cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10016096
title: NMR data for 1,2,4-trimethylpiperidine , piperidine, 1,2,4-trimethyl- , InChI=1S/C8H17N/c1-7-4-5-9(3)8(2)6-7/h7-8H,4-6H2,1-3H3 (INChI), OHOXUWZWLCKZQT-UHFFFAOYSA-N (InChI Key), InChI=1/C8H17N/c1-7-4-5-9(3)8(2)6-7/h7-8H,4-6H2,1-3H3 (InChI with fixed H layer), N1(C)CCC(C)CC1C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019090
title: NMR data for methyl rel-(4R,4aS,6aR,7aS,10aR,12aS,12bS)-4,12b-dimethyl-2,3,4,4a,5,6,7,7a,11,12,12a,12b-dodecahydro-1H-benzo[4',5']indeno[1',7a':2,3]cyclobuta[1,2-b]furan-4-carboxylate , 1H-benz[4',5']indeno[1',7a':2,3]cyclobuta[1,2-b]furan-4-carboxylic acid, 2,3,4,4a,5,6,7,7a,11,12,12a,12b-dodecahydro-4,12b-dimethyl-, methyl ester, (4S,4aR,6aS,7aR,10aS,12aR,12bR)- , InChI=1S/C21H30O3/c1-18-7-4-8-19(2,17(22)23-3)14(18)5-10-21-13-16-20(21,11-12-24-16)9-6-15(18)21/h11-12,14-16H,4-10,13H2,1-3H3/t14-,15-,16-,18+,19+,20-,21+/m1/s1 (INChI), RQTHFXRGIMYPLN-HQYXNPRTSA-N (InChI Key), InChI=1/C21H30O3/c1-18-7-4-8-19(2,17(22)23-3)14(18)5-10-21-13-16-20(21,11-12-24-16)9-6-15(18)21/h11-12,14-16H,4-10,13H2,1-3H3/t14-,15-,16-,18+,19+,20-,21+/m1/s1 (InChI with fixed H layer), O=C(OC)C1(C)CCCC2(C)C1CCC34CC5OC=CC54CCC23 (SMILES), C([H])([H])([H])C12C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C2([H])C([H])([H])C([H])([H])C34C([H])([H])C5([H])C4(C([H])([H])C([H])([H])C13[H])C([H])=C([H])O5)C(=O)OC([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018232
title: NMR data for [2-(dimethylamino)-3,6-dihydroimidazo[4',5':4,5]pyrido[2,3-b]indol-4-yl](1H-indol-3-yl)methanone , methanone, [2-(dimethylamino)-3,6-dihydroimidazo[4',5':4,5]pyrido[2,3-b]indol-4-yl]-1H-indol-3-yl- , InChI=1S/C23H18N6O/c1-29(2)23-27-18-17-13-8-4-6-10-16(13)25-22(17)26-20(19(18)28-23)21(30)14-11-24-15-9-5-3-7-12(14)15/h3-11,24H,1-2H3,(H,25,26)(H,27,28) (INChI), HFDRCDQEZCGEDH-UHFFFAOYSA-N (InChI Key), InChI=1/C23H18N6O/c1-29(2)23-27-18-17-13-8-4-6-10-16(13)25-22(17)26-20(19(18)28-23)21(30)14-11-24-15-9-5-3-7-12(14)15/h3-11,24H,1-2H3,(H,25,26)(H,27,28)/f/h25,28H (InChI with fixed H layer), O=C(c1nc2[nH]c3ccccc3c2c4nc([nH]c14)N(C)C)c5c[nH]c6ccccc65 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019047
title: NMR data for rel-(1R,5S,6r)-6-phenylbicyclo[3.1.1]heptan-6-ol , bicyclo[3.1.1]heptan-6-ol, 6-phenyl-, (1R,5S)- , InChI=1S/C13H16O/c14-13(10-5-2-1-3-6-10)11-7-4-8-12(13)9-11/h1-3,5-6,11-12,14H,4,7-9H2/t11-,12+,13+ (INChI), OLBQVYMDACDPPU-ITGUQSILSA-N (InChI Key), InChI=1/C13H16O/c14-13(10-5-2-1-3-6-10)11-7-4-8-12(13)9-11/h1-3,5-6,11-12,14H,4,7-9H2/t11-,12+,13+ (InChI with fixed H layer), OC1(c2ccccc2)C3CCCC1C3 (SMILES), C1([H])=C([H])C([H])=C(C([H])=C1[H])C2(C3([H])C([H])([H])C([H])([H])C([H])([H])C2([H])C3([H])[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016143
title: NMR data for 9-methyl-9-azabicyclo[4.2.1]nonane , 9-azabicyclo[4.2.1]nonane, 9-methyl- , InChI=1S/C9H17N/c1-10-8-4-2-3-5-9(10)7-6-8/h8-9H,2-7H2,1H3 (INChI), QIZXIOOEJHJIAS-UHFFFAOYSA-N (InChI Key), InChI=1/C9H17N/c1-10-8-4-2-3-5-9(10)7-6-8/h8-9H,2-7H2,1H3 (InChI with fixed H layer), N1(C)C2CCCCC1CC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021786
