cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10017797
title: NMR data for 2-thioxo-1,2,3,6,7,8,9,10-octahydro-4H-cyclohepta[5,6]pyrido[2,3-d]pyrimidin-4-one , 4H-cyclohepta[5,6]pyrido[2,3-d]pyrimidin-4-one, 1,2,3,6,7,8,9,10-octahydro-2-thioxo- , InChI=1S/C12H13N3OS/c16-11-8-6-7-4-2-1-3-5-9(7)13-10(8)14-12(17)15-11/h6H,1-5H2,(H2,13,14,15,16,17) (INChI), YFQDBFDTBZWQIL-UHFFFAOYSA-N (InChI Key), InChI=1/C12H13N3OS/c16-11-8-6-7-4-2-1-3-5-9(7)13-10(8)14-12(17)15-11/h6H,1-5H2,(H2,13,14,15,16,17)/f/h14-15H (InChI with fixed H layer), O=C1NC(=S)Nc2nc3c(cc12)CCCCC3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017831
title: NMR data for 10-methoxy-1,4,4a,5,6,10b-hexahydrobenzo[f]quinolin-3(2H)-one , benzo[f]quinolin-3(2H)-one, 1,4,4a,5,6,10b-hexahydro-10-methoxy- , InChI=1S/C14H17NO2/c1-17-12-4-2-3-9-5-7-11-10(14(9)12)6-8-13(16)15-11/h2-4,10-11H,5-8H2,1H3,(H,15,16) (INChI), FAWBCRAHYYWFIM-UHFFFAOYSA-N (InChI Key), InChI=1/C14H17NO2/c1-17-12-4-2-3-9-5-7-11-10(14(9)12)6-8-13(16)15-11/h2-4,10-11H,5-8H2,1H3,(H,15,16)/f/h15H (InChI with fixed H layer), O=C1NC2CCc3cccc(OC)c3C2CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021686
title: NMR data for 2-[2-(2-carboxyethoxy)ethoxy]ethyl N-acetyltyrosylseryltyrosylphenylalanylprolylserylvalinate , valine, N-acetyltyrosylseryltyrosylphenylalanylprolylseryl-, 2-[2-(2-carboxyethoxy)ethoxy]ethyl ester , InChI=1S/C52H69N7O17/c1-31(2)45(52(73)76-25-24-75-23-22-74-21-19-44(65)66)58-49(70)42(30-61)57-50(71)43-10-7-20-59(43)51(72)40(28-33-8-5-4-6-9-33)55-47(68)39(27-35-13-17-37(64)18-14-35)54-48(69)41(29-60)56-46(67)38(53-32(3)62)26-34-11-15-36(63)16-12-34/h4-6,8-9,11-18,31,38-43,45,60-61,63-64H,7,10,19-30H2,1-3H3,(H,53,62)(H,54,69)(H,55,68)(H,56,67)(H,57,71)(H,58,70)(H,65,66) (INChI), UZCZKZZPAFXBNC-UHFFFAOYSA-N (InChI Key), InChI=1/C52H69N7O17/c1-31(2)45(52(73)76-25-24-75-23-22-74-21-19-44(65)66)58-49(70)42(30-61)57-50(71)43-10-7-20-59(43)51(72)40(28-33-8-5-4-6-9-33)55-47(68)39(27-35-13-17-37(64)18-14-35)54-48(69)41(29-60)56-46(67)38(53-32(3)62)26-34-11-15-36(63)16-12-34/h4-6,8-9,11-18,31,38-43,45,60-61,63-64H,7,10,19-30H2,1-3H3,(H,53,62)(H,54,69)(H,55,68)(H,56,67)(H,57,71)(H,58,70)(H,65,66)/f/h53-58,65H (InChI with fixed H layer), O=C(O)CCOCCOCCOC(=O)C(NC(=O)C(NC(=O)C1N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc2ccc(O)cc2)CO)Cc3ccc(O)cc3)Cc4ccccc4)CCC1)CO)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018894
title: NMR data for 2,2,2-trifluoro-N-[(5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl]-N-(1-phenylethyl)acetamide , acetamide, N-[(3,4-dihydro-5-iodo-2H-pyran-2-yl)methyl]-2,2,2-trifluoro-N-(1-phenylethyl)- , InChI=1S/C16H17F3INO2/c1-11(12-5-3-2-4-6-12)21(15(22)16(17,18)19)9-14-8-7-13(20)10-23-14/h2-6,10-11,14H,7-9H2,1H3 (INChI), QCXJHOQPGUOJMB-UHFFFAOYSA-N (InChI Key), InChI=1/C16H17F3INO2/c1-11(12-5-3-2-4-6-12)21(15(22)16(17,18)19)9-14-8-7-13(20)10-23-14/h2-6,10-11,14H,7-9H2,1H3 (InChI with fixed H layer), O=C(N(CC1OC=C(I)CC1)C(c2ccccc2)C)C(F)(F)F (SMILES)
DOI: 10.18716/nmrshiftdb2/10019112
