18(20)19-12-8-10-14-21(19)22/h7-14,16-17,22-23H,15H2,1-6H3,(H,28,32)(H,29,30)/f/h28-29H (InChI with fixed H layer), O=C(OCC1c2ccccc2-c3ccccc31)NC(C(=O)NC(C(=O)OC(C)(C)C)C(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016845
title: NMR data for methyl 3-chlorobutanoate , butanoic acid, 3-chloro-, methyl ester , InChI=1S/C5H9ClO2/c1-4(6)3-5(7)8-2/h4H,3H2,1-2H3 (INChI), HDQHWBXUKZBPDN-UHFFFAOYSA-N (InChI Key), InChI=1/C5H9ClO2/c1-4(6)3-5(7)8-2/h4H,3H2,1-2H3 (InChI with fixed H layer), O=C(OC)CC(Cl)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016976
title: NMR data for 2,4-diaminobutanoic acid , butanoic acid, 2,4-diamino- , InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8) (INChI), OGNSCSPNOLGXSM-UHFFFAOYSA-N (InChI Key), InChI=1/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/f/h7H (InChI with fixed H layer), O=C(O)C(N)CCN (SMILES)
DOI: 10.18716/nmrshiftdb2/10021811
title: NMR data for 5-phenyl-4,5,6,7-tetrahydro-2-benzofuran-1(3H)-one , 1(3H)-isobenzofuranone, 4,5,6,7-tetrahydro-5-phenyl- , InChI=1S/C14H14O2/c15-14-13-7-6-11(8-12(13)9-16-14)10-4-2-1-3-5-10/h1-5,11H,6-9H2 (INChI), NNAHYJXNXYOGGB-UHFFFAOYSA-N (InChI Key), InChI=1/C14H14O2/c15-14-13-7-6-11(8-12(13)9-16-14)10-4-2-1-3-5-10/h1-5,11H,6-9H2 (InChI with fixed H layer), O=C1OCC2=C1CCC(c3ccccc3)C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019370
title: NMR data for methyl 6-hydroxy-7-pyridin-2-ylhept-2-ynoate , 2-heptynoic acid, 6-hydroxy-7-(2-pyridinyl)-, methyl ester , InChI=1S/C13H15NO3/c1-17-13(16)8-3-2-7-12(15)10-11-6-4-5-9-14-11/h4-6,9,12,15H,2,7,10H2,1H3 (INChI), SZYQXTPNGZQMJT-UHFFFAOYSA-N (InChI Key), InChI=1/C13H15NO3/c1-17-13(16)8-3-2-7-12(15)10-11-6-4-5-9-14-11/h4-6,9,12,15H,2,7,10H2,1H3 (InChI with fixed H layer), O=C(C#CCCC(O)Cc1ncccc1)OC (SMILES)
DOI: 10.18716/nmrshiftdb2/10023000
title: NMR data for 5-phenyl-5-(piperidin-1-ylcarbonyl)pyrrolidine-3-carbonitrile , piperidine, 1-[(4-cyano-2-phenyl-2-pyrrolidinyl)carbonyl]- , InChI=1S/C17H21N3O/c18-12-14-11-17(19-13-14,15-7-3-1-4-8-15)16(21)20-9-5-2-6-10-20/h1,3-4,7-8,14,19H,2,5-6,9-11,13H2 (INChI), CMJIGOZTODMFAA-UHFFFAOYSA-N (InChI Key), InChI=1/C17H21N3O/c18-12-14-11-17(19-13-14,15-7-3-1-4-8-15)16(21)20-9-5-2-6-10-20/h1,3-4,7-8,14,19H,2,5-6,9-11,13H2 (InChI with fixed H layer), N#CC1CNC(c2ccccc2)(C(=O)N3CCCCC3)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018012
