cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10018396
title: NMR data for N-[(3-{4-[(2-hydroxyethyl)amino]phenyl}-2-oxo-1,3-oxazolidin-5-yl)methyl]acetamide , acetamide, N-[[3-[4-[(2-hydroxyethyl)amino]phenyl]-2-oxo-5-oxazolidinyl]methyl]- , InChI=1S/C14H19N3O4/c1-10(19)16-8-13-9-17(14(20)21-13)12-4-2-11(3-5-12)15-6-7-18/h2-5,13,15,18H,6-9H2,1H3,(H,16,19) (INChI), BIHYNNJDBGGTOE-UHFFFAOYSA-N (InChI Key), InChI=1/C14H19N3O4/c1-10(19)16-8-13-9-17(14(20)21-13)12-4-2-11(3-5-12)15-6-7-18/h2-5,13,15,18H,6-9H2,1H3,(H,16,19)/f/h16H (InChI with fixed H layer), O=C1OC(CNC(=O)C)CN1c2ccc(cc2)NCCO (SMILES)
DOI: 10.18716/nmrshiftdb2/10017729
title: NMR data for 5-hydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-oxo-3,4-dihydro-2H-chromen-8-yl acetate , 4H-1-benzopyran-4-one, 8-(acetyloxy)-2,3-dihydro-5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy- , InChI=1S/C19H18O7/c1-10(20)26-18-15(24-2)8-14(22)16-17(23)12(9-25-19(16)18)7-11-3-5-13(21)6-4-11/h3-6,8,12,21-22H,7,9H2,1-2H3 (INChI), NXGGYXKVAVMQLL-UHFFFAOYSA-N (InChI Key), InChI=1/C19H18O7/c1-10(20)26-18-15(24-2)8-14(22)16-17(23)12(9-25-19(16)18)7-11-3-5-13(21)6-4-11/h3-6,8,12,21-22H,7,9H2,1-2H3 (InChI with fixed H layer), O=C(Oc1c(OC)cc(O)c2C(=O)C(COc12)Cc3ccc(O)cc3)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017734
title: NMR data for 18-hydroxypimara-7,15-dien-3-one , 2(1H)-phenanthrenone, 7-ethenyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-1-(hydroxymethyl)-1,4a,7-trimethyl- , InChI=1S/C20H30O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5-6,15-16,21H,1,7-13H2,2-4H3 (INChI), XOEXLQZYPCEILA-UHFFFAOYSA-N (InChI Key), InChI=1/C20H30O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5-6,15-16,21H,1,7-13H2,2-4H3 (InChI with fixed H layer), O=C1CCC2(C)C3C(=CCC2C1(C)CO)CC(C=C)(C)CC3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018986
title: NMR data for (1Z)-1-isoquinolin-1-ylethanone oxime , ethanone, 1-(1-isoquinolinyl)-, oxime, (1Z)- , InChI=1S/C11H10N2O/c1-8(13-14)11-10-5-3-2-4-9(10)6-7-12-11/h2-7,14H,1H3/b13-8- (INChI), GOQPVTDERBMNLA-JYRVWZFOSA-N (InChI Key), InChI=1/C11H10N2O/c1-8(13-14)11-10-5-3-2-4-9(10)6-7-12-11/h2-7,14H,1H3/b13-8- (InChI with fixed H layer), ON=C(c1nccc2ccccc21)C (SMILES), C([H])([H])([H])C(=NO[H])C1=NC([H])=C([H])C2=C1C([H])=C([H])C([H])=C2[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017648
title: NMR data for methyl 6,7-didehydro-2,20-cycloaspidospermidine-3-carboxylate , 2,20-cycloaspidospermidine-3-carboxylic acid, 6,7-didehydro-, methyl ester , InChI=1S/C21H24N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-8,13,15,18,22H,9-12H2,1-2H3 (INChI), JSLDLCGKZDUQSH-UHFFFAOYSA-N (InChI Key), InChI=1/C21H24N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-8,13,15,18,22H,9-12H2,1-2H3 (InChI with fixed H layer), O=C(OC)C1CC23C=CCN4CCC5(c6ccccc6NC15C2C)C43 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021617
