cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10018461
title: NMR data for methyl 3-cyano-3a-ethyl-2-oxo-2,3,3a,8a-tetrahydro-8H-furo[2,3-b]indole-8-carboxylate , 8H-furo[2,3-b]indole-8-carboxylic acid, 3-cyano-3a-ethyl-2,3,3a,8a-tetrahydro-2-oxo-, methyl ester , InChI=1S/C15H14N2O4/c1-3-15-9-6-4-5-7-11(9)17(14(19)20-2)13(15)21-12(18)10(15)8-16/h4-7,10,13H,3H2,1-2H3 (INChI), JDNFTFBFMFVERF-UHFFFAOYSA-N (InChI Key), InChI=1/C15H14N2O4/c1-3-15-9-6-4-5-7-11(9)17(14(19)20-2)13(15)21-12(18)10(15)8-16/h4-7,10,13H,3H2,1-2H3 (InChI with fixed H layer), N#CC1C(=O)OC2N(C(=O)OC)c3ccccc3C12CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10022849
title: NMR data for 2'-(1H-indol-3-yl)-4'H-spiro[4-azabicyclo[2.2.2]octane-2,5'-[1,3]oxazole] , spiro[1-azabicyclo[2.2.2]octane-3,5'(4'H)-oxazole], 2'-(1H-indol-3-yl)- , InChI=1S/C17H19N3O/c1-2-4-15-13(3-1)14(9-18-15)16-19-10-17(21-16)11-20-7-5-12(17)6-8-20/h1-4,9,12,18H,5-8,10-11H2 (INChI), GATDHNUZNNGZMW-UHFFFAOYSA-N (InChI Key), InChI=1/C17H19N3O/c1-2-4-15-13(3-1)14(9-18-15)16-19-10-17(21-16)11-20-7-5-12(17)6-8-20/h1-4,9,12,18H,5-8,10-11H2 (InChI with fixed H layer), N1=C(OC2(C1)CN3CCC2CC3)c4c[nH]c5ccccc54 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016142
title: NMR data for 9-oxabicyclo[4.2.1]nonane , 9-oxabicyclo[4.2.1]nonane , InChI=1S/C8H14O/c1-2-4-8-6-5-7(3-1)9-8/h7-8H,1-6H2 (INChI), DPFJLEKBHZQEAH-UHFFFAOYSA-N (InChI Key), InChI=1/C8H14O/c1-2-4-8-6-5-7(3-1)9-8/h7-8H,1-6H2 (InChI with fixed H layer), O1C2CCCCC1CC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021677
title: NMR data for methyl 2,2-dimethyl-3-phenyl-3-[(trimethylsilyl)oxy]propanoate , benzenepropanoic acid, alpha,alpha-dimethyl-beta-[(trimethylsilyl)oxy]-, methyl ester , InChI=1S/C15H24O3Si/c1-15(2,14(16)17-3)13(18-19(4,5)6)12-10-8-7-9-11-12/h7-11,13H,1-6H3 (INChI), ZNYZRVKWDLXDEJ-UHFFFAOYSA-N (InChI Key), InChI=1/C15H24O3Si/c1-15(2,14(16)17-3)13(18-19(4,5)6)12-10-8-7-9-11-12/h7-11,13H,1-6H3 (InChI with fixed H layer), O=C(OC)C(C)(C)C(O[Si](C)(C)C)c1ccccc1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022911
title: NMR data for chloro[2-(chloroethynyl)-1,3-dioxolan-2-yl]acetic acid , 1,3-dioxolane-2-acetic acid, alpha-chloro-2-(chloroethynyl)- , InChI=1S/C7H6Cl2O4/c8-2-1-7(5(9)6(10)11)12-3-4-13-7/h5H,3-4H2,(H,10,11) (INChI), ZSDTWSCVKIRARY-UHFFFAOYSA-N (InChI Key), InChI=1/C7H6Cl2O4/c8-2-1-7(5(9)6(10)11)12-3-4-13-7/h5H,3-4H2,(H,10,11)/f/h10H (InChI with fixed H layer), O=C(O)C(Cl)C1(C#CCl)OCCO1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018345
