cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10018956
title: NMR data for 2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine , 1H-3-benzazepine, 2-(3,4-dimethoxyphenyl)-2,3,4,5-tetrahydro-7,8-dimethoxy-3-methyl- , InChI=1S/C21H27NO4/c1-22-9-8-14-11-20(25-4)21(26-5)13-16(14)10-17(22)15-6-7-18(23-2)19(12-15)24-3/h6-7,11-13,17H,8-10H2,1-5H3 (INChI), HXXLOGDVZLXPAP-UHFFFAOYSA-N (InChI Key), InChI=1/C21H27NO4/c1-22-9-8-14-11-20(25-4)21(26-5)13-16(14)10-17(22)15-6-7-18(23-2)19(12-15)24-3/h6-7,11-13,17H,8-10H2,1-5H3 (InChI with fixed H layer), O(c1ccc(cc1OC)C2N(C)CCc3cc(OC)c(OC)cc3C2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016455
title: NMR data for 2,3-bis(methylene)bicyclo[2.2.1]heptane , bicyclo[2.2.1]heptane, 2,3-bis(methylene)- , InChI=1S/C9H12/c1-6-7(2)9-4-3-8(6)5-9/h8-9H,1-5H2 (INChI), GUBNJQWOCZEVSJ-UHFFFAOYSA-N (InChI Key), InChI=1/C9H12/c1-6-7(2)9-4-3-8(6)5-9/h8-9H,1-5H2 (InChI with fixed H layer), C=C1C(=C)C2CCC1C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023764
title: NMR data for 2-chloro-5-(1-methylpyrrolidin-2-yl)pyridine , pyridine, 2-chloro-5-(1-methyl-2-pyrrolidinyl)- , InChI=1S/C10H13ClN2/c1-13-6-2-3-9(13)8-4-5-10(11)12-7-8/h4-5,7,9H,2-3,6H2,1H3 (INChI), SVVOLGNZRGLPIU-UHFFFAOYSA-N (InChI Key), InChI=1/C10H13ClN2/c1-13-6-2-3-9(13)8-4-5-10(11)12-7-8/h4-5,7,9H,2-3,6H2,1H3 (InChI with fixed H layer), Clc1ncc(cc1)C2N(C)CCC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019250
title: NMR data for 3-benzyl-1,2,3-trimethyldiaziridine , diaziridine, 1,2,3-trimethyl-3-(phenylmethyl)- , InChI=1S/C11H16N2/c1-11(12(2)13(11)3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/t11-,12+,13?/m0/s1 (INChI), MEJYCQNJFDSZAE-LAGVYOHYSA-N (InChI Key), InChI=1/C11H16N2/c1-11(12(2)13(11)3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/t11-,12+,13?/m0/s1 (InChI with fixed H layer), c1ccc(cc1)CC2(N(N2C)C)C (SMILES), C([H])([H])([H])C1(C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])N(C([H])([H])[H])N1C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10015818
title: NMR data for bicyclo[2.2.1]heptan-2-one , bicyclo[2.2.1]heptan-2-one , InChI=1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2 (INChI), KPMKEVXVVHNIEY-UHFFFAOYSA-N (InChI Key), InChI=1/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2 (InChI with fixed H layer), O=C1CC2CCC1C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018824
title: NMR data for 3-(methylthio)-4-nitro-1,3-dihydro-2H-indol-2-one , 2H-indol-2-one, 1,3-dihydro-3-(methylthio)-4-nitro- , InChI=1S/C9H8N2O3S/c1-15-8-7-5(10-9(8)12)3-2-4-6(7)11(13)14/h2-4,8H,1H3,(H,10,12) (INChI), DQGAFWFNGUKXQJ-UHFFFAOYSA-N (InChI Key), InChI=1/C9H8N2O3S/c1-15-8-7-5(10-9(8)12)3-2-4-6(7)11(13)14/h2-4,8H,1H3,(H,10,12)/f/h10H (InChI with fixed H layer), O=C1Nc2cccc(c2C1SC)[N+](=O)[O-] (SMILES)
DOI: 10.18716/nmrshiftdb2/10017892