title: NMR data for 4,8-dimethylbicyclo[3.3.1]nona-3,7-dien-2-one , bicyclo[3.3.1]nona-3,7-dien-2-one, 4,8-dimethyl- , InChI=1S/C11H14O/c1-7-3-4-9-6-10(7)11(12)5-8(9)2/h3,5,9-10H,4,6H2,1-2H3 (INChI), ORNKCUNGUCHCOV-UHFFFAOYSA-N (InChI Key), InChI=1/C11H14O/c1-7-3-4-9-6-10(7)11(12)5-8(9)2/h3,5,9-10H,4,6H2,1-2H3 (InChI with fixed H layer), O=C1C=C(C)C2CC=C(C)C1C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018610
title: NMR data for 1-(4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-yl)ethanol , bicyclo[4.1.0]hept-4-ene-3-methanol, alpha,4,7,7-tetramethyl- , InChI=1S/C12H20O/c1-7-5-10-11(12(10,3)4)6-9(7)8(2)13/h5,8-11,13H,6H2,1-4H3 (INChI), BOLINPLOSJXBAC-UHFFFAOYSA-N (InChI Key), InChI=1/C12H20O/c1-7-5-10-11(12(10,3)4)6-9(7)8(2)13/h5,8-11,13H,6H2,1-4H3 (InChI with fixed H layer), OC(C)C1C(=CC2C(C1)C2(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017681
title: NMR data for 2,9,10-trimethoxy-3,12-didehydrogalanthan-1-ol , 1H-pyrrolo[3,2,1-de]phenanthridin-1-ol, 2,4,5,7,11b,11c-hexahydro-2,9,10-trimethoxy- , InChI=1S/C18H23NO4/c1-21-13-7-11-9-19-5-4-10-6-15(23-3)18(20)16(17(10)19)12(11)8-14(13)22-2/h6-8,15-18,20H,4-5,9H2,1-3H3 (INChI), VOIMPDXOQJYVDI-UHFFFAOYSA-N (InChI Key), InChI=1/C18H23NO4/c1-21-13-7-11-9-19-5-4-10-6-15(23-3)18(20)16(17(10)19)12(11)8-14(13)22-2/h6-8,15-18,20H,4-5,9H2,1-3H3 (InChI with fixed H layer), OC1C(OC)C=C2CCN3Cc4cc(OC)c(OC)cc4C1C23 (SMILES)
DOI: 10.18716/nmrshiftdb2/10015785
title: NMR data for 3,4-dimethylcyclopent-2-en-1-one , 2-cyclopenten-1-one, 3,4-dimethyl- , InChI=1S/C7H10O/c1-5-3-7(8)4-6(5)2/h3,6H,4H2,1-2H3 (INChI), XSOSLVVAKBKYRV-UHFFFAOYSA-N (InChI Key), InChI=1/C7H10O/c1-5-3-7(8)4-6(5)2/h3,6H,4H2,1-2H3 (InChI with fixed H layer), O=C1C=C(C)C(C)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023270
title: NMR data for 3-isopropyl-1,3-dihydro-2H-indol-2-one , 2H-indol-2-one, 1,3-dihydro-3-(1-methylethyl)- , InChI=1S/C11H13NO/c1-7(2)10-8-5-3-4-6-9(8)12-11(10)13/h3-7,10H,1-2H3,(H,12,13) (INChI), YGNHYIZZFQBGHY-UHFFFAOYSA-N (InChI Key), InChI=1/C11H13NO/c1-7(2)10-8-5-3-4-6-9(8)12-11(10)13/h3-7,10H,1-2H3,(H,12,13)/f/h12H (InChI with fixed H layer), O=C1Nc2ccccc2C1C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018552
title: NMR data for methyl N-acetyl-3-(2-thienyl)alaninate , 2-thiophenepropanoic acid, alpha-(acetylamino)-, methyl ester , InChI=1S/C10H13NO3S/c1-7(12)11-9(10(13)14-2)6-8-4-3-5-15-8/h3-5,9H,6H2,1-2H3,(H,11,12) (INChI), LHZZRXKRWQSIAY-UHFFFAOYSA-N (InChI Key), InChI=1/C10H13NO3S/c1-7(12)11-9(10(13)14-2)6-8-4-3-5-15-8/h3-5,9H,6H2,1-2H3,(H,11,12)/f/h11H (InChI with fixed H layer), O=C(OC)C(NC(=O)C)Cc1sccc1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017989
title: NMR data for 4-hydroxytetrahydro-2-benzofuran-1,7(3H,4H)-dione , 1,7(3H,4H)-isobenzofurandione, tetrahydro-4-hydroxy- , InChI=1S/C8H10O4/c9-5-1-2-6(10)7-4(5)3-12-8(7)11/h4-5,7,9H,1-3H2 (INChI), WBOQLDHMKAXILD-UHFFFAOYSA-N (InChI Key), InChI=1/C8H10O4/c9-5-1-2-6(10)7-4(5)3-12-8(7)11/h4-5,7,9H,1-3H2 (InChI with fixed H layer), O=C1OCC2C(O)CCC(=O)C12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018213