title: NMR data for 2-[(2-bromopropanoyl)oxy]ethyl 2-methylacrylate , 2-propenoic acid, 2-methyl-, 2-(2-bromo-1-oxopropoxy)ethyl ester , InChI=1S/C9H13BrO4/c1-6(2)8(11)13-4-5-14-9(12)7(3)10/h7H,1,4-5H2,2-3H3 (INChI), YZQXYJLVBDGJOQ-UHFFFAOYSA-N (InChI Key), InChI=1/C9H13BrO4/c1-6(2)8(11)13-4-5-14-9(12)7(3)10/h7H,1,4-5H2,2-3H3 (InChI with fixed H layer), O=C(OCCOC(=O)C(Br)C)C(=C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017666
title: NMR data for 6,7-dimethoxy-3-(6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-benzofuran-1(3H)-one , 1(3H)-isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)- , InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3 (INChI), JZUTXVTYJDCMDU-UHFFFAOYSA-N (InChI Key), InChI=1/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3 (InChI with fixed H layer), O=C1OC(c2ccc(OC)c(OC)c12)C3c4cc5OCOc5cc4CCN3C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023879
title: NMR data for 1-(1,1-dioxido-1-benzothien-2-yl)-2-methylpropan-1-ol , benzo[b]thiophene-2-methanol, alpha-(1-methylethyl)-, 1,1-dioxide , InChI=1S/C12H14O3S/c1-8(2)12(13)11-7-9-5-3-4-6-10(9)16(11,14)15/h3-8,12-13H,1-2H3 (INChI), YKGLVPABIKSKAB-UHFFFAOYSA-N (InChI Key), InChI=1/C12H14O3S/c1-8(2)12(13)11-7-9-5-3-4-6-10(9)16(11,14)15/h3-8,12-13H,1-2H3 (InChI with fixed H layer), O=S1(=O)c2ccccc2C=C1C(O)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018923
title: NMR data for 3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[5,4-e]pyridine 4-oxide , 5H-cyclopent[b]isoxazolo[5,4-e]pyridine, 6,7-dihydro-3-methyl-, 4-oxide , InChI=1S/C10H10N2O2/c1-6-10-9(14-11-6)5-7-3-2-4-8(7)12(10)13/h5H,2-4H2,1H3 (INChI), HNRLHHYECUOFNW-UHFFFAOYSA-N (InChI Key), InChI=1/C10H10N2O2/c1-6-10-9(14-11-6)5-7-3-2-4-8(7)12(10)13/h5H,2-4H2,1H3 (InChI with fixed H layer), [O-][n+]1c2c(onc2C)cc3c1CCC3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018004
title: NMR data for 2,14-dihydroxypregn-7-ene-3,6,20-trione , pregn-7-ene-3,6,20-trione, 2,14-dihydroxy- , InChI=1S/C21H28O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,18,25-26H,4-7,9-10H2,1-3H3 (INChI), VSYSBIYPWNYWLO-UHFFFAOYSA-N (InChI Key), InChI=1/C21H28O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,18,25-26H,4-7,9-10H2,1-3H3 (InChI with fixed H layer), O=C1C=C2C(CCC3(C)C(C(=O)C)CCC23O)C4(C)CC(O)C(=O)CC14 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016960
title: NMR data for norvaline , norvaline , InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) (INChI), SNDPXSYFESPGGJ-UHFFFAOYSA-N (InChI Key), InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H (InChI with fixed H layer), O=C(O)C(N)CCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10017957