title: NMR data for 4,4'-[(16E)-6,7,9,10-tetrahydrodibenzo[h,l][1,4,7]trioxacyclotridecine-3,13-diyldi(E)ethene-2,1-diyl]bis(2,5-dipropoxybenzaldehyde) , benzaldehyde, 4,4'-[[(16E)-6,7,9,10-tetrahydrodibenzo[h,l][1,4,7]trioxacyclotridecin-3,13-diyl]di(E)-2,1-ethenediyl]bis[2,5-dipropoxy- , InChI=1S/C48H54O9/c1-5-19-52-45-31-41(33-49)47(54-21-7-3)29-39(45)15-11-35-9-13-37-17-18-38-14-10-36(28-44(38)57-26-24-51-23-25-56-43(37)27-35)12-16-40-30-48(55-22-8-4)42(34-50)32-46(40)53-20-6-2/h9-18,27-34H,5-8,19-26H2,1-4H3/b15-11+,16-12+,18-17+ (INChI), GRBQIGJPAGMJOD-ZBDJACQRSA-N (InChI Key), InChI=1/C48H54O9/c1-5-19-52-45-31-41(33-49)47(54-21-7-3)29-39(45)15-11-35-9-13-37-17-18-38-14-10-36(28-44(38)57-26-24-51-23-25-56-43(37)27-35)12-16-40-30-48(55-22-8-4)42(34-50)32-46(40)53-20-6-2/h9-18,27-34H,5-8,19-26H2,1-4H3/b15-11+,16-12+,18-17+ (InChI with fixed H layer), O=Cc1cc(OCCC)c(C=Cc2ccc3C=Cc4ccc(C=Cc5cc(OCCC)c(C=O)cc5OCCC)cc4OCCOCCOc3c2)cc1OCCC (SMILES), C([H])([H])([H])C([H])([H])C([H])([H])OC1=C(C([H])=C([H])C2=C([H])C3=C(C([H])=C2[H])C([H])=C([H])C4=C([H])C([H])=C(C([H])=C([H])C5=C(C([H])=C(C([H])=O)C(=C5[H])OC([H])([H])C([H])([H])C([H])([H])[H])OC([H])([H])C([H])([H])C([H])([H])[H])C([H])=C4OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])O3)C([H])=C(C(=C1[H])C([H])=O)OC([H])([H])C([H])([H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016769
title: NMR data for 3-iodobutan-2-one , 2-butanone, 3-iodo- , InChI=1S/C4H7IO/c1-3(5)4(2)6/h3H,1-2H3 (INChI), FPEIUGALYUCCPS-UHFFFAOYSA-N (InChI Key), InChI=1/C4H7IO/c1-3(5)4(2)6/h3H,1-2H3 (InChI with fixed H layer), O=C(C)C(I)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018678
title: NMR data for 5-chloro-1-(2-deoxy-beta-erythro-pentofuranosyl)quinazoline-2,4(1H,3H)-dione , 2,4(1H,3H)-quinazolinedione, 5-chloro-1-(2-deoxy-alpha-D-erythro-pentofuranosyl)- , InChI=1S/C13H13ClN2O5/c14-6-2-1-3-7-11(6)12(19)15-13(20)16(7)10-4-8(18)9(5-17)21-10/h1-3,8-10,17-18H,4-5H2,(H,15,19,20)/t8-,9+,10?/m0/s1 (INChI), OWQFMPPRCVONQD-QIIDTADFSA-N (InChI Key), InChI=1/C13H13ClN2O5/c14-6-2-1-3-7-11(6)12(19)15-13(20)16(7)10-4-8(18)9(5-17)21-10/h1-3,8-10,17-18H,4-5H2,(H,15,19,20)/t8-,9+,10?/m0/s1/f/h15H (InChI with fixed H layer), O=C1NC(=O)N(c2cccc(Cl)c12)C3OC(CO)C(O)C3 (SMILES), C1([H])=C([H])C2=C(C(=C1[H])Cl)C(=O)N([H])C(=O)N2C3([H])C([H])([H])C([H])(C([H])(C([H])([H])O[H])O3)O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018171
title: NMR data for (E)-2-(2-methoxy-6-methylphenyl)-1-(methylthio)vinyl methyl sulfoxide , benzene, 1-methoxy-3-methyl-2-[(E)-2-(methylsulfinyl)-2-(methylthio)ethenyl]- , InChI=1S/C12H16O2S2/c1-9-6-5-7-11(14-2)10(9)8-12(15-3)16(4)13/h5-8H,1-4H3/b12-8+ (INChI), INWKPDDGEBFQTG-XYOKQWHBSA-N (InChI Key), InChI=1/C12H16O2S2/c1-9-6-5-7-11(14-2)10(9)8-12(15-3)16(4)13/h5-8H,1-4H3/b12-8+ (InChI with fixed H layer), O=S(C(SC)=Cc1c(OC)cccc1C)C (SMILES), C([H])([H])([H])C1=C([H])C([H])=C([H])C(=C1C([H])=C(SC([H])([H])[H])S(=O)C([H])([H])[H])OC([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023271