title: NMR data for 3-(1H-imidazol-4-ylmethyl)-6-(1-naphthylmethyl)piperazine-2,5-dione , 2,5-piperazinedione, 3-(1H-imidazol-4-ylmethyl)-6-(1-naphthalenylmethyl)- , InChI=1S/C19H18N4O2/c24-18-16(8-13-6-3-5-12-4-1-2-7-15(12)13)22-19(25)17(23-18)9-14-10-20-11-21-14/h1-7,10-11,16-17H,8-9H2,(H,20,21)(H,22,25)(H,23,24) (INChI), FMRBMFYTHAAGGS-UHFFFAOYSA-N (InChI Key), InChI=1/C19H18N4O2/c24-18-16(8-13-6-3-5-12-4-1-2-7-15(12)13)22-19(25)17(23-18)9-14-10-20-11-21-14/h1-7,10-11,16-17H,8-9H2,(H,20,21)(H,22,25)(H,23,24)/f/h20,22-23H (InChI with fixed H layer), O=C1NC(C(=O)NC1Cc2nc[nH]c2)Cc3cccc4ccccc43 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022250
title: NMR data for 4-methyl-3-oxo-3H-2a-aza-5a-azoniaacenaphthylen-5-olate , 3H-2a-aza-5a-azoniaacenaphthylene, 5-hydroxy-4-methyl-3-oxo-, inner salt , InChI=1S/C11H8N2O2/c1-7-10(14)12-5-2-3-8-4-6-13(9(8)12)11(7)15/h2-6H,1H3 (INChI), XJLWJOXPHCRHJD-UHFFFAOYSA-N (InChI Key), InChI=1/C11H8N2O2/c1-7-10(14)12-5-2-3-8-4-6-13(9(8)12)11(7)15/h2-6H,1H3 (InChI with fixed H layer), O=C1C(=C([O-])[n+]2cccc3ccn1c32)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018245
title: NMR data for 4-ethyl-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-4-yl beta-glucopyranoside , 1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-(beta-L-glucopyranosyloxy)- , InChI=1S/C26H26N2O9/c1-2-26(37-24-22(32)21(31)20(30)18(10-29)36-24)15-8-17-19-13(7-12-5-3-4-6-16(12)27-19)9-28(17)23(33)14(15)11-35-25(26)34/h3-8,18,20-22,24,29-32H,2,9-11H2,1H3/t18-,20-,21+,22-,24+,26?/m0/s1 (INChI), PWBVJDZNUOVIOE-MQXKESMJSA-N (InChI Key), InChI=1/C26H26N2O9/c1-2-26(37-24-22(32)21(31)20(30)18(10-29)36-24)15-8-17-19-13(7-12-5-3-4-6-16(12)27-19)9-28(17)23(33)14(15)11-35-25(26)34/h3-8,18,20-22,24,29-32H,2,9-11H2,1H3/t18-,20-,21+,22-,24+,26?/m0/s1 (InChI with fixed H layer), O=C1OCC=2C(=O)N3C(=CC2C1(OC4OC(CO)C(O)C(O)C4O)CC)c5nc6ccccc6cc5C3 (SMILES), C([H])([H])([H])C([H])([H])C1(C2=C(C([H])([H])OC1=O)C(=O)N3C([H])([H])C4=C([H])C5=C(C([H])=C([H])C([H])=C5[H])N=C4C3=C2[H])OC6([H])C([H])(C([H])(C([H])(C([H])(C([H])([H])O[H])O6)O[H])O[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018009
title: NMR data for 2-{[tert-butyl(dimethyl)silyl]oxy}-1-(2-methoxy-6-methylphenyl)ethanamine , benzenemethanamine, alpha-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-2-methoxy-6-methyl- , InChI=1S/C16H29NO2Si/c1-12-9-8-10-14(18-5)15(12)13(17)11-19-20(6,7)16(2,3)4/h8-10,13H,11,17H2,1-7H3 (INChI), XOTOEZLYYBRQRL-UHFFFAOYSA-N (InChI Key), InChI=1/C16H29NO2Si/c1-12-9-8-10-14(18-5)15(12)13(17)11-19-20(6,7)16(2,3)4/h8-10,13H,11,17H2,1-7H3 (InChI with fixed H layer), O(c1cccc(c1C(N)CO[Si](C)(C)C(C)(C)C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018054
title: NMR data for 1,9-dimethyl-1,6-dihydro[1,2,3]triazolo[4,5-c]phenothiazine , 1,2,3-triazolo[4,5-c]phenothiazine, 1,6-dihydro-1,9-dimethyl- , InChI=1S/C14H12N4S/c1-8-3-4-9-12(7-8)19-14-11(15-9)6-5-10-13(14)18(2)17-16-10/h3-7,15H,1-2H3 (INChI), UNYJTIFSIHOHKU-UHFFFAOYSA-N (InChI Key), InChI=1/C14H12N4S/c1-8-3-4-9-12(7-8)19-14-11(15-9)6-5-10-13(14)18(2)17-16-10/h3-7,15H,1-2H3 (InChI with fixed H layer), n1nn(c2c1ccc3Nc4ccc(cc4Sc32)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023765