title: NMR data for methyl 3-(2-furyl)-3-hydroxy-2,2-dimethylpropanoate , 2-furanpropanoic acid, beta-hydroxy-alpha,alpha-dimethyl-, methyl ester , InChI=1S/C10H14O4/c1-10(2,9(12)13-3)8(11)7-5-4-6-14-7/h4-6,8,11H,1-3H3 (INChI), UXTQQFQOPKNFBW-UHFFFAOYSA-N (InChI Key), InChI=1/C10H14O4/c1-10(2,9(12)13-3)8(11)7-5-4-6-14-7/h4-6,8,11H,1-3H3 (InChI with fixed H layer), O=C(OC)C(C)(C)C(O)c1occc1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018570
title: NMR data for 3,6-dibromo-3,3a,6,6a-tetrahydropentalene-1,4-dicarbonitrile , 1,4-pentalenedicarbonitrile, 3,6-dibromo-3,3a,6,6a-tetrahydro- , InChI=1S/C10H6Br2N2/c11-7-1-5(3-13)9-8(12)2-6(4-14)10(7)9/h1-2,7-10H (INChI), PRFCLFWYDGBLCX-UHFFFAOYSA-N (InChI Key), InChI=1/C10H6Br2N2/c11-7-1-5(3-13)9-8(12)2-6(4-14)10(7)9/h1-2,7-10H (InChI with fixed H layer), N#CC1=CC(Br)C2C(C#N)=CC(Br)C12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018484
title: NMR data for (4aR,5R,8R,8aS)-2,3,4a,5,8,8a-hexahydro-5,8-ethano-1,4-benzodioxin-6-yl rel-acetate , 5,8-ethano-1,4-benzodioxin-6-ol, 2,3,4a,5,8,8a-hexahydro-, acetate, (4aR,5R,8R,8aS)- , InChI=1S/C12H16O4/c1-7(13)16-10-6-8-2-3-9(10)12-11(8)14-4-5-15-12/h6,8-9,11-12H,2-5H2,1H3/t8-,9+,11+,12-/m1/s1 (INChI), SVOIPJNUXJEZQX-LLHIFLOGSA-N (InChI Key), InChI=1/C12H16O4/c1-7(13)16-10-6-8-2-3-9(10)12-11(8)14-4-5-15-12/h6,8-9,11-12H,2-5H2,1H3/t8-,9+,11+,12-/m1/s1 (InChI with fixed H layer), O=C(OC1=CC2CCC1C3OCCOC32)C (SMILES), C([H])([H])([H])C(=O)OC1=C([H])C2([H])C([H])([H])C([H])([H])C1([H])C3([H])C2([H])OC([H])([H])C([H])([H])O3 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016125
title: NMR data for 7-oxabicyclo[4.1.0]heptane , 7-oxabicyclo[4.1.0]heptane , InChI=1S/C6H10O/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2 (INChI), ZWAJLVLEBYIOTI-UHFFFAOYSA-N (InChI Key), InChI=1/C6H10O/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2 (InChI with fixed H layer), O1C2CCCCC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019059
title: NMR data for rel-(3aR,4R,7S,7aS)-8-hydroxy-2-(2-phenylethyl)hexahydro-1H-4,7-methanoisoindole-1,3-dione , 4,7-methano-1H-isoindole-1,3(2H)-dione, hexahydro-8-hydroxy-2-(2-phenylethyl)-, (3aR,4R,7S,7aS)- , InChI=1S/C17H19NO3/c19-15-11-6-7-12(15)14-13(11)16(20)18(17(14)21)9-8-10-4-2-1-3-5-10/h1-5,11-15,19H,6-9H2/t11-,12+,13-,14+,15? (INChI), XJVGVDMEYVMKTL-RRIFHVCJSA-N (InChI Key), InChI=1/C17H19NO3/c19-15-11-6-7-12(15)14-13(11)16(20)18(17(14)21)9-8-10-4-2-1-3-5-10/h1-5,11-15,19H,6-9H2/t11-,12+,13-,14+,15? (InChI with fixed H layer), O=C1N(C(=O)C2C1C3CCC2C3O)CCc4ccccc4 (SMILES), C1([H])=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])N2C(=O)C3([H])C4([H])C([H])([H])C([H])([H])C([H])(C3([H])C2=O)C4([H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017638
title: NMR data for rel-(3R,9R)-6-(3-furyl)-3,9-dimethyloctahydro-2H-quinolizin-3-ol , 2H-quinolizin-3-ol, 6-(3-furanyl)octahydro-3,9-dimethyl-, (3R,9R)- , InChI=1S/C15H23NO2/c1-11-3-4-14(12-6-8-18-9-12)16-10-15(2,17)7-5-13(11)16/h6,8-9,11,13-14,17H,3-5,7,10H2,1-2H3/t11-,13?,14?,15-/m1/s1 (INChI), DZKOJPWTBVWCGX-GALLPEHLSA-N (InChI Key), InChI=1/C15H23NO2/c1-11-3-4-14(12-6-8-18-9-12)16-10-15(2,17)7-5-13(11)16/h6,8-9,11,13-14,17H,3-5,7,10H2,1-2H3/t11-,13?,14?,15-/m1/s1 (InChI with fixed H layer), OC1(C)CN2C(c3cocc3)CCC(C)C2CC1 (SMILES), C([H])([H])([H])C1([H])C([H])([H])C([H])([H])C([H])(C2=C([H])OC([H])=C2[H])N3C([H])([H])C(C([H])([H])[H])(C([H])([H])C([H])([H])C13[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018034