title: NMR data for (1E,3E,6Z,10E)-3-[(acetyloxy)methylene]-11-formyl-7-methyldodeca-1,6,10-trien-8-yne-1,4-diyl diacetate , 2,6,11-dodecatrien-4-ynal, 9,12-bis(acetyloxy)-10-[(acetyloxy)methylene]-2,6-dimethyl-, (2E,6Z,10E,11E)- , InChI=1S/C21H24O7/c1-15(7-6-8-16(2)13-22)9-10-21(28-19(5)25)20(14-27-18(4)24)11-12-26-17(3)23/h8-9,11-14,21H,10H2,1-5H3/b12-11+,15-9-,16-8+,20-14+ (INChI), HWMRDXWSLUIIGO-MNEPAFISSA-N (InChI Key), InChI=1/C21H24O7/c1-15(7-6-8-16(2)13-22)9-10-21(28-19(5)25)20(14-27-18(4)24)11-12-26-17(3)23/h8-9,11-14,21H,10H2,1-5H3/b12-11+,15-9-,16-8+,20-14+ (InChI with fixed H layer), O=CC(=CC#CC(=CCC(OC(=O)C)C(=COC(=O)C)C=COC(=O)C)C)C (SMILES), C([H])([H])([H])C(=C([H])C([H])([H])C([H])(C(=C([H])OC(=O)C([H])([H])[H])C([H])=C([H])OC(=O)C([H])([H])[H])OC(=O)C([H])([H])[H])C#CC([H])=C(C([H])([H])[H])C([H])=O (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017971
title: NMR data for 1,6:3,4-dianhydro-2-(bromomethyl)-6-[(3Z)-1-chlorohex-3-en-5-yn-1-yl]-2,5-dideoxy-1-ethylhexitol , hexitol, 1,6:3,4-dianhydro-2-(bromomethyl)-6-C-[(3Z)-1-chloro-3-hexen-5-ynyl]-2,5-dideoxy-1-C-ethyl- , InChI=1S/C15H20BrClO2/c1-3-5-6-7-11(17)13-8-14-15(19-14)10(9-16)12(4-2)18-13/h1,5-6,10-15H,4,7-9H2,2H3/b6-5- (INChI), WWXDSNUMWFIGFH-WAYWQWQTSA-N (InChI Key), InChI=1/C15H20BrClO2/c1-3-5-6-7-11(17)13-8-14-15(19-14)10(9-16)12(4-2)18-13/h1,5-6,10-15H,4,7-9H2,2H3/b6-5- (InChI with fixed H layer), ClC(CC=CC#C)C1OC(CC)C(CBr)C2OC2C1 (SMILES), C([H])#CC([H])=C([H])C([H])([H])C([H])(C1([H])C([H])([H])C2([H])C([H])(C([H])(C([H])([H])Br)C([H])(C([H])([H])C([H])([H])[H])O1)O2)Cl (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022990
title: NMR data for rel-(2R,6S)-6-{[(1E)-azepan-1-ylmethylene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid , 4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(1E)-(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-, (2S,6R)- , InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13?/m1/s1 (INChI), BWWVAEOLVKTZFQ-AVDVCLEJSA-N (InChI Key), InChI=1/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13?/m1/s1/f/h20H (InChI with fixed H layer), O=C(O)C1N2C(=O)C(N=CN3CCCCCC3)C2SC1(C)C (SMILES), C([H])([H])([H])C1(C([H])([H])[H])C([H])(C(=O)O[H])N2C(=O)C([H])(C2([H])S1)N=C([H])N3C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018148
title: NMR data for difuro[2,3-b:2',3'-d]pyridine-7-carbaldehyde , difuro[2,3-b:2',3'-d]pyridine-7-carboxaldehyde , InChI=1S/C10H5NO3/c12-5-7-3-8-9-6(1-2-13-9)4-11-10(8)14-7/h1-5H (INChI), FAPRFPFOBQWLHC-UHFFFAOYSA-N (InChI Key), InChI=1/C10H5NO3/c12-5-7-3-8-9-6(1-2-13-9)4-11-10(8)14-7/h1-5H (InChI with fixed H layer), O=Cc1oc2ncc3ccoc3c2c1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018614
title: NMR data for 5-isopropyl-2,7-dimethyl-6-oxabicyclo[3.2.1]oct-2-ene , 6-oxabicyclo[3.2.1]oct-2-ene, 2,7-dimethyl-5-(1-methylethyl)- , InChI=1S/C12H20O/c1-8(2)12-6-5-9(3)11(7-12)10(4)13-12/h5,8,10-11H,6-7H2,1-4H3 (INChI), ODPCVOSSBGHUTF-UHFFFAOYSA-N (InChI Key), InChI=1/C12H20O/c1-8(2)12-6-5-9(3)11(7-12)10(4)13-12/h5,8,10-11H,6-7H2,1-4H3 (InChI with fixed H layer), O1C(C)C2C(=CCC1(C2)C(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019190