title: NMR data for N'-(4-cyano-1-methyl-1H-imidazol-5-yl)-N,N-dimethylcarbamimidic chloride , carbamimidic chloride, N'-(4-cyano-1-methyl-1H-imidazol-5-yl)-N,N-dimethyl- , InChI=1S/C8H10ClN5/c1-13(2)8(9)12-7-6(4-10)11-5-14(7)3/h5H,1-3H3/b12-8+ (INChI), OWIAULIBOGTQPA-XYOKQWHBSA-N (InChI Key), InChI=1/C8H10ClN5/c1-13(2)8(9)12-7-6(4-10)11-5-14(7)3/h5H,1-3H3/b12-8+ (InChI with fixed H layer), N#Cc1ncn(c1N=C(Cl)N(C)C)C (SMILES), C([H])([H])([H])N(C([H])([H])[H])C(=NC1=C(C#N)N=C([H])N1C([H])([H])[H])Cl (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017684
title: NMR data for O~2~-methylpancracine , 6,11-methano-6H-benzo[b]-1,3-benzodioxolo[5,6-e]azepin-8-ol, 5,6a,7,8,9,11-hexahydro-9-methoxy- , InChI=1S/C17H19NO4/c1-20-15-4-11-12-7-18(13(11)5-14(15)19)6-9-2-16-17(3-10(9)12)22-8-21-16/h2-4,12-15,19H,5-8H2,1H3 (INChI), MKYLOMHWHWEFCT-UHFFFAOYSA-N (InChI Key), InChI=1/C17H19NO4/c1-20-15-4-11-12-7-18(13(11)5-14(15)19)6-9-2-16-17(3-10(9)12)22-8-21-16/h2-4,12-15,19H,5-8H2,1H3 (InChI with fixed H layer), OC1CC2C(=CC1OC)C3c4cc5OCOc5cc4CN2C3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018031
title: NMR data for 1,2-dihydro-3H-pyrido[3,2,1-kl]phenothiazin-3-one , 3H-pyrido[3,2,1-kl]phenothiazin-3-one, 1,2-dihydro- , InChI=1S/C15H11NOS/c17-12-8-9-16-11-5-1-2-6-13(11)18-14-7-3-4-10(12)15(14)16/h1-7H,8-9H2 (INChI), JUMWDPQISXJQIJ-UHFFFAOYSA-N (InChI Key), InChI=1/C15H11NOS/c17-12-8-9-16-11-5-1-2-6-13(11)18-14-7-3-4-10(12)15(14)16/h1-7H,8-9H2 (InChI with fixed H layer), O=C1c2cccc3Sc4ccccc4N(c32)CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017058
title: NMR data for N-[(1Z)-1-methylpropylidene]methanamine , methanamine, N-[(1Z)-1-methylpropylidene]- , InChI=1S/C5H11N/c1-4-5(2)6-3/h4H2,1-3H3/b6-5- (INChI), SPEFTWCKOFCJBY-WAYWQWQTSA-N (InChI Key), InChI=1/C5H11N/c1-4-5(2)6-3/h4H2,1-3H3/b6-5- (InChI with fixed H layer), N(=C(C)CC)C (SMILES), C([H])([H])([H])C([H])([H])C(=NC([H])([H])[H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016397
title: NMR data for octahydro-1H-indene , 1H-indene, octahydro- , InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2 (INChI), BNRNAKTVFSZAFA-UHFFFAOYSA-N (InChI Key), InChI=1/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2 (InChI with fixed H layer), C1CCC2CCCC2C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021246
title: NMR data for isothiazolo[3',4':5,6][1,4]dithiino[2,3-c]isothiazole (non-preferred name) , 1H-pyrazole-1-carboxamide, 3,5-dimethyl- , InChI=1S/C6H2N2S4/c1-3-5(7-9-1)12-4-2-10-8-6(4)11-3/h1-2H (INChI), YLBKYIUZHRAKLL-UHFFFAOYSA-N (InChI Key), InChI=1/C6H2N2S4/c1-3-5(7-9-1)12-4-2-10-8-6(4)11-3/h1-2H (InChI with fixed H layer), n1scc2Sc3nscc3Sc12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022214