title: NMR data for (3Z)-1,2-dihydro-3H-pyrido[3,2,1-kl]phenothiazin-3-one oxime 7,7-dioxide , 3H-pyrido[3,2,1-kl]phenothiazin-3-one, 1,2-dihydro-, oxime, 7,7-dioxide, (3Z)- , InChI=1S/C15H12N2O3S/c18-16-11-8-9-17-12-5-1-2-6-13(12)21(19,20)14-7-3-4-10(11)15(14)17/h1-7,18H,8-9H2/b16-11- (INChI), UIAIJSRCKACELN-WJDWOHSUSA-N (InChI Key), InChI=1/C15H12N2O3S/c18-16-11-8-9-17-12-5-1-2-6-13(12)21(19,20)14-7-3-4-10(11)15(14)17/h1-7,18H,8-9H2/b16-11- (InChI with fixed H layer), O=S1(=O)c2ccccc2N3c4c(cccc41)C(=NO)CC3 (SMILES), C1([H])=C([H])C2=C(C([H])=C1[H])S(=O)(=O)C3=C4C(=C([H])C([H])=C3[H])C(=NO[H])C([H])([H])C([H])([H])N24 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019015
title: NMR data for (3E)-3-ethylidene-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine , indolo[2,3-a]quinolizine, 3-ethylidene-1,2,3,4,6,7,12,12b-octahydro-, (3E)- , InChI=1S/C17H20N2/c1-2-12-7-8-16-17-14(9-10-19(16)11-12)13-5-3-4-6-15(13)18-17/h2-6,16,18H,7-11H2,1H3/b12-2+ (INChI), GVGJKCCVRKFWAF-SWGQDTFXSA-N (InChI Key), InChI=1/C17H20N2/c1-2-12-7-8-16-17-14(9-10-19(16)11-12)13-5-3-4-6-15(13)18-17/h2-6,16,18H,7-11H2,1H3/b12-2+ (InChI with fixed H layer), c1ccc2c(c1)[nH]c3c2CCN4CC(=CC)CCC34 (SMILES), C([H])([H])([H])C([H])=C1C([H])([H])C([H])([H])C2([H])C3=C(C([H])([H])C([H])([H])N2C1([H])[H])C4=C(C([H])=C([H])C([H])=C4[H])N3[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017928
title: NMR data for tert-butyl 4-[(1E)-3-bromoprop-1-en-1-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate , 3-oxazolidinecarboxylic acid, 4-[(1E)-3-bromo-1-propenyl]-2,2-dimethyl-, 1,1-dimethylethyl ester , InChI=1S/C13H22BrNO3/c1-12(2,3)18-11(16)15-10(7-6-8-14)9-17-13(15,4)5/h6-7,10H,8-9H2,1-5H3/b7-6+ (INChI), LRQFEHKKEOQOPY-VOTSOKGWSA-N (InChI Key), InChI=1/C13H22BrNO3/c1-12(2,3)18-11(16)15-10(7-6-8-14)9-17-13(15,4)5/h6-7,10H,8-9H2,1-5H3/b7-6+ (InChI with fixed H layer), O=C(OC(C)(C)C)N1C(C=CCBr)COC1(C)C (SMILES), C([H])([H])([H])C(C([H])([H])[H])(C([H])([H])[H])OC(=O)N1C([H])(C([H])=C([H])C([H])([H])Br)C([H])([H])OC1(C([H])([H])[H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023751
title: NMR data for [1-(1-chloro-2-methylprop-1-en-1-yl)pyrrolidin-2-yl]methyl pivalate , propanoic acid, 2,2-dimethyl-, [1-(1-chloro-2-methyl-1-propenyl)-2-pyrrolidinyl]methyl ester , InChI=1S/C14H24ClNO2/c1-10(2)12(15)16-8-6-7-11(16)9-18-13(17)14(3,4)5/h11H,6-9H2,1-5H3 (INChI), ZBIAEJFWHJWODP-UHFFFAOYSA-N (InChI Key), InChI=1/C14H24ClNO2/c1-10(2)12(15)16-8-6-7-11(16)9-18-13(17)14(3,4)5/h11H,6-9H2,1-5H3 (InChI with fixed H layer), O=C(OCC1N(C(Cl)=C(C)C)CCC1)C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019053