title: NMR data for 1,2,3,4,4a,9b-hexahydro-1,4-methanodibenzo[b,d]furan , 1,4-methanodibenzofuran, 1,2,3,4,4a,9b-hexahydro- , InChI=1S/C13H14O/c1-2-4-11-10(3-1)12-8-5-6-9(7-8)13(12)14-11/h1-4,8-9,12-13H,5-7H2 (INChI), SADBMMYYCWBNEW-UHFFFAOYSA-N (InChI Key), InChI=1/C13H14O/c1-2-4-11-10(3-1)12-8-5-6-9(7-8)13(12)14-11/h1-4,8-9,12-13H,5-7H2 (InChI with fixed H layer), O1c2ccccc2C3C1C4CCC3C4 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022299
title: NMR data for isopropyl [3,5-dihydroxy-2-(7-hydroxyoctanoyl)phenyl]acetate , benzeneacetic acid, 3,5-dihydroxy-2-(7-hydroxy-1-oxooctyl)-, 1-methylethyl ester , InChI=1S/C19H28O6/c1-12(2)25-18(24)10-14-9-15(21)11-17(23)19(14)16(22)8-6-4-5-7-13(3)20/h9,11-13,20-21,23H,4-8,10H2,1-3H3 (INChI), RNEJLHUFTYSZDY-UHFFFAOYSA-N (InChI Key), InChI=1/C19H28O6/c1-12(2)25-18(24)10-14-9-15(21)11-17(23)19(14)16(22)8-6-4-5-7-13(3)20/h9,11-13,20-21,23H,4-8,10H2,1-3H3 (InChI with fixed H layer), O=C(OC(C)C)Cc1cc(O)cc(O)c1C(=O)CCCCCC(O)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017904
title: NMR data for 5-pyrrolidin-2-yldihydrofuran-2(3H)-one , 2(3H)-furanone, dihydro-5-(2-pyrrolidinyl)- , InChI=1S/C8H13NO2/c10-8-4-3-7(11-8)6-2-1-5-9-6/h6-7,9H,1-5H2 (INChI), MUFXTSIFFBJUPH-UHFFFAOYSA-N (InChI Key), InChI=1/C8H13NO2/c10-8-4-3-7(11-8)6-2-1-5-9-6/h6-7,9H,1-5H2 (InChI with fixed H layer), O=C1OC(CC1)C2NCCC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017097
title: NMR data for 2-bromocyclohexanol , cyclohexanol, 2-bromo- , InChI=1S/C6H11BrO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4H2 (INChI), AAMCLCZHZXKWRV-UHFFFAOYSA-N (InChI Key), InChI=1/C6H11BrO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4H2 (InChI with fixed H layer), BrC1CCCCC1O (SMILES)
DOI: 10.18716/nmrshiftdb2/10018520
title: NMR data for 2-methylbicyclo[4.2.0]octa-1(6),3-diene-7,8-dione , bicyclo[4.2.0]octa-1(6),3-diene-7,8-dione, 2-methyl- , InChI=1S/C9H8O2/c1-5-3-2-4-6-7(5)9(11)8(6)10/h2-3,5H,4H2,1H3 (INChI), ZWSULLQNUZKSHB-UHFFFAOYSA-N (InChI Key), InChI=1/C9H8O2/c1-5-3-2-4-6-7(5)9(11)8(6)10/h2-3,5H,4H2,1H3 (InChI with fixed H layer), O=C1C(=O)C2=C1CC=CC2C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018001
title: NMR data for 12,13-dihydroxy-14-isopropylpodocarpa-8,11,13-trien-7-one , 9(1H)-phenanthrenone, 2,3,4,4a,10,10a-hexahydro-6,7-dihydroxy-1,1,4a-trimethyl-8-(1-methylethyl)- , InChI=1S/C20H28O3/c1-11(2)16-17-12(9-14(22)18(16)23)20(5)8-6-7-19(3,4)15(20)10-13(17)21/h9,11,15,22-23H,6-8,10H2,1-5H3 (INChI), ZFRQAKIJVKSVOT-UHFFFAOYSA-N (InChI Key), InChI=1/C20H28O3/c1-11(2)16-17-12(9-14(22)18(16)23)20(5)8-6-7-19(3,4)15(20)10-13(17)21/h9,11,15,22-23H,6-8,10H2,1-5H3 (InChI with fixed H layer), O=C1c2c(cc(O)c(O)c2C(C)C)C3(C)CCCC(C)(C)C3C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019022