title: NMR data for 3-(3-methylbut-2-en-1-yl)-1,3-dihydro-2H-indol-2-one , 2H-indol-2-one, 1,3-dihydro-3-(3-methyl-2-butenyl)- , InChI=1S/C13H15NO/c1-9(2)7-8-11-10-5-3-4-6-12(10)14-13(11)15/h3-7,11H,8H2,1-2H3,(H,14,15) (INChI), STNSOFOJMOJOFQ-UHFFFAOYSA-N (InChI Key), InChI=1/C13H15NO/c1-9(2)7-8-11-10-5-3-4-6-12(10)14-13(11)15/h3-7,11H,8H2,1-2H3,(H,14,15)/f/h14H (InChI with fixed H layer), O=C1Nc2ccccc2C1CC=C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021662
title: NMR data for 1-(2-furyl)nonan-1-ol , 2-furanmethanol, alpha-octyl- , InChI=1S/C13H22O2/c1-2-3-4-5-6-7-9-12(14)13-10-8-11-15-13/h8,10-12,14H,2-7,9H2,1H3 (INChI), WCDUEUSLTDIZHW-UHFFFAOYSA-N (InChI Key), InChI=1/C13H22O2/c1-2-3-4-5-6-7-9-12(14)13-10-8-11-15-13/h8,10-12,14H,2-7,9H2,1H3 (InChI with fixed H layer), OC(c1occc1)CCCCCCCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10023683
title: NMR data for 1-(2-ethynylphenyl)-3-(trimethylsilyl)prop-2-yn-1-ol , benzenemethanol, 2-ethynyl-alpha-[(trimethylsilyl)ethynyl]- , InChI=1S/C14H16OSi/c1-5-12-8-6-7-9-13(12)14(15)10-11-16(2,3)4/h1,6-9,14-15H,2-4H3 (INChI), GDPXNMSPERSJDE-UHFFFAOYSA-N (InChI Key), InChI=1/C14H16OSi/c1-5-12-8-6-7-9-13(12)14(15)10-11-16(2,3)4/h1,6-9,14-15H,2-4H3 (InChI with fixed H layer), C#Cc1ccccc1C(O)C#C[Si](C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019011
title: NMR data for 5-(4-methoxyphenyl)-8,8-dimethyl-2-(methylthio)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,7H)-dione , pyrimido[4,5-b]quinoline-4,6(3H,7H)-dione, 5,8,9,10-tetrahydro-5-(4-methoxyphenyl)-8,8-dimethyl-2-(methylthio)- , InChI=1S/C21H23N3O3S/c1-21(2)9-13-16(14(25)10-21)15(11-5-7-12(27-3)8-6-11)17-18(22-13)23-20(28-4)24-19(17)26/h5-8,15H,9-10H2,1-4H3,(H2,22,23,24,26) (INChI), FAYRYOFLEZZUEF-UHFFFAOYSA-N (InChI Key), InChI=1/C21H23N3O3S/c1-21(2)9-13-16(14(25)10-21)15(11-5-7-12(27-3)8-6-11)17-18(22-13)23-20(28-4)24-19(17)26/h5-8,15H,9-10H2,1-4H3,(H2,22,23,24,26)/f/h22,24H (InChI with fixed H layer), O=C1NC(=NC=2NC3=C(C(=O)CC(C)(C)C3)C(c4ccc(OC)cc4)C12)SC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018500
title: NMR data for (3-cyanopyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-6-yl)methyl acetate , pyrazolo[1,5-a]pyrido[3,4-e]pyrimidine-3-carbonitrile, 6-[(acetyloxy)methyl]- , InChI=1S/C13H9N5O2/c1-8(19)20-7-11-10-6-16-13-9(4-14)5-17-18(13)12(10)2-3-15-11/h2-3,5-6H,7H2,1H3 (INChI), FIBQKTKURIKJRB-UHFFFAOYSA-N (InChI Key), InChI=1/C13H9N5O2/c1-8(19)20-7-11-10-6-16-13-9(4-14)5-17-18(13)12(10)2-3-15-11/h2-3,5-6H,7H2,1H3 (InChI with fixed H layer), N#Cc1cnn2c1ncc3c(nccc32)COC(=O)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021794
title: NMR data for (22E)-6,7,9,10,12,13,15,16-octahydrodibenzo[n,r][1,4,7,10,13]pentaoxacyclononadecine-3,19-dicarbaldehyde , dibenzo[n,r][1,4,7,10,13]pentaoxacyclononadecin-3,19-dicarboxaldehyde, 6,7,9,10,12,13,15,16-octahydro-, (22E)- , InChI=1S/C24H26O7/c25-17-19-1-3-21-5-6-22-4-2-20(18-26)16-24(22)31-14-12-29-10-8-27-7-9-28-11-13-30-23(21)15-19/h1-6,15-18H,7-14H2/b6-5+ (INChI), FYHKYGTWJRNQKV-AATRIKPKSA-N (InChI Key), InChI=1/C24H26O7/c25-17-19-1-3-21-5-6-22-4-2-20(18-26)16-24(22)31-14-12-29-10-8-27-7-9-28-11-13-30-23(21)15-19/h1-6,15-18H,7-14H2/b6-5+ (InChI with fixed H layer), O=Cc1ccc2C=Cc3ccc(C=O)cc3OCCOCCOCCOCCOc2c1 (SMILES), C1([H])=C([H])C2=C(C([H])=C1C([H])=O)OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC3=C([H])C(=C([H])C([H])=C3C([H])=C2[H])C([H])=O (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10021987