title: NMR data for 2-(acetylamino)-2-(2-methoxy-6-methylphenyl)ethyl acetate , acetamide, N-[2-(acetyloxy)-1-(2-methoxy-6-methylphenyl)ethyl]- , InChI=1S/C14H19NO4/c1-9-6-5-7-13(18-4)14(9)12(15-10(2)16)8-19-11(3)17/h5-7,12H,8H2,1-4H3,(H,15,16) (INChI), XJKMLDFRZCAGGZ-UHFFFAOYSA-N (InChI Key), InChI=1/C14H19NO4/c1-9-6-5-7-13(18-4)14(9)12(15-10(2)16)8-19-11(3)17/h5-7,12H,8H2,1-4H3,(H,15,16)/f/h15H (InChI with fixed H layer), O=C(OCC(NC(=O)C)c1c(OC)cccc1C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019010
title: NMR data for N-[(6E)-5-methyl-1-azabicyclo[3.1.0]hex-6-ylidene]methanamine , methanamine, N-[(6E)-5-methyl-1-azabicyclo[3.1.0]hex-6-ylidene]- , InChI=1S/C7H12N2/c1-7-4-3-5-9(7)6(7)8-2/h3-5H2,1-2H3/b8-6+ (INChI), DQISZJZZMHTUAZ-SOFGYWHQSA-N (InChI Key), InChI=1/C7H12N2/c1-7-4-3-5-9(7)6(7)8-2/h3-5H2,1-2H3/b8-6+ (InChI with fixed H layer), N(=C1N2CCCC12C)C (SMILES), C([H])([H])([H])C12C([H])([H])C([H])([H])C([H])([H])N2C1=NC([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023453
title: NMR data for cyclopropane-1,2-diyldimethanol , 1,2-cyclopropanedimethanol , InChI=1S/C5H10O2/c6-2-4-1-5(4)3-7/h4-7H,1-3H2 (INChI), SWXDNKVUVKMURJ-UHFFFAOYSA-N (InChI Key), InChI=1/C5H10O2/c6-2-4-1-5(4)3-7/h4-7H,1-3H2 (InChI with fixed H layer), OCC1CC1CO (SMILES)
DOI: 10.18716/nmrshiftdb2/10018992
title: NMR data for rel-(4a'R,10c'S)-10c'-ethyl-2'-methyl-2',3',4',4a',6',10c'-hexahydro-1'H-spiro[1,3-dithiane-2,5'-pyrido[3',4':3,4]cyclopenta[1,2-b]indole] , spiro[1,3-dithiane-2,5'(1'H)-pyrido[3',4':3,4]cyclopent[1,2-b]indole], 10'c-ethyl-2',3',4',4'a,6',10'c-hexahydro-2'-methyl-, (4a'S,10c'R)- , InChI=1S/C20H26N2S2/c1-3-19-13-22(2)10-9-16(19)20(23-11-6-12-24-20)18-17(19)14-7-4-5-8-15(14)21-18/h4-5,7-8,16,21H,3,6,9-13H2,1-2H3/t16-,19+/m0/s1 (INChI), BYPLXMXUPYNYAP-QFBILLFUSA-N (InChI Key), InChI=1/C20H26N2S2/c1-3-19-13-22(2)10-9-16(19)20(23-11-6-12-24-20)18-17(19)14-7-4-5-8-15(14)21-18/h4-5,7-8,16,21H,3,6,9-13H2,1-2H3/t16-,19+/m0/s1 (InChI with fixed H layer), S1CCCSC12c3[nH]c4ccccc4c3C5(CN(C)CCC25)CC (SMILES), C([H])([H])([H])C([H])([H])C12C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])C3(C4=C2C5=C(C([H])=C([H])C([H])=C5[H])N4[H])SC([H])([H])C([H])([H])C([H])([H])S3 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019393
title: NMR data for 7-amino-2-methoxy-5-(4-nitrophenyl)-4-oxo-3,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile , pyrido[2,3-d]pyrimidine-6-carbonitrile, 7-amino-3,4,5,8-tetrahydro-2-methoxy-5-(4-nitrophenyl)-4-oxo- , InChI=1S/C15H12N6O4/c1-25-15-19-13-11(14(22)20-15)10(9(6-16)12(17)18-13)7-2-4-8(5-3-7)21(23)24/h2-5,10H,17H2,1H3,(H2,18,19,20,22) (INChI), NKAQRUGTIZJROH-UHFFFAOYSA-N (InChI Key), InChI=1/C15H12N6O4/c1-25-15-19-13-11(14(22)20-15)10(9(6-16)12(17)18-13)7-2-4-8(5-3-7)21(23)24/h2-5,10H,17H2,1H3,(H2,18,19,20,22)/f/h18,20H (InChI with fixed H layer), N#CC1=C(N)NC=2N=C(OC)NC(=O)C2C1c3ccc(cc3)[N+](=O)[O-] (SMILES)