title: NMR data for 12,14-dichloro-11,13-dihydroxy-4-methyl-4,5,6,7,8,9-hexahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione , 2H-3-benzoxacyclododecin-2,10(1H)-dione, 12,14-dichloro-4,5,6,7,8,9-hexahydro-11,13-dihydroxy-4-methyl- , InChI=1S/C16H18Cl2O5/c1-8-5-3-2-4-6-10(19)12-9(7-11(20)23-8)13(17)16(22)14(18)15(12)21/h8,21-22H,2-7H2,1H3 (INChI), HGMHEBWWLRPSEC-UHFFFAOYSA-N (InChI Key), InChI=1/C16H18Cl2O5/c1-8-5-3-2-4-6-10(19)12-9(7-11(20)23-8)13(17)16(22)14(18)15(12)21/h8,21-22H,2-7H2,1H3 (InChI with fixed H layer), O=C1OC(C)CCCCCC(=O)c2c(O)c(Cl)c(O)c(Cl)c2C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017633
title: NMR data for (5beta,6beta,7beta,11alpha)-matridin-15-one , 1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one, dodecahydro-, (7aR,13aS,13bS,13cR)- , InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m1/s1 (INChI), ZSBXGIUJOOQZMP-UKTARXLSSA-N (InChI Key), InChI=1/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m1/s1 (InChI with fixed H layer), O=C1N2CC3CCCN4CCCC(C2CCC1)C43 (SMILES), C1([H])([H])C([H])([H])C2([H])C3([H])C([H])([H])C([H])([H])C([H])([H])N4C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])N2C(=O)C1([H])[H])C34[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016393
title: NMR data for bicyclo[2.2.1]hept-2-ene , bicyclo[2.2.1]hept-2-ene , InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2 (INChI), JFNLZVQOOSMTJK-UHFFFAOYSA-N (InChI Key), InChI=1/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2 (InChI with fixed H layer), C1=CC2CCC1C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016148
title: NMR data for 1-azatricyclo[3.3.1.1~3,7~]decane , 1-azatricyclo[3.3.1.1~3,7~]decane , InChI=1S/C9H15N/c1-7-2-9-3-8(1)5-10(4-7)6-9/h7-9H,1-6H2 (INChI), WENISBCJPGSITQ-UHFFFAOYSA-N (InChI Key), InChI=1/C9H15N/c1-7-2-9-3-8(1)5-10(4-7)6-9/h7-9H,1-6H2 (InChI with fixed H layer), N12CC3CC(C1)CC(C2)C3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023778
title: NMR data for 3-acetyl-4-chloro-5-(trichloromethyl)-1,3-oxazolidin-2-one , 2-oxazolidinone, 3-acetyl-4-chloro-5-(trichloromethyl)- , InChI=1S/C6H5Cl4NO3/c1-2(12)11-4(7)3(6(8,9)10)14-5(11)13/h3-4H,1H3 (INChI), CHKTURZXALURER-UHFFFAOYSA-N (InChI Key), InChI=1/C6H5Cl4NO3/c1-2(12)11-4(7)3(6(8,9)10)14-5(11)13/h3-4H,1H3 (InChI with fixed H layer), O=C1OC(C(Cl)N1C(=O)C)C(Cl)(Cl)Cl (SMILES)
DOI: 10.18716/nmrshiftdb2/10023295
title: NMR data for 2,5-dinitro-1,2,3,4-tetrahydronaphthalene , naphthalene, 1,2,3,4-tetrahydro-2,5-dinitro- , InChI=1S/C10H10N2O4/c13-11(14)8-4-5-9-7(6-8)2-1-3-10(9)12(15)16/h1-3,8H,4-6H2 (INChI), XRRFSTHJVDASLB-UHFFFAOYSA-N (InChI Key), InChI=1/C10H10N2O4/c13-11(14)8-4-5-9-7(6-8)2-1-3-10(9)12(15)16/h1-3,8H,4-6H2 (InChI with fixed H layer), O=[N+]([O-])c1cccc2c1CCC([N+](=O)[O-])C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016966
title: NMR data for asparagine , asparagine , InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) (INChI), DCXYFEDJOCDNAF-UHFFFAOYSA-N (InChI Key), InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/f/h8H,6H2 (InChI with fixed H layer), O=C(O)C(N)CC(=O)N (SMILES)
DOI: 10.18716/nmrshiftdb2/10016805