title: NMR data for rel-(3aR,6R)-3-benzyl-2,3,3a,4,5,6-hexahydro-1H-indolo[3,2,1-de]-1,5-naphthyridin-6-ol , 1H-indolo[3,2,1-de][1,5]naphthyridin-6-ol, 2,3,3a,4,5,6-hexahydro-3-(phenylmethyl)-, (3aS,6S)- , InChI=1S/C21H22N2O/c24-20-11-10-19-21-17(16-8-4-5-9-18(16)23(20)21)12-13-22(19)14-15-6-2-1-3-7-15/h1-9,19-20,24H,10-14H2/t19-,20-/m0/s1 (INChI), PGXBFVRBFLFQPF-PMACEKPBSA-N (InChI Key), InChI=1/C21H22N2O/c24-20-11-10-19-21-17(16-8-4-5-9-18(16)23(20)21)12-13-22(19)14-15-6-2-1-3-7-15/h1-9,19-20,24H,10-14H2/t19-,20-/m0/s1 (InChI with fixed H layer), OC1n2c3ccccc3c4c2C(N(Cc5ccccc5)CC4)CC1 (SMILES), C1([H])=C([H])C([H])=C(C([H])=C1[H])C([H])([H])N2C([H])([H])C([H])([H])C3=C4C2([H])C([H])([H])C([H])([H])C([H])(N4C5=C3C([H])=C([H])C([H])=C5[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018921
title: NMR data for [(1R,7R)-7-hydroxyhexahydro-1H-pyrrolizin-1-yl]methyl rel-2-methylbut-2-enoate , 2-butenoic acid, 2-methyl-, [(1S,7S)-hexahydro-7-hydroxy-1H-pyrrolizin-1-yl]methyl ester , InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12?/m1/s1 (INChI), FOWFFDPFIJUTGG-PIZDXBAZSA-N (InChI Key), InChI=1/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12?/m1/s1 (InChI with fixed H layer), O=C(OCC1CCN2CCC(O)C21)C(=CC)C (SMILES), C([H])([H])([H])C([H])=C(C([H])([H])[H])C(=O)OC([H])([H])C1([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])(C12[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018810
title: NMR data for 2-(4-oxo-2-thioxo-1,4-dihydropteridin-3(2H)-yl)propanoic acid , 3(2H)-pteridineacetic acid, 1,4-dihydro-alpha-methyl-4-oxo-2-thioxo- , InChI=1S/C9H8N4O3S/c1-4(8(15)16)13-7(14)5-6(12-9(13)17)11-3-2-10-5/h2-4H,1H3,(H,15,16)(H,11,12,17) (INChI), HFJLBTHKJSATQQ-UHFFFAOYSA-N (InChI Key), InChI=1/C9H8N4O3S/c1-4(8(15)16)13-7(14)5-6(12-9(13)17)11-3-2-10-5/h2-4H,1H3,(H,15,16)(H,11,12,17)/f/h12,15H (InChI with fixed H layer), O=C(O)C(N1C(=O)c2nccnc2NC1=S)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021273
title: NMR data for 7-[4-(dimethylamino)phenyl]-3-hydroxy-1-phenylhepta-2,4,6-trien-1-one , 2,4,6-heptatrien-1-one, 7-[4-(dimethylamino)phenyl]-3-hydroxy-1-phenyl- , InChI=1S/C21H21NO2/c1-22(2)19-14-12-17(13-15-19)8-6-7-11-20(23)16-21(24)18-9-4-3-5-10-18/h3-16,23H,1-2H3/b8-6+,11-7+,20-16- (INChI), NJWIYASNYARTAR-BPKUYJNOSA-N (InChI Key), InChI=1/C21H21NO2/c1-22(2)19-14-12-17(13-15-19)8-6-7-11-20(23)16-21(24)18-9-4-3-5-10-18/h3-16,23H,1-2H3/b8-6+,11-7+,20-16- (InChI with fixed H layer), O=C(C=C(O)C=CC=Cc1ccc(cc1)N(C)C)c2ccccc2 (SMILES), C([H])([H])([H])N(C([H])([H])[H])C1=C([H])C([H])=C(C([H])=C([H])C([H])=C([H])C(=C([H])C(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])O[H])C([H])=C1[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018402
title: NMR data for methyl 3-hydroxy-2-methyl-4-phenylbutanoate , benzenebutanoic acid, beta-hydroxy-alpha-methyl-, methyl ester , InChI=1S/C12H16O3/c1-9(12(14)15-2)11(13)8-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3 (INChI), LMVIOZYRVQDXDB-UHFFFAOYSA-N (InChI Key), InChI=1/C12H16O3/c1-9(12(14)15-2)11(13)8-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3 (InChI with fixed H layer), O=C(OC)C(C)C(O)Cc1ccccc1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017996