DOI: 10.5281/zenodo.3945450
title: ODP Leg 162, Hole 982B - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: ODP Leg 162: North Atlantic -Arctic Gateways II
DOI: 10.5281/zenodo.3945449
title: ODP Leg 162, Hole 982B - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: ODP Leg 162: North Atlantic -Arctic Gateways II
DOI: 10.18716/nmrshiftdb2/10016655
title: NMR data for octa-3,5-diyne-2,7-diol , 3,5-octadiyne-2,7-diol , InChI=1S/C8H10O2/c1-7(9)5-3-4-6-8(2)10/h7-10H,1-2H3 (INChI), SGGKZYNWSYKYTM-UHFFFAOYSA-N (InChI Key), InChI=1/C8H10O2/c1-7(9)5-3-4-6-8(2)10/h7-10H,1-2H3 (InChI with fixed H layer), OC(C#CC#CC(O)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019375
title: NMR data for 4-bromo-6H-pyrido[2,3,4-kl]acridin-6-one , 6H-pyrido[2,3,4-kl]acridin-6-one, 4-bromo- , InChI=1S/C15H7BrN2O/c16-10-7-12(19)15-13-9(5-6-17-14(10)13)8-3-1-2-4-11(8)18-15/h1-7H (INChI), UXAHTBCQUDNEAP-UHFFFAOYSA-N (InChI Key), InChI=1/C15H7BrN2O/c16-10-7-12(19)15-13-9(5-6-17-14(10)13)8-3-1-2-4-11(8)18-15/h1-7H (InChI with fixed H layer), O=C1C=C(Br)c2nccc3c4ccccc4nc1c23 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022756
title: NMR data for 3-((E)-2-{4-[(E)-2-(2,5-dihydropyridin-3-yl)vinyl]phenyl}vinyl)pyridine , pyridine, 2,5-dihydro-3-[(E)-2-[4-[(E)-2-(3-pyridinyl)ethenyl]phenyl]ethenyl]- , InChI=1S/C20H16N2/c1-3-19(15-21-13-1)11-9-17-5-7-18(8-6-17)10-12-20-4-2-14-22-16-20/h1-16H/b11-9+,12-10+ (INChI), KVIZESINYFLTIT-WGDLNXRISA-N (InChI Key), InChI=1/C20H16N2/c1-3-19(15-21-13-1)11-9-17-5-7-18(8-6-17)10-12-20-4-2-14-22-16-20/h1-16H/b11-9+,12-10+ (InChI with fixed H layer), n1cccc(c1)C=Cc2ccc(C=Cc3cnccc3)cc2 (SMILES), C1([H])=C([H])N=C([H])C(=C1[H])C([H])=C([H])C2=C([H])C([H])=C(C([H])=C2[H])C([H])=C([H])C3=C([H])C([H])=C([H])N=C3[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019061
title: NMR data for methyl (3beta)-3-hydroxyurs-12-en-28-oate , urs-12-en-28-oic acid, 3-hydroxy-, methyl ester, (3beta)- , InChI=1S/C31H50O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-25,32H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1 (INChI), YCBSMEKEDOHEQI-QHQGJMPNSA-N (InChI Key), InChI=1/C31H50O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-25,32H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1 (InChI with fixed H layer), O=C(OC)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 (SMILES), C([H])([H])([H])C1([H])C([H])([H])C([H])([H])C2(C([H])([H])C([H])([H])C3(C([H])([H])[H])C(=C([H])C([H])([H])C4([H])C5(C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C(C([H])([H])[H])(C([H])([H])[H])C5([H])C([H])([H])C([H])([H])C43C([H])([H])[H])O[H])C2([H])C1([H])C([H])([H])[H])C(=O)OC([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023644
