cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10017674
title: NMR data for 6'-hydroxy-5'-methoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one , spiro[cyclohexa-2,5-diene-1,7'(1'H)-cyclopent[ij]isoquinolin]-4-one, 2',3',8',8'a-tetrahydro-6'-hydroxy-5'-methoxy-1'-methyl- , InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3 (INChI), PNJUPRNTSWJWAX-UHFFFAOYSA-N (InChI Key), InChI=1/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3 (InChI with fixed H layer), O=C1C=CC2(C=C1)c3c(O)c(OC)cc4c3C(N(C)CC4)C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023421
title: NMR data for benzo[3,4]phenanthro[1,2-b]thiophene , benzo[3,4]phenanthro[1,2-b]thiophene , InChI=1S/C20H12S/c1-2-6-14-13(5-1)9-10-18-19(14)16-8-4-3-7-15(16)17-11-12-21-20(17)18/h1-12H (INChI), LECGDGPVKQNVPP-UHFFFAOYSA-N (InChI Key), InChI=1/C20H12S/c1-2-6-14-13(5-1)9-10-18-19(14)16-8-4-3-7-15(16)17-11-12-21-20(17)18/h1-12H (InChI with fixed H layer), s1ccc2c1c3ccc4ccccc4c3c5ccccc25 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023697
title: NMR data for 2-(1H-benzimidazol-2-ylthio)butanoic acid , butanoic acid, 2-(1H-benzimidazol-2-ylthio)- , InChI=1S/C11H12N2O2S/c1-2-9(10(14)15)16-11-12-7-5-3-4-6-8(7)13-11/h3-6,9H,2H2,1H3,(H,12,13)(H,14,15) (INChI), PUNPYITWFHQFFX-UHFFFAOYSA-N (InChI Key), InChI=1/C11H12N2O2S/c1-2-9(10(14)15)16-11-12-7-5-3-4-6-8(7)13-11/h3-6,9H,2H2,1H3,(H,12,13)(H,14,15)/f/h12,14H (InChI with fixed H layer), O=C(O)C(Sc1nc2ccccc2[nH]1)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10023261
title: NMR data for 2-methylindan-1-one , 1H-inden-1-one, 2,3-dihydro-2-methyl- , InChI=1S/C10H10O/c1-7-6-8-4-2-3-5-9(8)10(7)11/h2-5,7H,6H2,1H3 (INChI), BEKNOGMQVKBMQN-UHFFFAOYSA-N (InChI Key), InChI=1/C10H10O/c1-7-6-8-4-2-3-5-9(8)10(7)11/h2-5,7H,6H2,1H3 (InChI with fixed H layer), O=C1c2ccccc2CC1C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016321
title: NMR data for 2-(6-amino-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl)acetamide , azirino[2',3':3,4]pyrrolo[1,2-a]indole-8-acetamide, 6-amino-1,1a,2,4,7,8,8a,8b-octahydro-8a-methoxy-5-methyl-4,7-dioxo- , InChI=1S/C15H18N4O4/c1-5-10(17)13(22)9-6(3-8(16)20)15(23-2)14-7(18-14)4-19(15)11(9)12(5)21/h6-7,14,18H,3-4,17H2,1-2H3,(H2,16,20) (INChI), COIYAVRUDKMJSH-UHFFFAOYSA-N (InChI Key), InChI=1/C15H18N4O4/c1-5-10(17)13(22)9-6(3-8(16)20)15(23-2)14-7(18-14)4-19(15)11(9)12(5)21/h6-7,14,18H,3-4,17H2,1-2H3,(H2,16,20)/f/h16H2 (InChI with fixed H layer), O=C1C(N)=C(C(=O)C2=C1C(CC(=O)N)C3(OC)N2CC4NC43)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023758
title: NMR data for 5-[2-chloro-1-(methoxymethyl)-1H-indol-3-yl]-2-(dimethylamino)-1,5-dihydro-4H-imidazol-4-one , 4H-imidazol-4-one, 5-[2-chloro-1-(methoxymethyl)-1H-indol-3-yl]-2-(dimethylamino)-1,5-dihydro- , InChI=1S/C15H17ClN4O2/c1-19(2)15-17-12(14(21)18-15)11-9-6-4-5-7-10(9)20(8-22-3)13(11)16/h4-7,12H,8H2,1-3H3,(H,17,18,21) (INChI), LQDCSJOMCDBTGD-UHFFFAOYSA-N (InChI Key), InChI=1/C15H17ClN4O2/c1-19(2)15-17-12(14(21)18-15)11-9-6-4-5-7-10(9)20(8-22-3)13(11)16/h4-7,12H,8H2,1-3H3,(H,17,18,21)/f/h17H (InChI with fixed H layer), O=C1N=C(NC1c2c(Cl)n(c3ccccc32)COC)N(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018315