title: NMR data for 12-(benzyloxy)podocarpa-8,11,13-trien-13-ol , 2-phenanthrenol, 4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-3-(phenylmethoxy)- , InChI=1S/C24H30O2/c1-23(2)12-7-13-24(3)19-15-21(26-16-17-8-5-4-6-9-17)20(25)14-18(19)10-11-22(23)24/h4-6,8-9,14-15,22,25H,7,10-13,16H2,1-3H3 (INChI), ZRADIGZVMZYRSY-UHFFFAOYSA-N (InChI Key), InChI=1/C24H30O2/c1-23(2)12-7-13-24(3)19-15-21(26-16-17-8-5-4-6-9-17)20(25)14-18(19)10-11-22(23)24/h4-6,8-9,14-15,22,25H,7,10-13,16H2,1-3H3 (InChI with fixed H layer), Oc1cc2c(cc1OCc3ccccc3)C4(C)CCCC(C)(C)C4CC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017786
title: NMR data for 1,2-dihydrocyclohepta[fg]acenaphthylene , cyclohept[fg]acenaphthylene, 1,2-dihydro- , InChI=1S/C16H12/c1-2-4-12-6-8-14-10-9-13-7-5-11(3-1)15(12)16(13)14/h1-8H,9-10H2 (INChI), QFYZOXTVASPGPA-UHFFFAOYSA-N (InChI Key), InChI=1/C16H12/c1-2-4-12-6-8-14-10-9-13-7-5-11(3-1)15(12)16(13)14/h1-8H,9-10H2 (InChI with fixed H layer), C=1C=Cc2ccc3c4c(ccc(C1)c24)CC3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022852
title: NMR data for 5-methyl-4-[(4-methylphenyl)sulfonyl]-4,5-dihydro-1,3-oxazole , oxazole, 4,5-dihydro-5-methyl-4-[(4-methylphenyl)sulfonyl]- , InChI=1S/C11H13NO3S/c1-8-3-5-10(6-4-8)16(13,14)11-9(2)15-7-12-11/h3-7,9,11H,1-2H3 (INChI), RTYVVQPWOXGDPS-UHFFFAOYSA-N (InChI Key), InChI=1/C11H13NO3S/c1-8-3-5-10(6-4-8)16(13,14)11-9(2)15-7-12-11/h3-7,9,11H,1-2H3 (InChI with fixed H layer), O=S(=O)(c1ccc(cc1)C)C2N=COC2C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022300
title: NMR data for [3,5-dihydroxy-2-(7-hydroxyoctanoyl)phenyl]acetic acid , benzeneacetic acid, 3,5-dihydroxy-2-(7-hydroxy-1-oxooctyl)- , InChI=1S/C16H22O6/c1-10(17)5-3-2-4-6-13(19)16-11(8-15(21)22)7-12(18)9-14(16)20/h7,9-10,17-18,20H,2-6,8H2,1H3,(H,21,22) (INChI), GNUFFEWMRPEKPA-UHFFFAOYSA-N (InChI Key), InChI=1/C16H22O6/c1-10(17)5-3-2-4-6-13(19)16-11(8-15(21)22)7-12(18)9-14(16)20/h7,9-10,17-18,20H,2-6,8H2,1H3,(H,21,22)/f/h21H (InChI with fixed H layer), O=C(O)Cc1cc(O)cc(O)c1C(=O)CCCCCC(O)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019405
title: NMR data for 4-benzoyl-1-[3-(diisopropylamino)-2-hydroxypropyl]-5-methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one , 3H-pyrazol-3-one, 4-benzoyl-1-[3-[bis(1-methylethyl)amino]-2-hydroxypropyl]-1,2-dihydro-5-methyl-2-phenyl- , InChI=1S/C26H33N3O3/c1-18(2)27(19(3)4)16-23(30)17-28-20(5)24(25(31)21-12-8-6-9-13-21)26(32)29(28)22-14-10-7-11-15-22/h6-15,18-19,23,30H,16-17H2,1-5H3 (INChI), SRFHYDJFFURQPU-UHFFFAOYSA-N (InChI Key), InChI=1/C26H33N3O3/c1-18(2)27(19(3)4)16-23(30)17-28-20(5)24(25(31)21-12-8-6-9-13-21)26(32)29(28)22-14-10-7-11-15-22/h6-15,18-19,23,30H,16-17H2,1-5H3 (InChI with fixed H layer), O=C(c1ccccc1)C=2C(=O)N(c3ccccc3)N(C2C)CC(O)CN(C(C)C)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023824