title: NMR data for 1-[(1E)-1-(4-fluorophenyl)-2-methyl-3-(propylsulfinyl)prop-1-en-1-yl]-1H-1,2,3-benzotriazole , 1H-1,2,3-benzotriazole, 1-[(1E)-1-(4-fluorophenyl)-2-methyl-3-(propylsulfinyl)-1-propenyl]- , InChI=1S/C19H20FN3OS/c1-3-12-25(24)13-14(2)19(15-8-10-16(20)11-9-15)23-18-7-5-4-6-17(18)21-22-23/h4-11H,3,12-13H2,1-2H3/b19-14+ (INChI), PLQVUCSDWHPARJ-XMHGGMMESA-N (InChI Key), InChI=1/C19H20FN3OS/c1-3-12-25(24)13-14(2)19(15-8-10-16(20)11-9-15)23-18-7-5-4-6-17(18)21-22-23/h4-11H,3,12-13H2,1-2H3/b19-14+ (InChI with fixed H layer), O=S(CC(=C(c1ccc(F)cc1)n2nnc3ccccc32)C)CCC (SMILES), C([H])([H])([H])C([H])([H])C([H])([H])S(=O)C([H])([H])C(=C(C1=C([H])C([H])=C(C([H])=C1[H])F)N2C3=C(C([H])=C([H])C([H])=C3[H])N=N2)C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017882
title: NMR data for 4-[3-(2-furyl)-1-hydroxy-3-oxopropyl]benzonitrile , benzonitrile, 4-[3-(2-furanyl)-1-hydroxy-3-oxopropyl]- , InChI=1S/C14H11NO3/c15-9-10-3-5-11(6-4-10)12(16)8-13(17)14-2-1-7-18-14/h1-7,12,16H,8H2 (INChI), QRPHTSNUFJBJPE-UHFFFAOYSA-N (InChI Key), InChI=1/C14H11NO3/c15-9-10-3-5-11(6-4-10)12(16)8-13(17)14-2-1-7-18-14/h1-7,12,16H,8H2 (InChI with fixed H layer), N#Cc1ccc(cc1)C(O)CC(=O)c2occc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018612
title: NMR data for 1-(3-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol , 7-isoquinolinol, 1,2,3,4-tetrahydro-1-[(3-hydroxyphenyl)methyl]-6-methoxy-2-methyl- , InChI=1S/C18H21NO3/c1-19-7-6-13-10-18(22-2)17(21)11-15(13)16(19)9-12-4-3-5-14(20)8-12/h3-5,8,10-11,16,20-21H,6-7,9H2,1-2H3 (INChI), SHWPEIHPZQIGDT-UHFFFAOYSA-N (InChI Key), InChI=1/C18H21NO3/c1-19-7-6-13-10-18(22-2)17(21)11-15(13)16(19)9-12-4-3-5-14(20)8-12/h3-5,8,10-11,16,20-21H,6-7,9H2,1-2H3 (InChI with fixed H layer), Oc1cccc(c1)CC2c3cc(O)c(OC)cc3CCN2C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017632
title: NMR data for (5beta,6beta,7beta,11alpha)-matridine , 1H,5H,8H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridine, dodecahydro-, (7aR,13aS,13bS,13cR)- , InChI=1S/C15H26N2/c1-2-8-17-11-12-5-3-9-16-10-4-6-13(15(12)16)14(17)7-1/h12-15H,1-11H2/t12-,13+,14+,15-/m1/s1 (INChI), UENROKUHQFYYJA-CBBWQLFWSA-N (InChI Key), InChI=1/C15H26N2/c1-2-8-17-11-12-5-3-9-16-10-4-6-13(15(12)16)14(17)7-1/h12-15H,1-11H2/t12-,13+,14+,15-/m1/s1 (InChI with fixed H layer), N12CCCC3CN4CCCCC4C(CCC1)C23 (SMILES), C1([H])([H])C([H])([H])C([H])([H])N2C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])([H])N4C([H])([H])C([H])([H])C([H])([H])C([H])(C2([H])C1([H])[H])C34[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023763