title: NMR data for 2-isopropyl-1-phenyl-2-[(trimethylsilyl)oxy]cyclopropanol , cyclopropanol, 2-(1-methylethyl)-1-phenyl-2-[(trimethylsilyl)oxy]- , InChI=1S/C15H24O2Si/c1-12(2)15(17-18(3,4)5)11-14(15,16)13-9-7-6-8-10-13/h6-10,12,16H,11H2,1-5H3 (INChI), YGYTWDFUZDWCFT-UHFFFAOYSA-N (InChI Key), InChI=1/C15H24O2Si/c1-12(2)15(17-18(3,4)5)11-14(15,16)13-9-7-6-8-10-13/h6-10,12,16H,11H2,1-5H3 (InChI with fixed H layer), OC1(c2ccccc2)CC1(O[Si](C)(C)C)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018409
title: NMR data for 2,4,5,6-tetramethyl-2,5,6-trinitrocyclohex-3-en-1-one , 3-cyclohexen-1-one, 2,4,5,6-tetramethyl-2,5,6-trinitro- , InChI=1S/C10H13N3O7/c1-6-5-8(2,11(15)16)7(14)10(4,13(19)20)9(6,3)12(17)18/h5H,1-4H3 (INChI), YSRNPTOGHPHASS-UHFFFAOYSA-N (InChI Key), InChI=1/C10H13N3O7/c1-6-5-8(2,11(15)16)7(14)10(4,13(19)20)9(6,3)12(17)18/h5H,1-4H3 (InChI with fixed H layer), O=C1C(C=C(C)C([N+](=O)[O-])(C)C1([N+](=O)[O-])C)([N+](=O)[O-])C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022296
title: NMR data for 4,4-dihydroxy-2-[4-(trifluoromethyl)phenyl]piperidinium , piperidinium, 4,4-dihydroxy-2-[4-(trifluoromethyl)phenyl]- , InChI=1S/C12H14F3NO2/c13-12(14,15)9-3-1-8(2-4-9)10-7-11(17,18)5-6-16-10/h1-4,10,16-18H,5-7H2/p+1 (INChI), FRMJHRDLXCXVAF-UHFFFAOYSA-O (InChI Key), InChI=1/C12H14F3NO2/c13-12(14,15)9-3-1-8(2-4-9)10-7-11(17,18)5-6-16-10/h1-4,10,16-18H,5-7H2/p+1/fC12H15F3NO2/h16H/q+1 (InChI with fixed H layer), FC(F)(F)c1ccc(cc1)C2CC(O)(O)CC[NH2+]2 (SMILES), C1([H])=C(C([H])=C([H])C(=C1[H])C(F)(F)F)C2([H])C([H])([H])C(C([H])([H])C([H])([H])[N+]2([H])[H])(O[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018492
title: NMR data for dimethyl 2a,6-dimethyl-2-(4-methyl-3-oxopentyl)octahydronaphtho[2,3-b]oxirene-1a,6(2H)-dicarboxylate , naphth[2,3-b]oxirene-1a,6(2H)-dicarboxylic acid, octahydro-2a,6-dimethyl-2-(4-methyl-3-oxopentyl)-, dimethyl ester , InChI=1S/C22H34O6/c1-13(2)14(23)8-9-15-20(3)10-7-11-21(4,18(24)26-5)16(20)12-17-22(15,28-17)19(25)27-6/h13,15-17H,7-12H2,1-6H3 (INChI), ZGIDQOUREGCDLW-UHFFFAOYSA-N (InChI Key), InChI=1/C22H34O6/c1-13(2)14(23)8-9-15-20(3)10-7-11-21(4,18(24)26-5)16(20)12-17-22(15,28-17)19(25)27-6/h13,15-17H,7-12H2,1-6H3 (InChI with fixed H layer), O=C(OC)C12OC2CC3C(C(=O)OC)(C)CCCC3(C)C1CCC(=O)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023282
title: NMR data for methyl 3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1-benzofuran-2-carboxylate , 3-benzofuranacetic acid, 2,3-dihydro-2-(methoxycarbonyl)-, methyl ester , InChI=1S/C13H14O5/c1-16-11(14)7-9-8-5-3-4-6-10(8)18-12(9)13(15)17-2/h3-6,9,12H,7H2,1-2H3 (INChI), ROLNCUQOCKBSFI-UHFFFAOYSA-N (InChI Key), InChI=1/C13H14O5/c1-16-11(14)7-9-8-5-3-4-6-10(8)18-12(9)13(15)17-2/h3-6,9,12H,7H2,1-2H3 (InChI with fixed H layer), O=C(OC)CC1c2ccccc2OC1C(=O)OC (SMILES)
DOI: 10.3886/e113972v1-82640
title: Replication data for: Health Insurance and Income Inequality

description: Health insurance and other in-kind forms of compensation and government benefits are typically not included in measures of income and analyses of inequality. This omission is important. Given the large and growing cost of health care in the United States and the presence of large government health insurance programs such as Medicaid and Medicare, it is crucial to understand how health insurance and related public policies contribute to measured economic well-being and inequality. Our paper assesses the effect on inequality of the primary government programs that affect health insurance.