title: NMR data for tert-butyl 2-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-ylcarbonyl)pyrrolidine-1-carboxylate , 1-pyrrolidinecarboxylic acid, 2-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-ylcarbonyl)-, 1,1-dimethylethyl ester , InChI=1S/C16H24N2O4/c1-16(2,3)21-15(20)17-10-4-5-13(17)14(19)18-11-6-8-12(22-18)9-7-11/h6,8,11-13H,4-5,7,9-10H2,1-3H3 (INChI), NUHKFKDMVWQTMS-UHFFFAOYSA-N (InChI Key), InChI=1/C16H24N2O4/c1-16(2,3)21-15(20)17-10-4-5-13(17)14(19)18-11-6-8-12(22-18)9-7-11/h6,8,11-13H,4-5,7,9-10H2,1-3H3 (InChI with fixed H layer), O=C(OC(C)(C)C)N1CCCC1C(=O)N2OC3C=CC2CC3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016404
title: NMR data for bicyclo[3.2.1]octane , bicyclo[3.2.1]octane , InChI=1S/C8H14/c1-2-7-4-5-8(3-1)6-7/h7-8H,1-6H2 (INChI), LPCWKMYWISGVSK-UHFFFAOYSA-N (InChI Key), InChI=1/C8H14/c1-2-7-4-5-8(3-1)6-7/h7-8H,1-6H2 (InChI with fixed H layer), C1CC2CCC(C1)C2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017998
title: NMR data for 1-(12-hydroxypodocarpa-8,11,13-trien-14-yl)ethanone , ethanone, 1-(4b,5,6,7,8,8a,9,10-octahydro-3-hydroxy-4b,8,8-trimethyl-1-phenanthrenyl)- , InChI=1S/C19H26O2/c1-12(20)15-10-13(21)11-16-14(15)6-7-17-18(2,3)8-5-9-19(16,17)4/h10-11,17,21H,5-9H2,1-4H3 (INChI), RIEJTLUKIZGQLL-UHFFFAOYSA-N (InChI Key), InChI=1/C19H26O2/c1-12(20)15-10-13(21)11-16-14(15)6-7-17-18(2,3)8-5-9-19(16,17)4/h10-11,17,21H,5-9H2,1-4H3 (InChI with fixed H layer), O=C(c1cc(O)cc2c1CCC3C2(C)CCCC3(C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10016347
title: NMR data for 1-(2-deoxypentofuranosyl)-4-hydroxy-5-methylpyrimidin-2(1H)-one , 2(1H)-pyrimidinone, 1-(2-deoxypentofuranosyl)-4-hydroxy-5-methyl- , InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) (INChI), IQFYYKKMVGJFEH-UHFFFAOYSA-N (InChI Key), InChI=1/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/f/h15H (InChI with fixed H layer), O=C1N=C(O)C(=CN1C2OC(CO)C(O)C2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022038
title: NMR data for diethyl 2-vinylcyclopropane-1,1-dicarboxylate , 1,1-cyclopropanedicarboxylic acid, 2-ethenyl-, diethyl ester , InChI=1S/C11H16O4/c1-4-8-7-11(8,9(12)14-5-2)10(13)15-6-3/h4,8H,1,5-7H2,2-3H3 (INChI), UOQTXZICFVMERR-UHFFFAOYSA-N (InChI Key), InChI=1/C11H16O4/c1-4-8-7-11(8,9(12)14-5-2)10(13)15-6-3/h4,8H,1,5-7H2,2-3H3 (InChI with fixed H layer), O=C(OCC)C1(C(=O)OCC)CC1C=C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018567
title: NMR data for amino(2-methylcyclopropyl)acetic acid , cyclopropaneacetic acid, alpha-amino-2-methyl- , InChI=1S/C6H11NO2/c1-3-2-4(3)5(7)6(8)9/h3-5H,2,7H2,1H3,(H,8,9) (INChI), ZWBFDKKDVOKLPP-UHFFFAOYSA-N (InChI Key), InChI=1/C6H11NO2/c1-3-2-4(3)5(7)6(8)9/h3-5H,2,7H2,1H3,(H,8,9)/f/h8H (InChI with fixed H layer), O=C(O)C(N)C1CC1C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018233