title: NMR data for (2E)-2-(chloromethylene)-6-methylcyclohexanone , cyclohexanone, 2-(chloromethylene)-6-methyl-, (2E)- , InChI=1S/C8H11ClO/c1-6-3-2-4-7(5-9)8(6)10/h5-6H,2-4H2,1H3/b7-5+ (INChI), CSGASUCJJKXRNF-FNORWQNLSA-N (InChI Key), InChI=1/C8H11ClO/c1-6-3-2-4-7(5-9)8(6)10/h5-6H,2-4H2,1H3/b7-5+ (InChI with fixed H layer), O=C1C(=CCl)CCCC1C (SMILES), C([H])([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C(=C([H])Cl)C1=O (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018596
title: NMR data for 7'-methyl-2'-morpholin-4-yl-1',4',6',7'-tetrahydro-8'H-spiro[cyclopentane-1,5'-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine]-8'-thione , spiro[cyclopentane-1,5'(1'H)-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine]-8'(6'H,7'H)-thione, 1',4'-dihydro-7'-methyl-2'-(4-morpholinyl)- , InChI=1S/C13H21N7OS/c1-18-12(22)20-10(15-13(17-18)4-2-3-5-13)14-11(16-20)19-6-8-21-9-7-19/h17H,2-9H2,1H3,(H,14,15,16)/p+1 (INChI), YWRHYMKYMBYBDM-UHFFFAOYSA-O (InChI Key), InChI=1/C13H21N7OS/c1-18-12(22)20-10(15-13(17-18)4-2-3-5-13)14-11(16-20)19-6-8-21-9-7-19/h17H,2-9H2,1H3,(H,14,15,16)/p+1/fC13H22N7OS/h15-16H/q+1 (InChI with fixed H layer), S=C1N2[NH+]=C(N=C2NC3(NN1C)CCCC3)N4CCOCC4 (SMILES), C([H])([H])([H])N1C(=S)N2C(=NC(=[N+]2[H])N3C([H])([H])C([H])([H])OC([H])([H])C3([H])[H])N([H])C4(C([H])([H])C([H])([H])C([H])([H])C4([H])[H])N1[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016130
title: NMR data for hexahydro[1,3]oxazolo[3,4-a]pyridine , 3H-oxazolo[3,4-a]pyridine, hexahydro- , InChI=1S/C7H13NO/c1-2-4-8-6-9-5-7(8)3-1/h7H,1-6H2 (INChI), HCWAPSMTWACPRW-UHFFFAOYSA-N (InChI Key), InChI=1/C7H13NO/c1-2-4-8-6-9-5-7(8)3-1/h7H,1-6H2 (InChI with fixed H layer), O1CN2CCCCC2C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018660
title: NMR data for 1-(2-furyl)-3-hydroxy-2-methyl-3-phenylpropan-1-one , 1-propanone, 1-(2-furanyl)-3-hydroxy-2-methyl-3-phenyl- , InChI=1S/C14H14O3/c1-10(14(16)12-8-5-9-17-12)13(15)11-6-3-2-4-7-11/h2-10,13,15H,1H3 (INChI), FUFLCHPGAQQPHL-UHFFFAOYSA-N (InChI Key), InChI=1/C14H14O3/c1-10(14(16)12-8-5-9-17-12)13(15)11-6-3-2-4-7-11/h2-10,13,15H,1H3 (InChI with fixed H layer), O=C(c1occc1)C(C)C(O)c2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016147
title: NMR data for 2-methyl-2-azatricyclo[3.3.1.1~3,7~]decane , 2-azatricyclo[3.3.1.1~3,7~]decane, 2-methyl- , InChI=1S/C10H17N/c1-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-10H,2-6H2,1H3 (INChI), JDQFZGRYSUMQTF-UHFFFAOYSA-N (InChI Key), InChI=1/C10H17N/c1-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-10H,2-6H2,1H3 (InChI with fixed H layer), N1(C)C2CC3CC1CC(C2)C3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017680
title: NMR data for tazettine , 8H-[1,3]dioxolo[6,7][2]benzopyrano[3,4-c]indol-6a(3H)-ol, 4,4a,5,6-tetrahydro-3-methoxy-5-methyl- , InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3 (INChI), YLWAQARRNQVEHD-UHFFFAOYSA-N (InChI Key), InChI=1/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3 (InChI with fixed H layer), OC12OCc3cc4OCOc4cc3C52C=CC(OC)CC5N(C)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022064