title: NMR data for methyl 2-(2,2-dichloro-3,3-diphenylaziridin-1-yl)propanoate , 1-aziridineacetic acid, 2,2-dichloro-alpha-methyl-3,3-diphenyl-, methyl ester , InChI=1S/C18H17Cl2NO2/c1-13(16(22)23-2)21-17(18(21,19)20,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3 (INChI), NMGUNOUOXTZBEV-UHFFFAOYSA-N (InChI Key), InChI=1/C18H17Cl2NO2/c1-13(16(22)23-2)21-17(18(21,19)20,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3 (InChI with fixed H layer), O=C(OC)C(N1C(Cl)(Cl)C1(c2ccccc2)c3ccccc3)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016990
title: NMR data for 1,2-diethyl-1,2-dimethyldiphosphane , diphosphine, 1,2-diethyl-1,2-dimethyl- , InChI=1S/C6H16P2/c1-5-7(3)8(4)6-2/h5-6H2,1-4H3 (INChI), XACCWYZPXVAPQK-UHFFFAOYSA-N (InChI Key), InChI=1/C6H16P2/c1-5-7(3)8(4)6-2/h5-6H2,1-4H3 (InChI with fixed H layer), P(P(C)CC)(C)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018582
title: NMR data for methyl 6-fluoro-7-hydroxy-2,3-didehydroaspidospermidine-3-carboxylate , aspidospermidine-3-carboxylic acid, 2,3-didehydro-6-fluoro-7-hydroxy-, methyl ester , InChI=1S/C21H25FN2O3/c1-3-20-10-12(18(26)27-2)17-21(13-6-4-5-7-14(13)23-17)8-9-24(19(20)21)11-15(25)16(20)22/h4-7,15-16,19,23,25H,3,8-11H2,1-2H3 (INChI), COEFEDZOUCEPGF-UHFFFAOYSA-N (InChI Key), InChI=1/C21H25FN2O3/c1-3-20-10-12(18(26)27-2)17-21(13-6-4-5-7-14(13)23-17)8-9-24(19(20)21)11-15(25)16(20)22/h4-7,15-16,19,23,25H,3,8-11H2,1-2H3 (InChI with fixed H layer), O=C(OC)C1=C2Nc3ccccc3C24CCN5CC(O)C(F)C(C1)(CC)C54 (SMILES)
DOI: 10.5281/zenodo.3945452
title: ODP Leg 162, Hole 984B - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: ODP Leg 162: North Atlantic Gateways II
DOI: 10.18716/nmrshiftdb2/10023526
title: NMR data for chroman-4-ol , 2H-1-benzopyran-4-ol, 3,4-dihydro- , InChI=1S/C9H10O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8,10H,5-6H2 (INChI), MGSHXMOLUWTMGP-UHFFFAOYSA-N (InChI Key), InChI=1/C9H10O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8,10H,5-6H2 (InChI with fixed H layer), OC1c2ccccc2OCC1 (SMILES)
DOI: 10.5281/zenodo.3945451
title: ODP Leg 162, Hole 984B - Well Logging Data

description: Logging data are measurements of physical properties of the formation surrounding a borehole, acquired in situ after completion of coring (wireline logging) or during drilling (Logging-While-Drilling, LWD). The range of data (resistivity, gamma radiation, velocity, density, borehole images,…) in any hole depends on the scientific objectives and operational constraints.