title: NMR data for rel-(3aR,4R,7S,7aS)-8-(1-methylethylidene)hexahydro-1H-4,7-methanoisoindole-1,3-dione , 4,7-methano-1H-isoindole-1,3(2H)-dione, hexahydro-8-(1-methylethylidene)-, (3aR,4R,7S,7aS)- , InChI=1S/C12H15NO2/c1-5(2)8-6-3-4-7(8)10-9(6)11(14)13-12(10)15/h6-7,9-10H,3-4H2,1-2H3,(H,13,14,15)/t6-,7+,9+,10- (INChI), MOTBPVCOQQBGNY-SWOGREBESA-N (InChI Key), InChI=1/C12H15NO2/c1-5(2)8-6-3-4-7(8)10-9(6)11(14)13-12(10)15/h6-7,9-10H,3-4H2,1-2H3,(H,13,14,15)/t6-,7+,9+,10-/f/h13H (InChI with fixed H layer), O=C1NC(=O)C2C3C(=C(C)C)C(CC3)C12 (SMILES), C([H])([H])([H])C(=C1C2([H])C([H])([H])C([H])([H])C1([H])C3([H])C2([H])C(=O)N([H])C3=O)C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016319
title: NMR data for 4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide , 2-naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo- , InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30) (INChI), OFVLGDICTFRJMM-UHFFFAOYSA-N (InChI Key), InChI=1/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/f/h23H2 (InChI with fixed H layer), O=C(N)C=1C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(O)(C)C3CC2C(C1O)N(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018577
title: NMR data for methyl 6-bromo-7-fluoro-2,3-didehydroaspidospermidine-3-carboxylate , aspidospermidine-3-carboxylic acid, 6-bromo-2,3-didehydro-7-fluoro-, methyl ester , InChI=1S/C21H24BrFN2O2/c1-3-20-10-12(18(26)27-2)17-21(13-6-4-5-7-15(13)24-17)8-9-25(19(20)21)11-14(23)16(20)22/h4-7,14,16,19,24H,3,8-11H2,1-2H3 (INChI), BUOLLJHOBXVQLF-UHFFFAOYSA-N (InChI Key), InChI=1/C21H24BrFN2O2/c1-3-20-10-12(18(26)27-2)17-21(13-6-4-5-7-15(13)24-17)8-9-25(19(20)21)11-14(23)16(20)22/h4-7,14,16,19,24H,3,8-11H2,1-2H3 (InChI with fixed H layer), O=C(OC)C1=C2Nc3ccccc3C24CCN5CC(F)C(Br)C(C1)(CC)C54 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018695
title: NMR data for 3',5,5',7-tetra-tert-butyl-3-methyl-2'H,3H-spiro[1-benzofuran-2,1'-cyclohexa[3,5]dien]-2'-one , spiro[benzofuran-2(3H),1'-cyclohexa[3,5]dien]-2'-one, 3',5,5',7-tetrakis(1,1-dimethylethyl)-3-methyl- , InChI=1S/C30H44O2/c1-18-21-14-19(26(2,3)4)15-22(28(8,9)10)24(21)32-30(18)17-20(27(5,6)7)16-23(25(30)31)29(11,12)13/h14-18H,1-13H3 (INChI), KNHYJJWJVFHVCL-UHFFFAOYSA-N (InChI Key), InChI=1/C30H44O2/c1-18-21-14-19(26(2,3)4)15-22(28(8,9)10)24(21)32-30(18)17-20(27(5,6)7)16-23(25(30)31)29(11,12)13/h14-18H,1-13H3 (InChI with fixed H layer), O=C1C(=CC(=CC21Oc3c(cc(cc3C(C)(C)C)C(C)(C)C)C2C)C(C)(C)C)C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018130
title: NMR data for 1-[2-deoxy-2-(methylsulfonyl)pentofuranosyl]pyrimidine-2,4(1H,3H)-dione , 2,4(1H,3H)-pyrimidinedione, 1-[2-deoxy-2-(methylsulfonyl)pentofuranosyl]- , InChI=1S/C10H14N2O7S/c1-20(17,18)8-7(15)5(4-13)19-9(8)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16) (INChI), GNTXIAMUSSTSEA-UHFFFAOYSA-N (InChI Key), InChI=1/C10H14N2O7S/c1-20(17,18)8-7(15)5(4-13)19-9(8)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/f/h11H (InChI with fixed H layer), O=C1C=CN(C(=O)N1)C2OC(CO)C(O)C2S(=O)(=O)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023447