title: NMR data for 8-(4-methoxyphenyl)-6,9-diphenyl-4,7,8,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazoline , [1,2,4]triazolo[5,1-b]quinazoline, 4,7,8,9-tetrahydro-8-(4-methoxyphenyl)-6,9-diphenyl- , InChI=1S/C28H24N4O/c1-33-23-14-12-20(13-15-23)24-16-22(19-8-4-2-5-9-19)17-25-26(24)27(21-10-6-3-7-11-21)32-28(31-25)29-18-30-32/h2-15,17-18,24,27H,16H2,1H3,(H,29,30,31) (INChI), COOSSAZYXWEGIW-UHFFFAOYSA-N (InChI Key), InChI=1/C28H24N4O/c1-33-23-14-12-20(13-15-23)24-16-22(19-8-4-2-5-9-19)17-25-26(24)27(21-10-6-3-7-11-21)32-28(31-25)29-18-30-32/h2-15,17-18,24,27H,16H2,1H3,(H,29,30,31)/f/h31H (InChI with fixed H layer), n1cnn2c1NC=3C=C(c4ccccc4)CC(c5ccc(OC)cc5)C3C2c6ccccc6 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019332
title: NMR data for 1,7-dioxaspiro[5.5]undec-3-en-5-yl acetate , 1,7-dioxaspiro[5.5]undec-3-en-5-ol, acetate , InChI=1S/C11H16O4/c1-9(12)15-10-5-4-8-14-11(10)6-2-3-7-13-11/h4-5,10H,2-3,6-8H2,1H3 (INChI), RHFWJMLKOLUZCA-UHFFFAOYSA-N (InChI Key), InChI=1/C11H16O4/c1-9(12)15-10-5-4-8-14-11(10)6-2-3-7-13-11/h4-5,10H,2-3,6-8H2,1H3 (InChI with fixed H layer), O=C(OC1C=CCOC21OCCCC2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019364
title: NMR data for rel-(3aR,4R,7S,7aS)-3a,4,7,7a-tetrahydro-1H-4,7-methanoindene , 4,7-methano-1H-indene, 3a,4,7,7a-tetrahydro-, (3aR,4R,7S,7aS)- , InChI=1S/C10H12/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,4-5,7-10H,3,6H2/t7-,8+,9+,10-/m0/s1 (INChI), HECLRDQVFMWTQS-JLIMGVALSA-N (InChI Key), InChI=1/C10H12/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,4-5,7-10H,3,6H2/t7-,8+,9+,10-/m0/s1 (InChI with fixed H layer), C1=CC2C3C=CC(C3)C2C1 (SMILES), C1([H])=C([H])C2([H])C3([H])C([H])=C([H])C([H])(C3([H])[H])C2([H])C1([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023280
title: NMR data for 2-hydroxyindoline-1-carbaldehyde , 1H-indole-1-carboxaldehyde, 2,3-dihydro-2-hydroxy- , InChI=1S/C9H9NO2/c11-6-10-8-4-2-1-3-7(8)5-9(10)12/h1-4,6,9,12H,5H2 (INChI), BROIJIZBCLZVNK-UHFFFAOYSA-N (InChI Key), InChI=1/C9H9NO2/c11-6-10-8-4-2-1-3-7(8)5-9(10)12/h1-4,6,9,12H,5H2 (InChI with fixed H layer), O=CN1c2ccccc2CC1O (SMILES)
DOI: 10.18716/nmrshiftdb2/10023075
title: NMR data for methyl 4,6-dimethylindane-2-carboxylate , 1H-indene-2-carboxylic acid, 2,3-dihydro-4,6-dimethyl-, methyl ester , InChI=1S/C13H16O2/c1-8-4-9(2)12-7-11(13(14)15-3)6-10(12)5-8/h4-5,11H,6-7H2,1-3H3 (INChI), UTZHGHATGGOUFC-UHFFFAOYSA-N (InChI Key), InChI=1/C13H16O2/c1-8-4-9(2)12-7-11(13(14)15-3)6-10(12)5-8/h4-5,11H,6-7H2,1-3H3 (InChI with fixed H layer), O=C(OC)C1Cc2cc(cc(c2C1)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017609
title: NMR data for (1E)-2-methylbuta-1,3-dien-1-yl 2,6,6-trimethylbicyclo[3.1.1]hept-3-yl ether , bicyclo[3.1.1]heptane, 2,6,6-trimethyl-3-[[(1E)-2-methyl-1,3-butadienyl]oxy]- , InChI=1S/C15H24O/c1-6-10(2)9-16-14-8-12-7-13(11(14)3)15(12,4)5/h6,9,11-14H,1,7-8H2,2-5H3/b10-9+ (INChI), NPMQTALDBFHUEP-MDZDMXLPSA-N (InChI Key), InChI=1/C15H24O/c1-6-10(2)9-16-14-8-12-7-13(11(14)3)15(12,4)5/h6,9,11-14H,1,7-8H2,2-5H3/b10-9+ (InChI with fixed H layer), O(C=C(C=C)C)C1CC2CC(C1C)C2(C)C (SMILES), C([H])([H])=C([H])C(=C([H])OC1([H])C([H])([H])C2([H])C([H])([H])C([H])(C1([H])C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018339