DOI: 10.18716/nmrshiftdb2/10022947
title: NMR data for 4-isopropyl-3-[2-(phenylseleno)propanoyl]-1,3-oxazolidin-2-one , 2-oxazolidinone, 4-(1-methylethyl)-3-[1-oxo-2-(phenylseleno)propyl]- , InChI=1S/C15H19NO3Se/c1-10(2)13-9-19-15(18)16(13)14(17)11(3)20-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3 (INChI), FCFBVCADIWBGLR-UHFFFAOYSA-N (InChI Key), InChI=1/C15H19NO3Se/c1-10(2)13-9-19-15(18)16(13)14(17)11(3)20-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3 (InChI with fixed H layer), O=C1OCC(N1C(=O)C([Se]c2ccccc2)C)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10015875
title: NMR data for phenyllithium , lithium, phenyl- , InChI=1S/C6H5.Li/c1-2-4-6-5-3-1;/h1-5H; (INChI), NHKJPPKXDNZFBJ-UHFFFAOYSA-N (InChI Key), InChI=1/C6H5.Li/c1-2-4-6-5-3-1;/h1-5H; (InChI with fixed H layer), [Li]c1ccccc1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019386
title: NMR data for rel-(3R,4aS,5S,12aS)-12a,14,14-trimethyl-1,2,3,4,4a,5,6,12a-octahydro-5,3-(epiminomethano)indolo[1,2-a]quinoline , 3,5-ethanoindolo[1,2-g][1,6]naphthyridine, 1,2,3,4,4a,5,12,12a-octahydro-2,2,5-trimethyl-, (3S,4aR,5R,12aR)- , InChI=1S/C20H26N2/c1-19(2)14-8-9-20(3)16(11-14)17(21-19)12-15-10-13-6-4-5-7-18(13)22(15)20/h4-7,10,14,16-17,21H,8-9,11-12H2,1-3H3/t14-,16+,17+,20+/m0/s1 (INChI), HPGAZKCOXYBMDG-CNVJLJKISA-N (InChI Key), InChI=1/C20H26N2/c1-19(2)14-8-9-20(3)16(11-14)17(21-19)12-15-10-13-6-4-5-7-18(13)22(15)20/h4-7,10,14,16-17,21H,8-9,11-12H2,1-3H3/t14-,16+,17+,20+/m0/s1 (InChI with fixed H layer), c1ccc2c(c1)cc3n2C4(C)CCC5CC4C(NC5(C)C)C3 (SMILES), C([H])([H])([H])C1(C([H])([H])[H])C2([H])C([H])([H])C([H])([H])C3(C([H])([H])[H])C([H])(C2([H])[H])C([H])(C([H])([H])C4=C([H])C5=C(C([H])=C([H])C([H])=C5[H])N43)N1[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022058
title: NMR data for 8-(4-chlorophenyl)-6,9-diphenyl-4,7,8,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazoline , [1,2,4]triazolo[5,1-b]quinazoline, 8-(4-chlorophenyl)-4,7,8,9-tetrahydro-6,9-diphenyl- , InChI=1S/C27H21ClN4/c28-22-13-11-19(12-14-22)23-15-21(18-7-3-1-4-8-18)16-24-25(23)26(20-9-5-2-6-10-20)32-27(31-24)29-17-30-32/h1-14,16-17,23,26H,15H2,(H,29,30,31) (INChI), ZIVMEUYARFDCSB-UHFFFAOYSA-N (InChI Key), InChI=1/C27H21ClN4/c28-22-13-11-19(12-14-22)23-15-21(18-7-3-1-4-8-18)16-24-25(23)26(20-9-5-2-6-10-20)32-27(31-24)29-17-30-32/h1-14,16-17,23,26H,15H2,(H,29,30,31)/f/h31H (InChI with fixed H layer), Clc1ccc(cc1)C2C3=C(C=C(c4ccccc4)C2)Nc5ncnn5C3c6ccccc6 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018530
title: NMR data for 2-(ethylthio)-1-(5-vinylcyclopent-2-en-1-yl)but-3-en-1-ol , 2-cyclopentene-1-methanol, 5-ethenyl-alpha-[1-(ethylthio)-2-propenyl]- , InChI=1S/C13H20OS/c1-4-10-8-7-9-11(10)13(14)12(5-2)15-6-3/h4-5,7,9-14H,1-2,6,8H2,3H3 (INChI), FRBIILKWKOHSBO-UHFFFAOYSA-N (InChI Key), InChI=1/C13H20OS/c1-4-10-8-7-9-11(10)13(14)12(5-2)15-6-3/h4-5,7,9-14H,1-2,6,8H2,3H3 (InChI with fixed H layer), OC(C(SCC)C=C)C1C=CCC1C=C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022989