title: NMR data for malic acid , butanedioic acid, 2-hydroxy- , InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) (INChI), BJEPYKJPYRNKOW-UHFFFAOYSA-N (InChI Key), InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/f/h6,8H (InChI with fixed H layer), O=C(O)CC(O)C(=O)O (SMILES)
DOI: 10.18716/nmrshiftdb2/10019297
title: NMR data for methyl 2-(pyridin-2-ylcarbonyl)butanoate , 2-pyridinepropanoic acid, alpha-ethyl-beta-oxo-, methyl ester , InChI=1S/C11H13NO3/c1-3-8(11(14)15-2)10(13)9-6-4-5-7-12-9/h4-8H,3H2,1-2H3 (INChI), WPYWQWPYAMZOIO-UHFFFAOYSA-N (InChI Key), InChI=1/C11H13NO3/c1-3-8(11(14)15-2)10(13)9-6-4-5-7-12-9/h4-8H,3H2,1-2H3 (InChI with fixed H layer), O=C(OC)C(C(=O)c1ncccc1)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10017009
title: NMR data for 2-nitrobutane , butane, 2-nitro- , InChI=1S/C4H9NO2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3 (INChI), SUGZATOHBPXTDV-UHFFFAOYSA-N (InChI Key), InChI=1/C4H9NO2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3 (InChI with fixed H layer), O=[N+]([O-])C(C)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10021830
title: NMR data for tyrosyl-alpha-aspartylphenylalanylleucine , leucine, tyrosyl-alpha-aspartylphenylalanyl- , InChI=1S/C28H36N4O8/c1-16(2)12-23(28(39)40)32-26(37)21(14-17-6-4-3-5-7-17)31-27(38)22(15-24(34)35)30-25(36)20(29)13-18-8-10-19(33)11-9-18/h3-11,16,20-23,33H,12-15,29H2,1-2H3,(H,30,36)(H,31,38)(H,32,37)(H,34,35)(H,39,40) (INChI), VSBDHIRJYKVONS-UHFFFAOYSA-N (InChI Key), InChI=1/C28H36N4O8/c1-16(2)12-23(28(39)40)32-26(37)21(14-17-6-4-3-5-7-17)31-27(38)22(15-24(34)35)30-25(36)20(29)13-18-8-10-19(33)11-9-18/h3-11,16,20-23,33H,12-15,29H2,1-2H3,(H,30,36)(H,31,38)(H,32,37)(H,34,35)(H,39,40)/f/h30-32,34,39H (InChI with fixed H layer), O=C(O)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc2ccccc2 (SMILES)
DOI: 10.6084/m9.figshare.13078961
title: Datasets and statistical analyses of 'Resurgence of an inborn attraction for animate objects via thyroid hormone T3'

description: Datasets and statistical analyses of 'Resurgence of an inborn attraction for animate objects via thyroid hormone T3'
DOI: 10.18716/nmrshiftdb2/10018578
title: NMR data for 1-butoxy-3-(pyridin-2-ylthio)propan-2-ol , 2-propanol, 1-butoxy-3-(2-pyridinylthio)- , InChI=1S/C12H19NO2S/c1-2-3-8-15-9-11(14)10-16-12-6-4-5-7-13-12/h4-7,11,14H,2-3,8-10H2,1H3 (INChI), NNRGIPKAQUOVHP-UHFFFAOYSA-N (InChI Key), InChI=1/C12H19NO2S/c1-2-3-8-15-9-11(14)10-16-12-6-4-5-7-13-12/h4-7,11,14H,2-3,8-10H2,1H3 (InChI with fixed H layer), OC(COCCCC)CSc1ncccc1 (SMILES)
DOI: 10.6084/m9.figshare.13078961.v2
title: Datasets and statistical analyses of 'Resurgence of an inborn attraction for animate objects via thyroid hormone T3'

description: Datasets and statistical analyses of 'Resurgence of an inborn attraction for animate objects via thyroid hormone T3'
DOI: 10.18716/nmrshiftdb2/10018429
title: NMR data for 2'-oxo-1',2'-dihydrospiro[bicyclo[2.2.2]oct-5-ene-2,3'-indole]-3-carboxylic acid , spiro[bicyclo[2.2.2]oct-5-ene-2,3'-[3H]indole]-3-carboxylic acid, 1',2'-dihydro-2'-oxo- , InChI=1S/C16H15NO3/c18-14(19)13-9-5-7-10(8-6-9)16(13)11-3-1-2-4-12(11)17-15(16)20/h1-5,7,9-10,13H,6,8H2,(H,17,20)(H,18,19) (INChI), KEZXXUQEZWJDPS-UHFFFAOYSA-N (InChI Key), InChI=1/C16H15NO3/c18-14(19)13-9-5-7-10(8-6-9)16(13)11-3-1-2-4-12(11)17-15(16)20/h1-5,7,9-10,13H,6,8H2,(H,17,20)(H,18,19)/f/h17-18H (InChI with fixed H layer), O=C(O)C1C2C=CC(CC2)C31C(=O)Nc4ccccc43 (SMILES)