title: NMR data for 3-cyclopropylcyclopentene , cyclopentene, 3-cyclopropyl- , InChI=1S/C8H12/c1-2-4-7(3-1)8-5-6-8/h1,3,7-8H,2,4-6H2 (INChI), WJCSYFUDSKIOBA-UHFFFAOYSA-N (InChI Key), InChI=1/C8H12/c1-2-4-7(3-1)8-5-6-8/h1,3,7-8H,2,4-6H2 (InChI with fixed H layer), C1=CC(CC1)C2CC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016770
title: NMR data for 3-bromobutan-2-one , 2-butanone, 3-bromo- , InChI=1S/C4H7BrO/c1-3(5)4(2)6/h3H,1-2H3 (INChI), BNBOUFHCTIFWHN-UHFFFAOYSA-N (InChI Key), InChI=1/C4H7BrO/c1-3(5)4(2)6/h3H,1-2H3 (InChI with fixed H layer), O=C(C)C(Br)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019313
title: NMR data for tetrahydrospiro[3,7-dioxabicyclo[4.1.0]heptane-2,2'-pyran] , spiro[3,7-dioxabicyclo[4.1.0]heptane-2,2'-[2H]pyran], tetrahydro- , InChI=1S/C9H14O3/c1-2-5-10-9(4-1)8-7(12-8)3-6-11-9/h7-8H,1-6H2 (INChI), MFBUCXWGINVGNC-UHFFFAOYSA-N (InChI Key), InChI=1/C9H14O3/c1-2-5-10-9(4-1)8-7(12-8)3-6-11-9/h7-8H,1-6H2 (InChI with fixed H layer), O1CCCCC12OCCC3OC32 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023341
title: NMR data for N-(6-nitro-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide , acetamide, N-(5,6,7,8-tetrahydro-6-nitro-1-naphthalenyl)- , InChI=1S/C12H14N2O3/c1-8(15)13-12-4-2-3-9-7-10(14(16)17)5-6-11(9)12/h2-4,10H,5-7H2,1H3,(H,13,15) (INChI), KLLUJXPJPBIOJF-UHFFFAOYSA-N (InChI Key), InChI=1/C12H14N2O3/c1-8(15)13-12-4-2-3-9-7-10(14(16)17)5-6-11(9)12/h2-4,10H,5-7H2,1H3,(H,13,15)/f/h13H (InChI with fixed H layer), O=C(Nc1cccc2c1CCC([N+](=O)[O-])C2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016456
title: NMR data for 5,6-bis(methylene)bicyclo[2.2.1]hept-2-ene , bicyclo[2.2.1]hept-2-ene, 5,6-bis(methylene)- , InChI=1S/C9H10/c1-6-7(2)9-4-3-8(6)5-9/h3-4,8-9H,1-2,5H2 (INChI), LEHFKOPSVFOJDF-UHFFFAOYSA-N (InChI Key), InChI=1/C9H10/c1-6-7(2)9-4-3-8(6)5-9/h3-4,8-9H,1-2,5H2 (InChI with fixed H layer), C=C1C(=C)C2C=CC1C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017824
title: NMR data for 5,6-dimethyl-1,2,3,4-tetrahydro-1,4-methanonaphthalene , 1,4-methanonaphthalene, 1,2,3,4-tetrahydro-5,6-dimethyl- , InChI=1S/C13H16/c1-8-3-6-12-10-4-5-11(7-10)13(12)9(8)2/h3,6,10-11H,4-5,7H2,1-2H3 (INChI), RJUTZFRMAJOIJT-UHFFFAOYSA-N (InChI Key), InChI=1/C13H16/c1-8-3-6-12-10-4-5-11(7-10)13(12)9(8)2/h3,6,10-11H,4-5,7H2,1-2H3 (InChI with fixed H layer), c1cc2c(c(c1C)C)C3CCC2C3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022009
title: NMR data for 1,2,3,4,5,6,8,9,10,11,12,13-dodecahydrodicycloocta[b,e][1,4]diselenine , dicycloocta[b,e][1,4]diselenin, 1,2,3,4,5,6,8,9,10,11,12,13-dodecahydro- , InChI=1S/C16H24Se2/c1-2-6-10-14-13(9-5-1)17-15-11-7-3-4-8-12-16(15)18-14/h1-12H2 (INChI), GDXWYDHLYZLGBT-UHFFFAOYSA-N (InChI Key), InChI=1/C16H24Se2/c1-2-6-10-14-13(9-5-1)17-15-11-7-3-4-8-12-16(15)18-14/h1-12H2 (InChI with fixed H layer), [Se]1C2=C([Se]C3=C1CCCCCC3)CCCCCC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021816