title: NMR data for rel-(2R,6S)-6-({[3-(2-chloro-6-fluorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylato , 4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, (2S,6R)- , InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17?/m1/s1 (INChI), UIOFUWFRIANQPC-LICQEQMYSA-N (InChI Key), InChI=1/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17?/m1/s1/f/h22,27H (InChI with fixed H layer), O=C(O)C1N2C(=O)C(NC(=O)c3c(noc3C)-c4c(F)cccc4Cl)C2SC1(C)C (SMILES), C([H])([H])([H])C1=C(C(=NO1)C2=C(C([H])=C([H])C([H])=C2Cl)F)C(=O)N([H])C3([H])C(=O)N4C([H])(C(=O)O[H])C(C([H])([H])[H])(C([H])([H])[H])SC34[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018215
title: NMR data for 3-[(5-chloro-2-thienyl)methyl]-6-(1H-imidazol-4-ylmethyl)piperazine-2,5-dione , 2,5-piperazinedione, 3-[(5-chloro-2-thienyl)methyl]-6-(1H-imidazol-4-ylmethyl)- , InChI=1S/C13H13ClN4O2S/c14-11-2-1-8(21-11)4-10-13(20)17-9(12(19)18-10)3-7-5-15-6-16-7/h1-2,5-6,9-10H,3-4H2,(H,15,16)(H,17,20)(H,18,19) (INChI), WKWWKLBJEKGWCR-UHFFFAOYSA-N (InChI Key), InChI=1/C13H13ClN4O2S/c14-11-2-1-8(21-11)4-10-13(20)17-9(12(19)18-10)3-7-5-15-6-16-7/h1-2,5-6,9-10H,3-4H2,(H,15,16)(H,17,20)(H,18,19)/f/h15,17-18H (InChI with fixed H layer), O=C1NC(C(=O)NC1Cc2nc[nH]c2)Cc3sc(Cl)cc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022984
title: NMR data for 4-but-3-en-1-yl-1,3-oxazolidin-2-one , 2-oxazolidinone, 4-(3-butenyl)- , InChI=1S/C7H11NO2/c1-2-3-4-6-5-10-7(9)8-6/h2,6H,1,3-5H2,(H,8,9) (INChI), JLWGNLNFMLCMRV-UHFFFAOYSA-N (InChI Key), InChI=1/C7H11NO2/c1-2-3-4-6-5-10-7(9)8-6/h2,6H,1,3-5H2,(H,8,9)/f/h8H (InChI with fixed H layer), O=C1OCC(N1)CCC=C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021595
title: NMR data for 3-allyl-3H-furo[3,4-c]chromen-1(4H)-one , 3H-furo[3,4-c][1]benzopyran-1(4H)-one, 3-(2-propenyl)- , InChI=1S/C14H12O3/c1-2-5-12-10-8-16-11-7-4-3-6-9(11)13(10)14(15)17-12/h2-4,6-7,12H,1,5,8H2 (INChI), XCAPXFAVXYACOP-UHFFFAOYSA-N (InChI Key), InChI=1/C14H12O3/c1-2-5-12-10-8-16-11-7-4-3-6-9(11)13(10)14(15)17-12/h2-4,6-7,12H,1,5,8H2 (InChI with fixed H layer), O=C1OC(C2=C1c3ccccc3OC2)CC=C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019054
title: NMR data for rel-(3aR,4R,7S,7aS)-2-methyl-8-(1-methylethylidene)hexahydro-1H-4,7-methanoisoindole-1,3-dione , 4,7-methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-methyl-8-(1-methylethylidene)-, (3aR,4R,7S,7aS)- , InChI=1S/C13H17NO2/c1-6(2)9-7-4-5-8(9)11-10(7)12(15)14(3)13(11)16/h7-8,10-11H,4-5H2,1-3H3/t7-,8+,10+,11- (INChI), VRCUNOQNOZAHLQ-YDRMRZIKSA-N (InChI Key), InChI=1/C13H17NO2/c1-6(2)9-7-4-5-8(9)11-10(7)12(15)14(3)13(11)16/h7-8,10-11H,4-5H2,1-3H3/t7-,8+,10+,11- (InChI with fixed H layer), O=C1N(C(=O)C2C3C(=C(C)C)C(CC3)C12)C (SMILES), C([H])([H])([H])C(=C1C2([H])C([H])([H])C([H])([H])C1([H])C3([H])C2([H])C(=O)N(C([H])([H])[H])C3=O)C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016539