title: NMR data for ethyl trans-3-(benzyloxy)cyclobutanecarboxylate , cyclobutanecarboxylic acid, 3-(phenylmethoxy)-, ethyl ester, trans- , InChI=1S/C14H18O3/c1-2-16-14(15)12-8-13(9-12)17-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13- (INChI), BOBSPEXKRNDFCE-JOCQHMNTSA-N (InChI Key), InChI=1/C14H18O3/c1-2-16-14(15)12-8-13(9-12)17-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13- (InChI with fixed H layer), O=C(OCC)C1CC(OCc2ccccc2)C1 (SMILES), C([H])([H])([H])C([H])([H])OC(=O)C1([H])C([H])([H])C([H])(C1([H])[H])OC([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10023802
title: NMR data for [5-(4,6-dichloro-1H-pyrrolo[3,2-c]pyridin-1-yl)tetrahydrofuran-2-yl]methanol , 2-furanmethanol, 5-(4,6-dichloro-1H-pyrrolo[3,2-c]pyridin-1-yl)tetrahydro- , InChI=1S/C12H12Cl2N2O2/c13-10-5-9-8(12(14)15-10)3-4-16(9)11-2-1-7(6-17)18-11/h3-5,7,11,17H,1-2,6H2 (INChI), BTUCKJOTHTZNGY-UHFFFAOYSA-N (InChI Key), InChI=1/C12H12Cl2N2O2/c13-10-5-9-8(12(14)15-10)3-4-16(9)11-2-1-7(6-17)18-11/h3-5,7,11,17H,1-2,6H2 (InChI with fixed H layer), Clc1nc(Cl)c2ccn(c2c1)C3OC(CO)CC3 (SMILES)
DOI: 10.25345/c54226
title: MassIVE MSV000087134 - Raw LC-MS data for Drott et al., 2021 - PNAS
title: Fungi produce a wealth of pharmaceutically bioactive secondary metabolites (SMs) from biosynthetic gene clusters (BGCs). It is common practice for drug-discovery efforts to treat species secondary metabolomes as being well represented by a single or a small number of representative genomes. However, this approach misses the possibility that intraspecific population dynamics, such as adaptation to environmental conditions or local microbiomes, may harbor novel BGCs that contribute to the overall niche breadth of species. Using 94 isolates of Aspergillus flavus, a cosmopolitan model fungus, sampled from seven states in the United States, we dereplicate 7,821 BGCs into 92 unique BGCs. We find that more than 25% of pan-genomic BGCs show population-specific patterns of presence-absence or protein divergence. Population-specific BGCs make up most of the accessory-genome BGCs, suggesting that different ecological forces that maintain accessory genomes may be partially mediated by population-specific differences in secondary metabolism. We use ultra-high-performance high resolution mass spectrometry to confirm that these genetic differences in BGCs also result in chemotypic differences in SM production in different populations that could mediate ecological interactions and be acted on by selection. Thus, our results suggest a paradigm shift that previously unrealized population-level reservoirs of SM diversity may be of significant evolutionary, ecological, and pharmaceutical importance. Lastly, we find that several population-specific BGCs from A. flavus are present in Aspergillus parasiticus and Aspergillus minisclerotigenes and discuss how the importance of microevolutionary patterns we uncover inform macroevolutionary inferences and help to align fungal secondary metabolism with existing evolutionary theory.