title: NMR data for [2-(dimethylamino)-3,6-dihydroimidazo[4',5':4,5]pyrido[2,3-b]indol-4-yl](4-hydroxyphenyl)methanone , methanone, [2-(dimethylamino)-3,6-dihydroimidazo[4',5':4,5]pyrido[2,3-b]indol-4-yl](4-hydroxyphenyl)- , InChI=1S/C21H17N5O2/c1-26(2)21-24-16-15-13-5-3-4-6-14(13)22-20(15)23-18(17(16)25-21)19(28)11-7-9-12(27)10-8-11/h3-10,27H,1-2H3,(H,22,23)(H,24,25) (INChI), OGSOWFWOXWWJSA-UHFFFAOYSA-N (InChI Key), InChI=1/C21H17N5O2/c1-26(2)21-24-16-15-13-5-3-4-6-14(13)22-20(15)23-18(17(16)25-21)19(28)11-7-9-12(27)10-8-11/h3-10,27H,1-2H3,(H,22,23)(H,24,25)/f/h22,25H (InChI with fixed H layer), O=C(c1ccc(O)cc1)c2nc3[nH]c4ccccc4c3c5nc([nH]c25)N(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017730
title: NMR data for 5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-2,3-dihydro-4H-chromen-4-one , 4H-1-benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]- , InChI=1S/C17H16O6/c1-22-14-3-2-9(5-12(14)19)4-10-8-23-15-7-11(18)6-13(20)16(15)17(10)21/h2-3,5-7,10,18-20H,4,8H2,1H3 (INChI), WIBOONWRYQFYQJ-UHFFFAOYSA-N (InChI Key), InChI=1/C17H16O6/c1-22-14-3-2-9(5-12(14)19)4-10-8-23-15-7-11(18)6-13(20)16(15)17(10)21/h2-3,5-7,10,18-20H,4,8H2,1H3 (InChI with fixed H layer), O=C1c2c(O)cc(O)cc2OCC1Cc3ccc(OC)c(O)c3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023495
title: NMR data for 4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one , 2(3H)-naphthalenone, 4,4a,5,6,7,8-hexahydro- , InChI=1S/C10H14O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h7-8H,1-6H2 (INChI), FOCKPZOFYCTNIA-UHFFFAOYSA-N (InChI Key), InChI=1/C10H14O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h7-8H,1-6H2 (InChI with fixed H layer), O=C1C=C2CCCCC2CC1 (SMILES)
DOI: 10.15468/ebvqys
title: Two new species of the green lacewing subgenus Ankylopteryx Brauer, 1864 (s. str.) (Neuroptera, Chrysopidae) from China

description: This dataset contains the digitized treatments in Plazi based on the original journal article Ma, Yunlong, Liu, Xingyue (2021): Two new species of the green lacewing subgenus Ankylopteryx Brauer, 1864 (s. str.) (Neuroptera, Chrysopidae) from China. Zootaxa 4941 (3): 425-433, DOI: https://doi.org/10.11646/zootaxa.4941.3.7
DOI: 10.18716/nmrshiftdb2/10019070
title: NMR data for ethyl 3-diazo-2-oxopropanoate , propanoic acid, 3-diazo-2-oxo-, ethyl ester , InChI=1S/C5H6N2O3/c1-2-10-5(9)4(8)3-7-6/h3H,2H2,1H3 (INChI), JFADAFQNHSDFKQ-UHFFFAOYSA-N (InChI Key), InChI=1/C5H6N2O3/c1-2-10-5(9)4(8)3-7-6/h3H,2H2,1H3 (InChI with fixed H layer), [N-]=[N+]=CC(=O)C(=O)OCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10018881
title: NMR data for 5-[hydroxy(diphenyl)methyl]pyrrolidin-2-one , 2-pyrrolidinone, 5-(hydroxydiphenylmethyl)- , InChI=1S/C17H17NO2/c19-16-12-11-15(18-16)17(20,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,20H,11-12H2,(H,18,19) (INChI), AWMUCQIHYCZDGB-UHFFFAOYSA-N (InChI Key), InChI=1/C17H17NO2/c19-16-12-11-15(18-16)17(20,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,20H,11-12H2,(H,18,19)/f/h18H (InChI with fixed H layer), O=C1NC(CC1)C(O)(c2ccccc2)c3ccccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022506