description: ODP Leg 162: North Atlantic Gateways II
DOI: 10.18716/nmrshiftdb2/10016327
title: NMR data for 5-(1,2-dihydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one (non-preferred name) , InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 (INChI), CIWBSHSKHKDKBQ-UHFFFAOYSA-N (InChI Key), InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 (InChI with fixed H layer), O=C1OC(C(O)=C1O)C(O)CO (SMILES)
DOI: 10.18716/nmrshiftdb2/10022761
title: NMR data for 3,4-dihydrocyclobuta[c]phenanthrene-1,2-dione , cyclobuta[c]phenanthrene-1,2-dione, 3,4-dihydro- , InChI=1S/C16H10O2/c17-15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16(15)18/h1-6H,7-8H2 (INChI), SFFNWUSQFRUEHT-UHFFFAOYSA-N (InChI Key), InChI=1/C16H10O2/c17-15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16(15)18/h1-6H,7-8H2 (InChI with fixed H layer), O=C1C(=O)C2=C1c3c4ccccc4ccc3CC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019379
title: NMR data for 2-(4-methoxyfuro[2,3-b]quinolin-2-yl)butan-2-ol , furo[2,3-b]quinoline-2-methanol, alpha-ethyl-4-methoxy-alpha-methyl- , InChI=1S/C16H17NO3/c1-4-16(2,18)13-9-11-14(19-3)10-7-5-6-8-12(10)17-15(11)20-13/h5-9,18H,4H2,1-3H3 (INChI), KAEIXGZHRPLPFN-UHFFFAOYSA-N (InChI Key), InChI=1/C16H17NO3/c1-4-16(2,18)13-9-11-14(19-3)10-7-5-6-8-12(10)17-15(11)20-13/h5-9,18H,4H2,1-3H3 (InChI with fixed H layer), OC(c1oc2nc3ccccc3c(OC)c2c1)(C)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10019240
title: NMR data for 8a-methyltetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6(7H)-one , 2H-pyrrolo[2,1-b][1,3]oxazin-6(7H)-one, tetrahydro-8a-methyl- , InChI=1S/C8H13NO2/c1-8-4-3-7(10)9(8)5-2-6-11-8/h2-6H2,1H3 (INChI), PCKZIYGXVLBPSR-UHFFFAOYSA-N (InChI Key), InChI=1/C8H13NO2/c1-8-4-3-7(10)9(8)5-2-6-11-8/h2-6H2,1H3 (InChI with fixed H layer), O=C1N2CCCOC2(C)CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023281
title: NMR data for (2-oxo-2,3-dihydro-1H-indol-3-yl)acetonitrile , 1H-indole-3-acetonitrile, 2,3-dihydro-2-oxo- , InChI=1S/C10H8N2O/c11-6-5-8-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5H2,(H,12,13) (INChI), HGYKSFCCBATMSI-UHFFFAOYSA-N (InChI Key), InChI=1/C10H8N2O/c11-6-5-8-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5H2,(H,12,13)/f/h12H (InChI with fixed H layer), N#CCC1C(=O)Nc2ccccc21 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018482
title: NMR data for 1,4,4a,7,8,8a-hexahydro-1,4-ethanonaphthalene-2,5-diyl diacetate , 1,4-ethanonaphthalene-2,5-diol, 1,4,4a,7,8,8a-hexahydro-, diacetate , InChI=1S/C16H20O4/c1-9(17)19-14-5-3-4-13-12-7-6-11(16(13)14)8-15(12)20-10(2)18/h5,8,11-13,16H,3-4,6-7H2,1-2H3 (INChI), YTJILCFBCQFCSA-UHFFFAOYSA-N (InChI Key), InChI=1/C16H20O4/c1-9(17)19-14-5-3-4-13-12-7-6-11(16(13)14)8-15(12)20-10(2)18/h5,8,11-13,16H,3-4,6-7H2,1-2H3 (InChI with fixed H layer), O=C(OC1=CCCC2C3C(OC(=O)C)=CC(CC3)C12)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022732
title: NMR data for methyl 11,12-dioxo-5,6,7,8,9,10-hexahydro-1,4-ethanobenzo[8]annulene-1(4H)-carboxylate , 1,4-ethanobenzocyclooctene-1(4H)-carboxylic acid, 5,6,7,8,9,10-hexahydro-11,12-dioxo-, methyl ester , InChI=1S/C16H18O4/c1-20-15(19)16-9-8-11(13(17)14(16)18)10-6-4-2-3-5-7-12(10)16/h8-9,11H,2-7H2,1H3 (INChI), XMCWWJBNBKPUEO-UHFFFAOYSA-N (InChI Key), InChI=1/C16H18O4/c1-20-15(19)16-9-8-11(13(17)14(16)18)10-6-4-2-3-5-7-12(10)16/h8-9,11H,2-7H2,1H3 (InChI with fixed H layer), O=C(OC)C12C=CC(C(=O)C1=O)C3=C2CCCCCC3 (SMILES)