title: NMR data for 5-phenyl-2-propyl-2,3,4,5,6,7-hexahydro-1H-isoindol-1-one , 1H-isoindol-1-one, 2,3,4,5,6,7-hexahydro-5-phenyl-2-propyl- , InChI=1S/C17H21NO/c1-2-10-18-12-15-11-14(8-9-16(15)17(18)19)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3 (INChI), YCVAIQCWBNNNOU-UHFFFAOYSA-N (InChI Key), InChI=1/C17H21NO/c1-2-10-18-12-15-11-14(8-9-16(15)17(18)19)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3 (InChI with fixed H layer), O=C1C2=C(CN1CCC)CC(c3ccccc3)CC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022056
title: NMR data for 4-amino-2-(4-methoxyphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile , pyrimido[1,2-a]benzimidazole-3-carbonitrile, 4-amino-1,2-dihydro-2-(4-methoxyphenyl)- , InChI=1S/C18H15N5O/c1-24-12-8-6-11(7-9-12)16-13(10-19)17(20)23-15-5-3-2-4-14(15)21-18(23)22-16/h2-9,16H,20H2,1H3,(H,21,22) (INChI), JOFZWWALFYEHAW-UHFFFAOYSA-N (InChI Key), InChI=1/C18H15N5O/c1-24-12-8-6-11(7-9-12)16-13(10-19)17(20)23-15-5-3-2-4-14(15)21-18(23)22-16/h2-9,16H,20H2,1H3,(H,21,22)/f/h22H (InChI with fixed H layer), N#CC1=C(N)n2c(nc3ccccc32)NC1c4ccc(OC)cc4 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023796
title: NMR data for 6-chloro-9-(7-oxabicyclo[4.1.0]hept-2-yl)-9H-purine , 9H-purine, 6-chloro-9-(7-oxabicyclo[4.1.0]hept-2-yl)- , InChI=1S/C11H11ClN4O/c12-10-8-11(14-4-13-10)16(5-15-8)6-2-1-3-7-9(6)17-7/h4-7,9H,1-3H2 (INChI), GFRRSRKADAGTHI-UHFFFAOYSA-N (InChI Key), InChI=1/C11H11ClN4O/c12-10-8-11(14-4-13-10)16(5-15-8)6-2-1-3-7-9(6)17-7/h4-7,9H,1-3H2 (InChI with fixed H layer), Clc1ncnc2c1ncn2C3CCCC4OC43 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022386
title: NMR data for 2-isopropyl-1-[2,3,4,6-tetrakis-O-(2,2-dimethylpropanoyl)hexopyranosyl]piperidin-4-one , 4-piperidinone, 2-(1-methylethyl)-1-[2,3,4,6-tetrakis-O-(2,2-dimethyl-1-oxopropyl)hexopyranosyl]- , InChI=1S/C34H57NO10/c1-19(2)21-17-20(36)15-16-35(21)26-25(45-30(40)34(12,13)14)24(44-29(39)33(9,10)11)23(43-28(38)32(6,7)8)22(42-26)18-41-27(37)31(3,4)5/h19,21-26H,15-18H2,1-14H3 (INChI), JSOWSKIMLNWGCG-UHFFFAOYSA-N (InChI Key), InChI=1/C34H57NO10/c1-19(2)21-17-20(36)15-16-35(21)26-25(45-30(40)34(12,13)14)24(44-29(39)33(9,10)11)23(43-28(38)32(6,7)8)22(42-26)18-41-27(37)31(3,4)5/h19,21-26H,15-18H2,1-14H3 (InChI with fixed H layer), O=C(OCC1OC(N2CCC(=O)CC2C(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019227
title: NMR data for rel-(4aR,8aS)-1-bromo-3-methoxy-11-methyl-7,8,10,11-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepine-6,12(5H,9H)-dione , 6H-benzofuro[3a,3,2-ef][2]benzazepine-6,12(9H)-dione, 1-bromo-4a,5,7,8,10,11-hexahydro-3-methoxy-11-methyl-, (4aR,8aS)- , InChI=1S/C17H18BrNO4/c1-19-6-5-17-4-3-9(20)7-12(17)23-15-11(22-2)8-10(18)13(14(15)17)16(19)21/h8,12H,3-7H2,1-2H3/t12-,17-/m1/s1 (INChI), AMYZEWPVNZMAFG-SJKOYZFVSA-N (InChI Key), InChI=1/C17H18BrNO4/c1-19-6-5-17-4-3-9(20)7-12(17)23-15-11(22-2)8-10(18)13(14(15)17)16(19)21/h8,12H,3-7H2,1-2H3/t12-,17-/m1/s1 (InChI with fixed H layer), O=C1c2c(Br)cc(OC)c3OC4CC(=O)CCC4(c32)CCN1C (SMILES), C([H])([H])([H])N1C([H])([H])C([H])([H])C23C([H])([H])C([H])([H])C(=O)C([H])([H])C2([H])OC4=C3C(=C(C([H])=C4OC([H])([H])[H])Br)C1=O (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10021791