title: NMR data for (1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)acetic acid , 4,7-methano-2H-isoindole-2-acetic acid, 1,3,3a,4,7,7a-hexahydro-1,3-dioxo- , InChI=1S/C11H11NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h1-2,5-6,8-9H,3-4H2,(H,13,14) (INChI), KXETVEDTUWAYHA-UHFFFAOYSA-N (InChI Key), InChI=1/C11H11NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h1-2,5-6,8-9H,3-4H2,(H,13,14)/f/h13H (InChI with fixed H layer), O=C(O)CN1C(=O)C2C3C=CC(C3)C2C1=O (SMILES)
DOI: 10.18716/nmrshiftdb2/10018691
title: NMR data for N,N'-bis(2,2-dimethylpropyl)-1,3-diphenylpropane-1,3-diamine , 1,3-propanediamine, N,N'-bis(2,2-dimethylpropyl)-1,3-diphenyl- , InChI=1S/C25H38N2/c1-24(2,3)18-26-22(20-13-9-7-10-14-20)17-23(27-19-25(4,5)6)21-15-11-8-12-16-21/h7-16,22-23,26-27H,17-19H2,1-6H3 (INChI), BWDZTTJTIUZFIS-UHFFFAOYSA-N (InChI Key), InChI=1/C25H38N2/c1-24(2,3)18-26-22(20-13-9-7-10-14-20)17-23(27-19-25(4,5)6)21-15-11-8-12-16-21/h7-16,22-23,26-27H,17-19H2,1-6H3 (InChI with fixed H layer), c1ccc(cc1)C(NCC(C)(C)C)CC(NCC(C)(C)C)c2ccccc2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023246
title: NMR data for 4'-phenyl-2',4'-dihydrospiro[indene-2,3'-pyrazol]-1(3H)-one , spiro[2H-indene-2,3'-[3H]pyrazol]-1(3H)-one, 2',4'-dihydro-4'-phenyl- , InChI=1S/C17H14N2O/c20-16-14-9-5-4-8-13(14)10-17(16)15(11-18-19-17)12-6-2-1-3-7-12/h1-9,11,15,19H,10H2 (INChI), NTFZOVMFSUHDGC-UHFFFAOYSA-N (InChI Key), InChI=1/C17H14N2O/c20-16-14-9-5-4-8-13(14)10-17(16)15(11-18-19-17)12-6-2-1-3-7-12/h1-9,11,15,19H,10H2 (InChI with fixed H layer), O=C1c2ccccc2CC31NN=CC3c4ccccc4 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017735
title: NMR data for pimara-7,15-diene-2,3,18-triol , 2,3-phenanthrenediol, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1-(hydroxymethyl)-1,4a,7-trimethyl- , InChI=1S/C20H32O3/c1-5-18(2)9-8-14-13(10-18)6-7-16-19(14,3)11-15(22)17(23)20(16,4)12-21/h5-6,14-17,21-23H,1,7-12H2,2-4H3 (INChI), MFRPASSMPOECIY-UHFFFAOYSA-N (InChI Key), InChI=1/C20H32O3/c1-5-18(2)9-8-14-13(10-18)6-7-16-19(14,3)11-15(22)17(23)20(16,4)12-21/h5-6,14-17,21-23H,1,7-12H2,2-4H3 (InChI with fixed H layer), OCC1(C)C(O)C(O)CC2(C)C3C(=CCC12)CC(C=C)(C)CC3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10023083
title: NMR data for 4,4'-diethyl-3,3',5,5',6,6',7,7'-octahydro-1H,1'H-2,2'-spirobi[s-indacene] , 2,2'(1H,1'H)-spirobi[s-indacene], 4,4'-diethyl-3,3',5,5',6,6',7,7'-octahydro- , InChI=1S/C27H32/c1-3-21-23-9-5-7-17(23)11-19-13-27(15-25(19)21)14-20-12-18-8-6-10-24(18)22(4-2)26(20)16-27/h11-12H,3-10,13-16H2,1-2H3 (INChI), JPZBBHXDGASECO-UHFFFAOYSA-N (InChI Key), InChI=1/C27H32/c1-3-21-23-9-5-7-17(23)11-19-13-27(15-25(19)21)14-20-12-18-8-6-10-24(18)22(4-2)26(20)16-27/h11-12H,3-10,13-16H2,1-2H3 (InChI with fixed H layer), c1c2c(c(c3c1CC4(Cc5cc6c(c(c5C4)CC)CCC6)C3)CC)CCC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022026