title: NMR data for spiro[cyclopropane-1,9'-fluorene] , spiro[cyclopropane-1,9'-[9H]fluorene] , InChI=1S/C15H12/c1-3-7-13-11(5-1)12-6-2-4-8-14(12)15(13)9-10-15/h1-8H,9-10H2 (INChI), FLUKJFGNEBOOBO-UHFFFAOYSA-N (InChI Key), InChI=1/C15H12/c1-3-7-13-11(5-1)12-6-2-4-8-14(12)15(13)9-10-15/h1-8H,9-10H2 (InChI with fixed H layer), c1ccc2c(c1)-c3ccccc3C24CC4 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018796
title: NMR data for bicyclo[2.2.2]octa-2,5-diene-2-carbonitrile , bicyclo[2.2.2]octa-2,5-diene-2-carbonitrile , InChI=1S/C9H9N/c10-6-9-5-7-1-3-8(9)4-2-7/h1,3,5,7-8H,2,4H2 (INChI), ZEKPAKWFJGJPSB-UHFFFAOYSA-N (InChI Key), InChI=1/C9H9N/c10-6-9-5-7-1-3-8(9)4-2-7/h1,3,5,7-8H,2,4H2 (InChI with fixed H layer), N#CC1=CC2C=CC1CC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016306
title: NMR data for 2-propylpiperidine , piperidine, 2-propyl- , InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3 (INChI), NDNUANOUGZGEPO-UHFFFAOYSA-N (InChI Key), InChI=1/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3 (InChI with fixed H layer), N1CCCCC1CCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10016969
title: NMR data for histidine , histidine , InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) (INChI), HNDVDQJCIGZPNO-UHFFFAOYSA-N (InChI Key), InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/f/h9-10H (InChI with fixed H layer), O=C(O)C(N)Cc1cnc[nH]1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018278
title: NMR data for 8-chloro-3-(4-chlorophenyl)-4-hydroxy-1-methyl-2,3-dihydro-1H-[1,2]diazepino[3,4-b]quinoxaline-5-carbonitrile , 1H-1,2-diazepino[3,4-b]quinoxaline-5-carbonitrile, 8-chloro-3-(4-chlorophenyl)-2,3-dihydro-4-hydroxy-1-methyl- , InChI=1S/C19H13Cl2N5O/c1-26-19-17(23-15-8-12(21)6-7-14(15)24-19)13(9-22)18(27)16(25-26)10-2-4-11(20)5-3-10/h2-8,16,25,27H,1H3 (INChI), WETLUQSDLOXMLK-UHFFFAOYSA-N (InChI Key), InChI=1/C19H13Cl2N5O/c1-26-19-17(23-15-8-12(21)6-7-14(15)24-19)13(9-22)18(27)16(25-26)10-2-4-11(20)5-3-10/h2-8,16,25,27H,1H3 (InChI with fixed H layer), N#CC=1c2nc3cc(Cl)ccc3nc2N(NC(c4ccc(Cl)cc4)C1O)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018193
title: NMR data for 1,7:6,9-dianhydro-3,5-dibromo-9-(3-bromopropa-1,2-dien-1-yl)-1-(1-bromopropyl)-2,3,5,8-tetradeoxynonitol , nonitol, 1,7:6,9-dianhydro-3,5-dibromo-9-C-(3-bromo-1,2-propadienyl)-1-C-(1-bromopropyl)-2,3,5,8-tetradeoxy- , InChI=1S/C15H20Br4O3/c1-2-9(17)11-7-10(18)14(20)13(19)15-12(22-11)6-8(21-15)4-3-5-16/h4-5,8-15,20H,2,6-7H2,1H3 (INChI), FMUHKRRBDNKNNU-UHFFFAOYSA-N (InChI Key), InChI=1/C15H20Br4O3/c1-2-9(17)11-7-10(18)14(20)13(19)15-12(22-11)6-8(21-15)4-3-5-16/h4-5,8-15,20H,2,6-7H2,1H3 (InChI with fixed H layer), BrC=C=CC1OC2C(Br)C(O)C(Br)CC(OC2C1)C(Br)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10023520