title: NMR data for 2-(chloromethyl)oxirane , oxirane, 2-(chloromethyl)- , InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2 (INChI), BRLQWZUYTZBJKN-UHFFFAOYSA-N (InChI Key), InChI=1/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2 (InChI with fixed H layer), ClCC1OC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017926
title: NMR data for (3E)-2,6-diamino-2-methylhept-3-enedioic acid , 3-heptenedioic acid, 2,6-diamino-2-methyl-, (3E)- , InChI=1S/C8H14N2O4/c1-8(10,7(13)14)4-2-3-5(9)6(11)12/h2,4-5H,3,9-10H2,1H3,(H,11,12)(H,13,14)/b4-2+ (INChI), KZTBZMKHDWRBTP-DUXPYHPUSA-N (InChI Key), InChI=1/C8H14N2O4/c1-8(10,7(13)14)4-2-3-5(9)6(11)12/h2,4-5H,3,9-10H2,1H3,(H,11,12)(H,13,14)/b4-2+/f/h11,13H (InChI with fixed H layer), O=C(O)C(N)CC=CC(N)(C(=O)O)C (SMILES), C([H])([H])([H])C(C([H])=C([H])C([H])([H])C([H])(C(=O)O[H])N([H])[H])(C(=O)O[H])N([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022373
title: NMR data for methyl (4-oxo-2-pyridin-4-ylhexahydro-5H-isoxazolo[2,3-a]pyrazin-5-yl)acetate , 5H-isoxazolo[2,3-a]pyrazine-5-acetic acid, hexahydro-4-oxo-2-(4-pyridinyl)-, methyl ester , InChI=1S/C14H17N3O4/c1-20-13(18)9-16-6-7-17-11(14(16)19)8-12(21-17)10-2-4-15-5-3-10/h2-5,11-12H,6-9H2,1H3 (INChI), CMWGAXZTDPQKEW-UHFFFAOYSA-N (InChI Key), InChI=1/C14H17N3O4/c1-20-13(18)9-16-6-7-17-11(14(16)19)8-12(21-17)10-2-4-15-5-3-10/h2-5,11-12H,6-9H2,1H3 (InChI with fixed H layer), O=C(OC)CN1C(=O)C2N(OC(c3ccncc3)C2)CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017672
title: NMR data for 1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[de][1,3]benzodioxolo[5,6-g]quinoline , 4H-benzo[de][1,3]benzodioxolo[5,6-g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl- , InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3 (INChI), WSVWKHTVFGTTKJ-UHFFFAOYSA-N (InChI Key), InChI=1/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3 (InChI with fixed H layer), O(c1cc2c3c(c1OC)-c4cc5OCOc5cc4CC3N(C)CC2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016771
title: NMR data for 3-chlorobutan-2-one , 2-butanone, 3-chloro- , InChI=1S/C4H7ClO/c1-3(5)4(2)6/h3H,1-2H3 (INChI), OIMRLHCSLQUXLL-UHFFFAOYSA-N (InChI Key), InChI=1/C4H7ClO/c1-3(5)4(2)6/h3H,1-2H3 (InChI with fixed H layer), O=C(C)C(Cl)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018466
title: NMR data for 4,4,8-trimethyltricyclo[6.3.1.0~2,5~]dodec-1(11)-en-10-ol , tricyclo[6.3.1.0~2,5~]dodec-11-en-10-ol, 4,4,8-trimethyl- , InChI=1S/C15H24O/c1-14(2)9-12-10-6-11(16)8-15(3,7-10)5-4-13(12)14/h6,11-13,16H,4-5,7-9H2,1-3H3 (INChI), ZFCWIYMRAXIXKT-UHFFFAOYSA-N (InChI Key), InChI=1/C15H24O/c1-14(2)9-12-10-6-11(16)8-15(3,7-10)5-4-13(12)14/h6,11-13,16H,4-5,7-9H2,1-3H3 (InChI with fixed H layer), OC1C=C2CC(C)(CCC3C2CC3(C)C)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019257