DOI: 10.6084/m9.figshare.13078961.v1
title: Datasets and statistical analyses of 'Resurgence of a perinatal attraction for animate objects via thyroid hormone T3'

description: Datasets and statistical analyses of 'Resurgence of a perinatal attraction for animate objects via thyroid hormone T3'
DOI: 10.18716/nmrshiftdb2/10021621
title: NMR data for 9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid , 9,10-ethenoanthracene-11,12-dicarboxylic acid, 9,10-dihydro- , InChI=1S/C18H12O4/c19-17(20)15-13-9-5-1-2-6-10(9)14(16(15)18(21)22)12-8-4-3-7-11(12)13/h1-8,13-14H,(H,19,20)(H,21,22) (INChI), AMYJGIMSOTUULB-UHFFFAOYSA-N (InChI Key), InChI=1/C18H12O4/c19-17(20)15-13-9-5-1-2-6-10(9)14(16(15)18(21)22)12-8-4-3-7-11(12)13/h1-8,13-14H,(H,19,20)(H,21,22)/f/h19,21H (InChI with fixed H layer), O=C(O)C1=C(C(=O)O)C2c3ccccc3C1c4ccccc42 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023073
title: NMR data for methyl 6,7-dimethyl-1-oxoindane-2-carboxylate , 1H-indene-2-carboxylic acid, 2,3-dihydro-6,7-dimethyl-1-oxo-, methyl ester , InChI=1S/C13H14O3/c1-7-4-5-9-6-10(13(15)16-3)12(14)11(9)8(7)2/h4-5,10H,6H2,1-3H3 (INChI), FHFRXBXDBAGIGH-UHFFFAOYSA-N (InChI Key), InChI=1/C13H14O3/c1-7-4-5-9-6-10(13(15)16-3)12(14)11(9)8(7)2/h4-5,10H,6H2,1-3H3 (InChI with fixed H layer), O=C(OC)C1C(=O)c2c(ccc(c2C)C)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023858
title: NMR data for 3-mesityl-3a,8b-dihydro[1]benzothieno[2,3-d]isoxazole 4,4-dioxide , [1]benzothieno[2,3-d]isoxazole, 3a,8b-dihydro-3-(2,4,6-trimethylphenyl)-, 4,4-dioxide , InChI=1S/C18H17NO3S/c1-10-8-11(2)15(12(3)9-10)16-18-17(22-19-16)13-6-4-5-7-14(13)23(18,20)21/h4-9,17-18H,1-3H3 (INChI), KVMVSTIEORGYDZ-UHFFFAOYSA-N (InChI Key), InChI=1/C18H17NO3S/c1-10-8-11(2)15(12(3)9-10)16-18-17(22-19-16)13-6-4-5-7-14(13)23(18,20)21/h4-9,17-18H,1-3H3 (InChI with fixed H layer), O=S1(=O)c2ccccc2C3ON=C(c4c(cc(cc4C)C)C)C31 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019146
title: NMR data for 1',2',13',13a'-tetrahydro-6'H-spiro[1,3-dioxolane-2,3'-pyrido[1',2':4,5]pyrazino[1,2-a]benzimidazole] , spiro[1,3-dioxolane-2,3'(4'H)-[6H]pyrido[1',2':4,5]pyrazino[1,2-a]benzimidazole], 1',2',13',13'a-tetrahydro-, (13a'R)- , InChI=1S/C16H19N3O2/c1-2-4-14-13(3-1)17-15-10-18-11-16(20-7-8-21-16)6-5-12(18)9-19(14)15/h1-4,12H,5-11H2/t12-/m1/s1 (INChI), LJPGMKIRHXQKIW-GFCCVEGCSA-N (InChI Key), InChI=1/C16H19N3O2/c1-2-4-14-13(3-1)17-15-10-18-11-16(20-7-8-21-16)6-5-12(18)9-19(14)15/h1-4,12H,5-11H2/t12-/m1/s1 (InChI with fixed H layer), n1c2ccccc2n3c1CN4CC5(OCCO5)CCC4C3 (SMILES), C1([H])=C([H])C2=C(C([H])=C1[H])N3C([H])([H])C4([H])C([H])([H])C([H])([H])C5(C([H])([H])N4C([H])([H])C3=N2)OC([H])([H])C([H])([H])O5 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018453