title: NMR data for ethyl 1-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate , 2-naphthalenecarboxylic acid, 1,2,3,4-tetrahydro-1-oxo-, ethyl ester , InChI=1S/C13H14O3/c1-2-16-13(15)11-8-7-9-5-3-4-6-10(9)12(11)14/h3-6,11H,2,7-8H2,1H3 (INChI), DOKKVPGOHCOXLC-UHFFFAOYSA-N (InChI Key), InChI=1/C13H14O3/c1-2-16-13(15)11-8-7-9-5-3-4-6-10(9)12(11)14/h3-6,11H,2,7-8H2,1H3 (InChI with fixed H layer), O=C(OCC)C1C(=O)c2ccccc2CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018773
title: NMR data for 4,5,6,7,7a,8a-hexahydrooxireno[3,4]cycloocta[1,2-d][1,2,3]selenadiazole , oxireno[3,4]cycloocta[1,2-d]-1,2,3-selenadiazole, 4,5,6,7,7a,8a-hexahydro- , InChI=1S/C8H10N2OSe/c1-2-4-6-7(11-6)8-5(3-1)9-10-12-8/h6-7H,1-4H2 (INChI), DGKADYSZXIWLBG-UHFFFAOYSA-N (InChI Key), InChI=1/C8H10N2OSe/c1-2-4-6-7(11-6)8-5(3-1)9-10-12-8/h6-7H,1-4H2 (InChI with fixed H layer), N1=NC2=C([Se]1)C3OC3CCCC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019294
title: NMR data for 1,2,4-trimethoxy-7H-dibenzo[de,g]quinolin-7-one , 7H-dibenzo[de,g]quinolin-7-one, 1,2,4-trimethoxy- , InChI=1S/C19H15NO4/c1-22-13-8-12-14(23-2)9-20-17-15(12)16(19(13)24-3)10-6-4-5-7-11(10)18(17)21/h4-9H,1-3H3 (INChI), KTFPZTCBZNFIPH-UHFFFAOYSA-N (InChI Key), InChI=1/C19H15NO4/c1-22-13-8-12-14(23-2)9-20-17-15(12)16(19(13)24-3)10-6-4-5-7-11(10)18(17)21/h4-9H,1-3H3 (InChI with fixed H layer), O=C1c2ncc(OC)c3cc(OC)c(OC)c(-c4ccccc14)c23 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018411
title: NMR data for 3-chloro-6-hydroxy-2,4,6-trimethyl-2,5-dinitrocyclohex-3-en-1-one , 3-cyclohexen-1-one, 3-chloro-6-hydroxy-2,4,6-trimethyl-2,5-dinitro- , InChI=1S/C9H11ClN2O6/c1-4-5(10)8(2,12(17)18)7(13)9(3,14)6(4)11(15)16/h6,14H,1-3H3 (INChI), UKQSPNIKJAEANB-UHFFFAOYSA-N (InChI Key), InChI=1/C9H11ClN2O6/c1-4-5(10)8(2,12(17)18)7(13)9(3,14)6(4)11(15)16/h6,14H,1-3H3 (InChI with fixed H layer), O=C1C(C(Cl)=C(C)C([N+](=O)[O-])C1(O)C)([N+](=O)[O-])C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018385
title: NMR data for 2-methyl-1,2,3,4-tetrahydronaphthalene , naphthalene, 1,2,3,4-tetrahydro-2-methyl- , InChI=1S/C11H14/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-5,9H,6-8H2,1H3 (INChI), WJRGJANWBCPTLH-UHFFFAOYSA-N (InChI Key), InChI=1/C11H14/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-5,9H,6-8H2,1H3 (InChI with fixed H layer), c1ccc2c(c1)CCC(C)C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019002
title: NMR data for 1-azatricyclo[3.3.1.1~3,7~]decan-4-one , 1-azatricyclo[3.3.1.1~3,7~]decan-4-one , InChI=1S/C9H13NO/c11-9-7-1-6-2-8(9)5-10(3-6)4-7/h6-8H,1-5H2 (INChI), XGZKYPXTXBKQTM-UHFFFAOYSA-N (InChI Key), InChI=1/C9H13NO/c11-9-7-1-6-2-8(9)5-10(3-6)4-7/h6-8H,1-5H2 (InChI with fixed H layer), O=C1C2CN3CC1CC(C3)C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021638