title: NMR data for rel-(2R,4S,6s)-2,4,6-trimethyl-1,5-diazabicyclo[3.1.0]hexane , 1,5-diazabicyclo[3.1.0]hexane, 2,4,6-trimethyl-, (2R,4S)- , InChI=1S/C7H14N2/c1-5-4-6(2)9-7(3)8(5)9/h5-7H,4H2,1-3H3/t5-,6+,7-,8?,9? (INChI), NLMJDJJMLLUEDB-ADGKADCWSA-N (InChI Key), InChI=1/C7H14N2/c1-5-4-6(2)9-7(3)8(5)9/h5-7H,4H2,1-3H3/t5-,6+,7-,8?,9? (InChI with fixed H layer), N12N(C1C)C(C)CC2C (SMILES), C([H])([H])([H])C1([H])C([H])([H])C([H])(C([H])([H])[H])N2C([H])(C([H])([H])[H])N12 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023460
title: NMR data for rel-(1R,2S,3S,4S)-3-methylbicyclo[2.2.2]octan-2-ol , bicyclo[2.2.2]octan-2-ol, 3-methyl-, (2R,3R)- , InChI=1S/C9H16O/c1-6-7-2-4-8(5-3-7)9(6)10/h6-10H,2-5H2,1H3/t6-,7-,8+,9+/m1/s1 (INChI), GPODDYAXEUYPFA-HXFLIBJXSA-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+/m1/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/nmrshiftdb2/10021272
title: NMR data for 5-[4-(dimethylamino)phenyl]-3-hydroxy-1-phenylpenta-2,4-dien-1-one , 2,4-pentadien-1-one, 5-[4-(dimethylamino)phenyl]-3-hydroxy-1-phenyl- , InChI=1S/C19H19NO2/c1-20(2)17-11-8-15(9-12-17)10-13-18(21)14-19(22)16-6-4-3-5-7-16/h3-14,21H,1-2H3/b13-10+,18-14- (INChI), BQYPTJXYYHOWFB-LQZBDKQGSA-N (InChI Key), InChI=1/C19H19NO2/c1-20(2)17-11-8-15(9-12-17)10-13-18(21)14-19(22)16-6-4-3-5-7-16/h3-14,21H,1-2H3/b13-10+,18-14- (InChI with fixed H layer), O=C(C=C(O)C=Cc1ccc(cc1)N(C)C)c2ccccc2 (SMILES), C([H])([H])([H])N(C([H])([H])[H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])=C([H])C(=C([H])C(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022770
title: NMR data for 1,4-dibromo-2-[(3,7-dimethyloctyl)thio]benzene , benzene, 1,4-dibromo-2-[(3,7-dimethyloctyl)thio]- , InChI=1S/C16H24Br2S/c1-12(2)5-4-6-13(3)9-10-19-16-11-14(17)7-8-15(16)18/h7-8,11-13H,4-6,9-10H2,1-3H3 (INChI), GQGLMYHLGOSJIT-UHFFFAOYSA-N (InChI Key), InChI=1/C16H24Br2S/c1-12(2)5-4-6-13(3)9-10-19-16-11-14(17)7-8-15(16)18/h7-8,11-13H,4-6,9-10H2,1-3H3 (InChI with fixed H layer), Brc1ccc(Br)c(SCCC(C)CCCC(C)C)c1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023856
title: NMR data for 6,11-dihydroxy-4-methyl-1,2-dihydroanthra[2,1-b]thiophene-7,10-dione 3,3-dioxide , anthra[2,1-b]thiophene-7,10-dione, 1,2-dihydro-6,11-dihydroxy-4-methyl-, 3,3-dioxide , InChI=1S/C17H12O6S/c1-7-6-9-12(8-4-5-24(22,23)17(7)8)16(21)14-11(19)3-2-10(18)13(14)15(9)20/h2-3,6,20-21H,4-5H2,1H3 (INChI), AUQQASLKDNQIPC-UHFFFAOYSA-N (InChI Key), InChI=1/C17H12O6S/c1-7-6-9-12(8-4-5-24(22,23)17(7)8)16(21)14-11(19)3-2-10(18)13(14)15(9)20/h2-3,6,20-21H,4-5H2,1H3 (InChI with fixed H layer), O=C1C=CC(=O)c2c(O)c3c(cc(c4c3CCS4(=O)=O)C)c(O)c12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021661
title: NMR data for 2-(2-methoxyethyl)-5,6-dihydrobenzo[3,4]cyclohepta[1,2-c]pyrrole-1,3(2H,4H)-dione , benzo[3,4]cyclohepta[1,2-c]pyrrole-1,3(2H,4H)-dione, 5,6-dihydro-2-(2-methoxyethyl)- , InChI=1S/C16H17NO3/c1-20-10-9-17-15(18)13-8-4-6-11-5-2-3-7-12(11)14(13)16(17)19/h2-3,5,7H,4,6,8-10H2,1H3 (INChI), NGPWOUQEJCVCLU-UHFFFAOYSA-N (InChI Key), InChI=1/C16H17NO3/c1-20-10-9-17-15(18)13-8-4-6-11-5-2-3-7-12(11)14(13)16(17)19/h2-3,5,7H,4,6,8-10H2,1H3 (InChI with fixed H layer), O=C1C=2c3ccccc3CCCC2C(=O)N1CCOC (SMILES)