DOI: 10.18716/nmrshiftdb2/10018794
title: NMR data for 3-methyl-2-phenyl-2H-azirene , 2H-azirine, 3-methyl-2-phenyl- , InChI=1S/C9H9N/c1-7-9(10-7)8-5-3-2-4-6-8/h2-6,9H,1H3 (INChI), LSTLUDQMQUGUEQ-UHFFFAOYSA-N (InChI Key), InChI=1/C9H9N/c1-7-9(10-7)8-5-3-2-4-6-8/h2-6,9H,1H3 (InChI with fixed H layer), N1=C(C)C1c2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023819
title: NMR data for 1-acetyl-6-chloro-3-(2-chloroethyl)-5,5-dimethyl-1,4,5,6-tetrahydropyridazine , pyridazine, 1-acetyl-6-chloro-3-(2-chloroethyl)-1,4,5,6-tetrahydro-5,5-dimethyl- , InChI=1S/C10H16Cl2N2O/c1-7(15)14-9(12)10(2,3)6-8(13-14)4-5-11/h9H,4-6H2,1-3H3 (INChI), QOTONNYAIUIKQG-UHFFFAOYSA-N (InChI Key), InChI=1/C10H16Cl2N2O/c1-7(15)14-9(12)10(2,3)6-8(13-14)4-5-11/h9H,4-6H2,1-3H3 (InChI with fixed H layer), O=C(N1N=C(CCCl)CC(C)(C)C1Cl)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016517
title: NMR data for cyclopenta[ef]heptalene , cyclopenta[ef]heptalene , InChI=1S/C14H10/c1-3-7-12-9-10-13-8-4-2-6-11(5-1)14(12)13/h1-10H (INChI), WTIGTBJFTNVUPS-UHFFFAOYSA-N (InChI Key), InChI=1/C14H10/c1-3-7-12-9-10-13-8-4-2-6-11(5-1)14(12)13/h1-10H (InChI with fixed H layer), c1ccc2ccc3ccccc(c1)c23 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017946
title: NMR data for (2-bromo-5-methyl-3-furyl)(phenyl)methanol , 3-furanmethanol, 2-bromo-5-methyl-alpha-phenyl- , InChI=1S/C12H11BrO2/c1-8-7-10(12(13)15-8)11(14)9-5-3-2-4-6-9/h2-7,11,14H,1H3 (INChI), UAEOHPPFSBTJOQ-UHFFFAOYSA-N (InChI Key), InChI=1/C12H11BrO2/c1-8-7-10(12(13)15-8)11(14)9-5-3-2-4-6-9/h2-7,11,14H,1H3 (InChI with fixed H layer), Brc1oc(cc1C(O)c2ccccc2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018890
title: NMR data for trimethyl[(4E)-3-(phenylthio)hex-4-en-1-yn-1-yl]silane , silane, trimethyl[(4E)-3-(phenylthio)-4-hexen-1-ynyl]- , InChI=1S/C15H20SSi/c1-5-9-14(12-13-17(2,3)4)16-15-10-7-6-8-11-15/h5-11,14H,1-4H3/b9-5+ (INChI), GDNANLNDFITMOQ-WEVVVXLNSA-N (InChI Key), InChI=1/C15H20SSi/c1-5-9-14(12-13-17(2,3)4)16-15-10-7-6-8-11-15/h5-11,14H,1-4H3/b9-5+ (InChI with fixed H layer), C(#C[Si](C)(C)C)C(Sc1ccccc1)C=CC (SMILES), C([H])([H])([H])C([H])=C([H])C([H])(C#C[Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])SC1=C([H])C([H])=C([H])C([H])=C1[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019381
title: NMR data for isopropyl 5-(isobutylamino)-2-isopropyl-10-(methoxymethyl)-6H-[1,3]oxazolo[4,5-e]pyrido[3,4-b]indole-9-carboxylate , 6H-oxazolo[4,5-e]pyrido[3,4-b]indole-9-carboxylic acid, 10-(methoxymethyl)-2-(1-methylethyl)-5-[(2-methylpropyl)amino]-, 1-methylethyl ester , InChI=1S/C25H32N4O4/c1-12(2)9-26-16-8-18-23(29-24(33-18)13(3)4)20-19-15(11-31-7)21(25(30)32-14(5)6)27-10-17(19)28-22(16)20/h8,10,12-14,26,28H,9,11H2,1-7H3 (INChI), AOXRLCSAGZCCGD-UHFFFAOYSA-N (InChI Key), InChI=1/C25H32N4O4/c1-12(2)9-26-16-8-18-23(29-24(33-18)13(3)4)20-19-15(11-31-7)21(25(30)32-14(5)6)27-10-17(19)28-22(16)20/h8,10,12-14,26,28H,9,11H2,1-7H3 (InChI with fixed H layer), O=C(OC(C)C)c1ncc2[nH]c3c(cc4oc(nc4c3c2c1COC)C(C)C)NCC(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018218