title: NMR data for 5-[anilino(hydroxy)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione , 1,3-dioxane-4,6-dione, 5-[hydroxy(phenylamino)methylene]-2,2-dimethyl- , InChI=1S/C13H13NO5/c1-13(2)18-11(16)9(12(17)19-13)10(15)14-8-6-4-3-5-7-8/h3-7,14-15H,1-2H3 (INChI), KNHWHZSDFCNQTM-UHFFFAOYSA-N (InChI Key), InChI=1/C13H13NO5/c1-13(2)18-11(16)9(12(17)19-13)10(15)14-8-6-4-3-5-7-8/h3-7,14-15H,1-2H3 (InChI with fixed H layer), O=C1OC(OC(=O)C1=C(O)Nc2ccccc2)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021789
title: NMR data for 2-chloro-1-(5-methoxy-1H-indol-3-yl)propan-1-one , 1-propanone, 2-chloro-1-(5-methoxy-1H-indol-3-yl)- , InChI=1S/C12H12ClNO2/c1-7(13)12(15)10-6-14-11-4-3-8(16-2)5-9(10)11/h3-7,14H,1-2H3 (INChI), RMVVUQCAWBQAHW-UHFFFAOYSA-N (InChI Key), InChI=1/C12H12ClNO2/c1-7(13)12(15)10-6-14-11-4-3-8(16-2)5-9(10)11/h3-7,14H,1-2H3 (InChI with fixed H layer), O=C(c1c[nH]c2ccc(OC)cc21)C(Cl)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023272
title: NMR data for 1,3-dimethylindane , 1H-indene, 2,3-dihydro-1,3-dimethyl- , InChI=1S/C11H14/c1-8-7-9(2)11-6-4-3-5-10(8)11/h3-6,8-9H,7H2,1-2H3 (INChI), IIJUYSSJMAITHJ-UHFFFAOYSA-N (InChI Key), InChI=1/C11H14/c1-8-7-9(2)11-6-4-3-5-10(8)11/h3-6,8-9H,7H2,1-2H3 (InChI with fixed H layer), c1ccc2c(c1)C(C)CC2C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019003
title: NMR data for rel-(3aR,5R,6S,6aR)-2,2-dimethyl-5-(5-phenyl-4,5-dihydroisoxazol-3-yl)tetrahydrofuro[2,3-d][1,3]dioxol-6-ol , furo[2,3-d]-1,3-dioxol-6-ol, 5-(4,5-dihydro-5-phenyl-3-isoxazolyl)tetrahydro-2,2-dimethyl-, (3aR,5R,6S,6aR)- , InChI=1S/C16H19NO5/c1-16(2)20-14-12(18)13(19-15(14)21-16)10-8-11(22-17-10)9-6-4-3-5-7-9/h3-7,11-15,18H,8H2,1-2H3/t11?,12-,13+,14+,15+/m0/s1 (INChI), YACAJPNMJPTZMR-ADSKKKOISA-N (InChI Key), InChI=1/C16H19NO5/c1-16(2)20-14-12(18)13(19-15(14)21-16)10-8-11(22-17-10)9-6-4-3-5-7-9/h3-7,11-15,18H,8H2,1-2H3/t11?,12-,13+,14+,15+/m0/s1 (InChI with fixed H layer), OC1C(OC2OC(OC21)(C)C)C3=NOC(c4ccccc4)C3 (SMILES), C([H])([H])([H])C1(C([H])([H])[H])OC2([H])C([H])(C([H])(C3=NOC([H])(C3([H])[H])C4=C([H])C([H])=C([H])C([H])=C4[H])OC2([H])O1)O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018216
title: NMR data for 3-[(5-bromo-2-thienyl)methyl]-6-(1H-imidazol-4-ylmethyl)piperazine-2,5-dione , 2,5-piperazinedione, 3-[(5-bromo-2-thienyl)methyl]-6-(1H-imidazol-4-ylmethyl)- , InChI=1S/C13H13BrN4O2S/c14-11-2-1-8(21-11)4-10-13(20)17-9(12(19)18-10)3-7-5-15-6-16-7/h1-2,5-6,9-10H,3-4H2,(H,15,16)(H,17,20)(H,18,19) (INChI), HQCDUSBBWXENTE-UHFFFAOYSA-N (InChI Key), InChI=1/C13H13BrN4O2S/c14-11-2-1-8(21-11)4-10-13(20)17-9(12(19)18-10)3-7-5-15-6-16-7/h1-2,5-6,9-10H,3-4H2,(H,15,16)(H,17,20)(H,18,19)/f/h15,17-18H (InChI with fixed H layer), O=C1NC(C(=O)NC1Cc2nc[nH]c2)Cc3sc(Br)cc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017694
title: NMR data for N-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide , acetamide, N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl)- , InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) (INChI), IAKHMKGGTNLKSZ-UHFFFAOYSA-N (InChI Key), InChI=1/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/f/h23H (InChI with fixed H layer), O=C1C=C2C(=CC=C1OC)c3c(OC)c(OC)c(OC)cc3CCC2NC(=O)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017886