title: NMR data for ethyl 6-chloro-5-formyl-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate , 3-pyridinecarboxylic acid, 6-chloro-5-formyl-1,4-dihydro-2-methyl-4-(4-nitrophenyl)-, ethyl ester , InChI=1S/C16H15ClN2O5/c1-3-24-16(21)13-9(2)18-15(17)12(8-20)14(13)10-4-6-11(7-5-10)19(22)23/h4-8,14,18H,3H2,1-2H3 (INChI), VFUMCVPYRRWWAI-UHFFFAOYSA-N (InChI Key), InChI=1/C16H15ClN2O5/c1-3-24-16(21)13-9(2)18-15(17)12(8-20)14(13)10-4-6-11(7-5-10)19(22)23/h4-8,14,18H,3H2,1-2H3 (InChI with fixed H layer), O=CC1=C(Cl)NC(=C(C(=O)OCC)C1c2ccc(cc2)[N+](=O)[O-])C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017605
title: NMR data for 2-(4-hydroxy-4a-methyl-8-methylenedecahydronaphthalen-2-yl)acrylic acid , 2-naphthaleneacetic acid, decahydro-4-hydroxy-4a-methyl-alpha,8-bis(methylene)- , InChI=1S/C15H22O3/c1-9-5-4-6-15(3)12(9)7-11(8-13(15)16)10(2)14(17)18/h11-13,16H,1-2,4-8H2,3H3,(H,17,18) (INChI), IBJRJSQUSVUUDO-UHFFFAOYSA-N (InChI Key), InChI=1/C15H22O3/c1-9-5-4-6-15(3)12(9)7-11(8-13(15)16)10(2)14(17)18/h11-13,16H,1-2,4-8H2,3H3,(H,17,18)/f/h17H (InChI with fixed H layer), O=C(O)C(=C)C1CC(O)C2(C)CCCC(=C)C2C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017923
title: NMR data for 9-[2,3-O-(1-methylethylidene)-5-O-(5-{4-[(E)-2-nitrovinyl]phenoxy}-5-oxopentanoyl)pentofuranosyl]-9H-purin-6-amine , 9H-purin-6-amine, 9-[2,3-O-(1-methylethylidene)-5-O-[5-[4-[(E)-2-nitroethenyl]phenoxy]-1,5-dioxopentyl]pentofuranosyl]- , InChI=1S/C26H28N6O9/c1-26(2)40-21-17(39-25(22(21)41-26)31-14-30-20-23(27)28-13-29-24(20)31)12-37-18(33)4-3-5-19(34)38-16-8-6-15(7-9-16)10-11-32(35)36/h6-11,13-14,17,21-22,25H,3-5,12H2,1-2H3,(H2,27,28,29)/b11-10+ (INChI), SEJKULMZPJGJEC-ZHACJKMWSA-N (InChI Key), InChI=1/C26H28N6O9/c1-26(2)40-21-17(39-25(22(21)41-26)31-14-30-20-23(27)28-13-29-24(20)31)12-37-18(33)4-3-5-19(34)38-16-8-6-15(7-9-16)10-11-32(35)36/h6-11,13-14,17,21-22,25H,3-5,12H2,1-2H3,(H2,27,28,29)/b11-10+/f/h27H2 (InChI with fixed H layer), O=C(Oc1ccc(cc1)C=C[N+](=O)[O-])CCCC(=O)OCC2OC(n3cnc4c(ncnc43)N)C5OC(OC25)(C)C (SMILES), C([H])([H])([H])C1(C([H])([H])[H])OC2([H])C([H])(C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C(=O)OC3=C([H])C([H])=C(C([H])=C3[H])C([H])=C([H])[N+](=O)[O-])OC([H])(C2([H])O1)N4C([H])=NC5=C4N=C([H])N=C5N([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017690
title: NMR data for 2-(1-hydroxy-1-methylethyl)-5-methyl-3,5-dihydrofuro[3,2-c]quinolin-4(2H)-one , furo[3,2-c]quinolin-4(2H)-one, 3,5-dihydro-2-(1-hydroxy-1-methylethyl)-5-methyl- , InChI=1S/C15H17NO3/c1-15(2,18)12-8-10-13(19-12)9-6-4-5-7-11(9)16(3)14(10)17/h4-7,12,18H,8H2,1-3H3 (INChI), CHFLECGFLPRCNV-UHFFFAOYSA-N (InChI Key), InChI=1/C15H17NO3/c1-15(2,18)12-8-10-13(19-12)9-6-4-5-7-11(9)16(3)14(10)17/h4-7,12,18H,8H2,1-3H3 (InChI with fixed H layer), O=C1C2=C(OC(C2)C(O)(C)C)c3ccccc3N1C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018365