title: NMR data for 7-isopropyl-5-methoxy-2,2,4-trimethyl-3-oxo-2,3-dihydro-1H-inden-1-yl acetate , 1H-inden-1-one, 3-(acetyloxy)-2,3-dihydro-6-methoxy-2,2,7-trimethyl-4-(1-methylethyl)- , InChI=1S/C18H24O4/c1-9(2)12-8-13(21-7)10(3)14-15(12)17(22-11(4)19)18(5,6)16(14)20/h8-9,17H,1-7H3 (INChI), FCVOUXXKDAWLER-UHFFFAOYSA-N (InChI Key), InChI=1/C18H24O4/c1-9(2)12-8-13(21-7)10(3)14-15(12)17(22-11(4)19)18(5,6)16(14)20/h8-9,17H,1-7H3 (InChI with fixed H layer), O=C(OC1c2c(C(=O)C1(C)C)c(c(OC)cc2C(C)C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019306
title: NMR data for methyl 2-methyl-3-oxo-3-pyridin-2-ylpropanoate , 2-pyridinepropanoic acid, alpha-methyl-beta-oxo-, methyl ester , InChI=1S/C10H11NO3/c1-7(10(13)14-2)9(12)8-5-3-4-6-11-8/h3-7H,1-2H3 (INChI), JEWZJHMRVSYQBW-UHFFFAOYSA-N (InChI Key), InChI=1/C10H11NO3/c1-7(10(13)14-2)9(12)8-5-3-4-6-11-8/h3-7H,1-2H3 (InChI with fixed H layer), O=C(OC)C(C(=O)c1ncccc1)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018331
title: NMR data for 3-methyldihydrofuran-2(3H)-one , 2(3H)-furanone, dihydro-3-methyl- , InChI=1S/C5H8O2/c1-4-2-3-7-5(4)6/h4H,2-3H2,1H3 (INChI), QGLBZNZGBLRJGS-UHFFFAOYSA-N (InChI Key), InChI=1/C5H8O2/c1-4-2-3-7-5(4)6/h4H,2-3H2,1H3 (InChI with fixed H layer), O=C1OCCC1C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023080
title: NMR data for methyl 4-methyl-1-oxoindane-2-carboxylate , 1H-indene-2-carboxylic acid, 2,3-dihydro-4-methyl-1-oxo-, methyl ester , InChI=1S/C12H12O3/c1-7-4-3-5-8-9(7)6-10(11(8)13)12(14)15-2/h3-5,10H,6H2,1-2H3 (INChI), ANAXUBZSZJVHPT-UHFFFAOYSA-N (InChI Key), InChI=1/C12H12O3/c1-7-4-3-5-8-9(7)6-10(11(8)13)12(14)15-2/h3-5,10H,6H2,1-2H3 (InChI with fixed H layer), O=C(OC)C1C(=O)c2cccc(c2C1)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018334
title: NMR data for 2,5-bis(phenylsulfonyl)-1,3a,4,6a-tetrahydropentalene , pentalene, 1,3a,4,6a-tetrahydro-2,5-bis(phenylsulfonyl)- , InChI=1S/C20H18O4S2/c21-25(22,17-7-3-1-4-8-17)19-11-15-13-20(14-16(15)12-19)26(23,24)18-9-5-2-6-10-18/h1-11,14-16H,12-13H2 (INChI), VKTJWUJBUSJVHI-UHFFFAOYSA-N (InChI Key), InChI=1/C20H18O4S2/c21-25(22,17-7-3-1-4-8-17)19-11-15-13-20(14-16(15)12-19)26(23,24)18-9-5-2-6-10-18/h1-11,14-16H,12-13H2 (InChI with fixed H layer), O=S(=O)(c1ccccc1)C2=CC3CC(=CC3C2)S(=O)(=O)c4ccccc4 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018211
title: NMR data for 5-oxoprolylhistidylprolinamide , prolinamide, 5-oxoprolylhistidyl- , InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25) (INChI), XNSAINXGIQZQOO-UHFFFAOYSA-N (InChI Key), InChI=1/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/f/h18,20-21H,17H2 (InChI with fixed H layer), O=C(N)C1N(C(=O)C(NC(=O)C2NC(=O)CC2)Cc3nc[nH]c3)CCC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023930
title: NMR data for 1,1'-butane-2,3-diyldibenzene , benzene, 1,1'-(1,2-dimethyl-1,2-ethanediyl)bis- , InChI=1S/C16H18/c1-13(15-9-5-3-6-10-15)14(2)16-11-7-4-8-12-16/h3-14H,1-2H3 (INChI), NGCFVIRRWORSML-UHFFFAOYSA-N (InChI Key), InChI=1/C16H18/c1-13(15-9-5-3-6-10-15)14(2)16-11-7-4-8-12-16/h3-14H,1-2H3 (InChI with fixed H layer), c1ccc(cc1)C(C)C(c2ccccc2)C (SMILES)