title: NMR data for 4-(2-furyl)-4-hydroxybutan-2-one , 2-butanone, 4-(2-furanyl)-4-hydroxy- , InChI=1S/C8H10O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4,7,10H,5H2,1H3 (INChI), HMWQAFHFWNPRTN-UHFFFAOYSA-N (InChI Key), InChI=1/C8H10O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4,7,10H,5H2,1H3 (InChI with fixed H layer), O=C(C)CC(O)c1occc1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019302
title: NMR data for 2-methyl-3-morpholin-4-yl-3-oxo-1-pyridin-2-ylpropan-1-one , morpholine, 4-[2-methyl-1,3-dioxo-3-(2-pyridinyl)propyl]- , InChI=1S/C13H16N2O3/c1-10(12(16)11-4-2-3-5-14-11)13(17)15-6-8-18-9-7-15/h2-5,10H,6-9H2,1H3 (INChI), JBFVULMCOJVOGP-UHFFFAOYSA-N (InChI Key), InChI=1/C13H16N2O3/c1-10(12(16)11-4-2-3-5-14-11)13(17)15-6-8-18-9-7-15/h2-5,10H,6-9H2,1H3 (InChI with fixed H layer), O=C(c1ncccc1)C(C(=O)N2CCOCC2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019311
title: NMR data for N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine , 1,4-pentanediamine, N~4~-(7-chloro-4-quinolinyl)-N~1~,N~1~-diethyl- , InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) (INChI), WHTVZRBIWZFKQO-UHFFFAOYSA-N (InChI Key), InChI=1/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/f/h21H (InChI with fixed H layer), Clc1ccc2c(nccc2NC(C)CCCN(CC)CC)c1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022717
title: NMR data for benzyl rel-3-({(2R,3S,4R,5R,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoate (non-preferred name) , alpha-D-galactopyranoside, 2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-3-oxo-3-(phenylmethoxy)propyl 2-(acetylamino)-2-deoxy-, 3,4,6-triacetate , InChI=1S/C39H42N2O13/c1-22(42)40-34-36(53-25(4)45)35(52-24(3)44)33(21-48-23(2)43)54-38(34)50-20-32(37(46)49-18-26-12-6-5-7-13-26)41-39(47)51-19-31-29-16-10-8-14-27(29)28-15-9-11-17-30(28)31/h5-17,31-36,38H,18-21H2,1-4H3,(H,40,42)(H,41,47)/t32?,33-,34?,35+,36-,38?/m1/s1 (INChI), YFHLTVVKNQMZBT-IPPKTFNLSA-N (InChI Key), InChI=1/C39H42N2O13/c1-22(42)40-34-36(53-25(4)45)35(52-24(3)44)33(21-48-23(2)43)54-38(34)50-20-32(37(46)49-18-26-12-6-5-7-13-26)41-39(47)51-19-31-29-16-10-8-14-27(29)28-15-9-11-17-30(28)31/h5-17,31-36,38H,18-21H2,1-4H3,(H,40,42)(H,41,47)/t32?,33-,34?,35+,36-,38?/m1/s1/f/h40-41H (InChI with fixed H layer), O=C(OCC1c2ccccc2-c3ccccc31)NC(C(=O)OCc4ccccc4)COC5OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C5NC(=O)C (SMILES), C([H])([H])([H])C(=O)N([H])C1([H])C([H])(C([H])(C([H])(C([H])([H])OC(=O)C([H])([H])[H])OC1([H])OC([H])([H])C([H])(C(=O)OC([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])N([H])C(=O)OC([H])([H])C3([H])C4=C(C([H])=C([H])C([H])=C4[H])C5=C3C([H])=C([H])C([H])=C5[H])OC(=O)C([H])([H])[H])OC(=O)C([H])([H])[H] (chiral SMILES)