title: NMR data for 5-oxo-D-prolyl-D-histidyl-D-tryptophyl-D-seryl-D-tyrosylglycyl-D-leucyl-N~5~-[amino(iminio)methyl]-D-ornithyl-D-prolyl-rel-glycinamide , glycinamide, 5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosylglycyl-L-leucyl-L-arginyl-L-prolyl-, conjugate monoacid , InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/p+1/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1 (INChI), XLXSAKCOAKORKW-AQJXLSMYSA-O (InChI Key), InChI=1/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/p+1/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1/fC55H76N17O13/h59-60,62-63,65-71H,56-58H2/q+1 (InChI with fixed H layer), O=C(N)CNC(=O)C1N(C(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2NC(=O)CC2)Cc3nc[nH]c3)Cc4c[nH]c5ccccc54)CO)Cc6ccc(O)cc6)CC(C)C)CCCNC(N)=[NH2+])CCC1 (SMILES), C([H])([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])(C(=O)N([H])C([H])(C([H])([H])C([H])([H])C([H])([H])N([H])C(=[N+]([H])[H])N([H])[H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])C1([H])C(=O)N([H])C([H])([H])C(=O)N([H])[H])N([H])C(=O)C([H])([H])N([H])C(=O)C([H])(C([H])([H])C2=C([H])C([H])=C(C([H])=C2[H])O[H])N([H])C(=O)C([H])(C([H])([H])O[H])N([H])C(=O)C([H])(C([H])([H])C3=C([H])N([H])C4=C3C([H])=C([H])C([H])=C4[H])N([H])C(=O)C([H])(C([H])([H])C5=C([H])N([H])C([H])=N5)N([H])C(=O)C6([H])C([H])([H])C([H])([H])C(=O)N6[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018925
title: NMR data for N,N'-bis(2-hydroxyphenyl)ethanediamide , ethanediamide, N,N'-bis(2-hydroxyphenyl)- , InChI=1S/C14H12N2O4/c17-11-7-3-1-5-9(11)15-13(19)14(20)16-10-6-2-4-8-12(10)18/h1-8,17-18H,(H,15,19)(H,16,20) (INChI), SKLVOJWBZJWSEN-UHFFFAOYSA-N (InChI Key), InChI=1/C14H12N2O4/c17-11-7-3-1-5-9(11)15-13(19)14(20)16-10-6-2-4-8-12(10)18/h1-8,17-18H,(H,15,19)(H,16,20)/f/h15-16H (InChI with fixed H layer), O=C(Nc1ccccc1O)C(=O)Nc2ccccc2O (SMILES)
DOI: 10.18716/nmrshiftdb2/10016134
title: NMR data for octahydro-2H-thiochromene , 2H-1-benzothiopyran, octahydro- , InChI=1S/C9H16S/c1-2-6-9-8(4-1)5-3-7-10-9/h8-9H,1-7H2 (INChI), ILOILTHGYLSHSI-UHFFFAOYSA-N (InChI Key), InChI=1/C9H16S/c1-2-6-9-8(4-1)5-3-7-10-9/h8-9H,1-7H2 (InChI with fixed H layer), S1CCCC2CCCCC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017919
title: NMR data for N,N'-dimethyl-1,3-diphenylpropane-1,3-diamine , 1,3-propanediamine, N,N'-dimethyl-1,3-diphenyl- , InChI=1S/C17H22N2/c1-18-16(14-9-5-3-6-10-14)13-17(19-2)15-11-7-4-8-12-15/h3-12,16-19H,13H2,1-2H3 (INChI), FGSUUCAEXRNMMY-UHFFFAOYSA-N (InChI Key), InChI=1/C17H22N2/c1-18-16(14-9-5-3-6-10-14)13-17(19-2)15-11-7-4-8-12-15/h3-12,16-19H,13H2,1-2H3 (InChI with fixed H layer), c1ccc(cc1)C(NC)CC(NC)c2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019192