title: NMR data for 3-(1H-imidazol-4-ylmethyl)-6-(3-thienylmethyl)piperazine-2,5-dione , 2,5-piperazinedione, 3-(1H-imidazol-4-ylmethyl)-6-(3-thienylmethyl)- , InChI=1S/C13H14N4O2S/c18-12-10(3-8-1-2-20-6-8)16-13(19)11(17-12)4-9-5-14-7-15-9/h1-2,5-7,10-11H,3-4H2,(H,14,15)(H,16,19)(H,17,18) (INChI), UIQLPUVMFNEDDF-UHFFFAOYSA-N (InChI Key), InChI=1/C13H14N4O2S/c18-12-10(3-8-1-2-20-6-8)16-13(19)11(17-12)4-9-5-14-7-15-9/h1-2,5-7,10-11H,3-4H2,(H,14,15)(H,16,19)(H,17,18)/f/h14,16-17H (InChI with fixed H layer), O=C1NC(C(=O)NC1Cc2nc[nH]c2)Cc3cscc3 (SMILES)
DOI: 10.5281/zenodo.4649455
title: FVCOM, 3D, barotropic tidal model of the Kitikmeot Sea, Canadian Arctic Archipelago, studying the effects of sea ice on tidal propagation

description: This folder contains FVCOM set up files and reduced model results for the submitted manuscript: Lina M. Rotermund, W. J. Williams, J. M. Klymak, Y. Wu, R. K. Scharien, and C. Haas, (2021), The Effect of Sea Ice on Tidal Propagation in the Kitikmeot Sea, Canadian Arctic Archipelago, Journal of Geophysical Research - Oceans. Model set up files (.nc, .nml, and .dat files) are in this folder, including setup files for each simulation A through J. Model results were processed using self-created matlab scripts. The model results (.mat files) are the t_tide analysis of the model outputs: tidal elevation and currents (amplitude and phases) at each grid point (latitude and longitude position are provided) within the model domain for eleven tidal constituents: Q1, O1, P1, K1, N2, M2, S2, K2, MK3, M4, and MS4.
DOI: 10.18716/nmrshiftdb2/10021829
title: NMR data for tyrosyl-beta-aspartylphenylalanylleucine , leucine, tyrosyl-beta-aspartylphenylalanyl- , InChI=1S/C28H36N4O8/c1-16(2)12-22(27(37)38)32-26(36)21(14-17-6-4-3-5-7-17)30-24(34)15-23(28(39)40)31-25(35)20(29)13-18-8-10-19(33)11-9-18/h3-11,16,20-23,33H,12-15,29H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)(H,37,38)(H,39,40) (INChI), GRRNFRUCIHYGIS-UHFFFAOYSA-N (InChI Key), InChI=1/C28H36N4O8/c1-16(2)12-22(27(37)38)32-26(36)21(14-17-6-4-3-5-7-17)30-24(34)15-23(28(39)40)31-25(35)20(29)13-18-8-10-19(33)11-9-18/h3-11,16,20-23,33H,12-15,29H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)(H,37,38)(H,39,40)/f/h30-32,37,39H (InChI with fixed H layer), O=C(O)C(NC(=O)C(N)Cc1ccc(O)cc1)CC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc2ccccc2 (SMILES)