title: NMR data for (3aR,7S,9R,10E,11aS)-7-hydroxy-10-methyl-3,6-bis(methylene)-2-oxo-2,3,3a,4,5,6,7,8,9,11a-decahydrocyclodeca[b]furan-9-yl rel-acetate , cyclodeca[b]furan-2(3H)-one, 9-(acetyloxy)-3a,4,5,6,7,8,9,11a-octahydro-7-hydroxy-10-methyl-3,6-bis(methylene)-, (3aS,7R,9S,10E,11aR)- , InChI=1S/C17H22O5/c1-9-5-6-13-11(3)17(20)22-16(13)7-10(2)15(8-14(9)19)21-12(4)18/h7,13-16,19H,1,3,5-6,8H2,2,4H3/b10-7+/t13-,14+,15-,16+/m0/s1 (INChI), FRVJRTSITFTIKU-IBHPBCOVSA-N (InChI Key), InChI=1/C17H22O5/c1-9-5-6-13-11(3)17(20)22-16(13)7-10(2)15(8-14(9)19)21-12(4)18/h7,13-16,19H,1,3,5-6,8H2,2,4H3/b10-7+/t13-,14+,15-,16+/m0/s1 (InChI with fixed H layer), O=C1OC2C=C(C)C(OC(=O)C)CC(O)C(=C)CCC2C1=C (SMILES), C([H])([H])=C1C([H])([H])C([H])([H])C2([H])C(=C([H])[H])C(=O)OC2([H])C([H])=C(C([H])([H])[H])C([H])(C([H])([H])C1([H])O[H])OC(=O)C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016348
title: NMR data for 9-(5-O-phosphonopentofuranosyl)-9H-purin-6-amine , 9H-purin-6-amine, 9-(5-O-phosphonopentofuranosyl)- , InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20) (INChI), UDMBCSSLTHHNCD-UHFFFAOYSA-N (InChI Key), InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/f/h18-19H,11H2 (InChI with fixed H layer), O=P(O)(O)OCC1OC(n2cnc3c(ncnc32)N)C(O)C1O (SMILES)
DOI: 10.18716/nmrshiftdb2/10018475
title: NMR data for 1-(4,4,7-trimethylhexahydro-4H-1,3-benzoxathiin-2-yl)ethyl 4-nitrobenzoate , 4H-1,3-benzoxathiin-2-methanol, hexahydro-alpha,4,4,7-tetramethyl-, 4-nitrobenzoate , InChI=1S/C20H27NO5S/c1-12-5-10-16-17(11-12)26-19(27-20(16,3)4)13(2)25-18(22)14-6-8-15(9-7-14)21(23)24/h6-9,12-13,16-17,19H,5,10-11H2,1-4H3 (INChI), RUEOEDMYSMREHX-UHFFFAOYSA-N (InChI Key), InChI=1/C20H27NO5S/c1-12-5-10-16-17(11-12)26-19(27-20(16,3)4)13(2)25-18(22)14-6-8-15(9-7-14)21(23)24/h6-9,12-13,16-17,19H,5,10-11H2,1-4H3 (InChI with fixed H layer), O=C(OC(C)C1OC2CC(C)CCC2C(S1)(C)C)c3ccc(cc3)[N+](=O)[O-] (SMILES)
DOI: 10.18716/nmrshiftdb2/10017676
title: NMR data for 17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol , morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- , InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3 (INChI), BQJCRHHNABKAKU-UHFFFAOYSA-N (InChI Key), InChI=1/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3 (InChI with fixed H layer), Oc1ccc2c3c1OC4C(O)C=CC5C(N(C)CCC345)C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019398
title: NMR data for rel-(1R,4S,4aR,10aS)-1,4,4a,10a-tetrahydro-1,4-methanobenzo[a]azulene-7,10-dione , 1,4-methanobenz[a]azulene-7,10-dione, 1,4,4a,10a-tetrahydro-, (1R,4S,4aR,10aS)- , InChI=1S/C15H12O2/c16-10-3-5-11-12(6-4-10)15(17)14-9-2-1-8(7-9)13(11)14/h1-6,8-9,13-14H,7H2/t8-,9+,13+,14+/m1/s1 (INChI), NAOJEISRXASBNL-GHSKTYPESA-N (InChI Key), InChI=1/C15H12O2/c16-10-3-5-11-12(6-4-10)15(17)14-9-2-1-8(7-9)13(11)14/h1-6,8-9,13-14H,7H2/t8-,9+,13+,14+/m1/s1 (InChI with fixed H layer), O=C1C=CC=2C(=O)C3C4C=CC(C4)C3C2C=C1 (SMILES), C1([H])=C([H])C2([H])C([H])([H])C1([H])C3([H])C4=C(C([H])=C([H])C(=O)C([H])=C4[H])C(=O)C23[H] (chiral SMILES)