title: NMR data for alanylasparaginylglycylisoleucylisoleucine , isoleucine, alanylasparaginylglycylisoleucyl- , InChI=1S/C21H38N6O7/c1-6-10(3)16(20(32)27-17(21(33)34)11(4)7-2)26-15(29)9-24-19(31)13(8-14(23)28)25-18(30)12(5)22/h10-13,16-17H,6-9,22H2,1-5H3,(H2,23,28)(H,24,31)(H,25,30)(H,26,29)(H,27,32)(H,33,34) (INChI), RLJJFHIWDAUKEN-UHFFFAOYSA-N (InChI Key), InChI=1/C21H38N6O7/c1-6-10(3)16(20(32)27-17(21(33)34)11(4)7-2)26-15(29)9-24-19(31)13(8-14(23)28)25-18(30)12(5)22/h10-13,16-17H,6-9,22H2,1-5H3,(H2,23,28)(H,24,31)(H,25,30)(H,26,29)(H,27,32)(H,33,34)/f/h24-27,33H,23H2 (InChI with fixed H layer), O=C(O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(N)C)CC(=O)N)C(C)CC)C(C)CC (SMILES)
DOI: 10.18716/nmrshiftdb2/10021734
title: NMR data for alpha-glutamyltyrosyl-alpha-glutamyltyrosylleucyl-alpha-aspartyltyrosylaspartic acid , aspartic acid, alpha-glutamyltyrosyl-alpha-glutamyltyrosylleucyl-alpha-aspartyltyrosyl- , InChI=1S/C51H64N8O20/c1-25(2)19-34(46(73)58-38(23-42(67)68)50(77)57-37(22-28-7-13-31(62)14-8-28)49(76)59-39(51(78)79)24-43(69)70)55-48(75)36(21-27-5-11-30(61)12-6-27)56-45(72)33(16-18-41(65)66)53-47(74)35(20-26-3-9-29(60)10-4-26)54-44(71)32(52)15-17-40(63)64/h3-14,25,32-39,60-62H,15-24,52H2,1-2H3,(H,53,74)(H,54,71)(H,55,75)(H,56,72)(H,57,77)(H,58,73)(H,59,76)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,78,79) (INChI), NAZRFUBTHCQDFE-UHFFFAOYSA-N (InChI Key), InChI=1/C51H64N8O20/c1-25(2)19-34(46(73)58-38(23-42(67)68)50(77)57-37(22-28-7-13-31(62)14-8-28)49(76)59-39(51(78)79)24-43(69)70)55-48(75)36(21-27-5-11-30(61)12-6-27)56-45(72)33(16-18-41(65)66)53-47(74)35(20-26-3-9-29(60)10-4-26)54-44(71)32(52)15-17-40(63)64/h3-14,25,32-39,60-62H,15-24,52H2,1-2H3,(H,53,74)(H,54,71)(H,55,75)(H,56,72)(H,57,77)(H,58,73)(H,59,76)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,78,79)/f/h53-59,63,65,67,69,78H (InChI with fixed H layer), O=C(O)CCC(N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)O)Cc1ccc(O)cc1)CC(=O)O)CC(C)C)Cc2ccc(O)cc2)CCC(=O)O)Cc3ccc(O)cc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017647
title: NMR data for methyl 4-(acetyloxy)-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate , aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-3-hydroxy-16-methoxy-1-methyl-, methyl ester , InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3 (INChI), CXBGOBGJHGGWIE-UHFFFAOYSA-N (InChI Key), InChI=1/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3 (InChI with fixed H layer), O=C(OC1C(O)(C(=O)OC)C2N(c3cc(OC)ccc3C42CCN5CC=CC1(CC)C54)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019182
title: NMR data for rel-(2R,3aR,4R,5Z,7Z,9S,10R)-9-heptyl-2,10-dihydroxy-6-methyl-2,3,3a,4,9,10-hexahydro-1H-4,10-methanocyclopenta[10]annulen-12-one , 4,10-methano-1H-cyclopentacyclodecen-12-one, 9-heptyl-2,3,3a,4,9,10-hexahydro-2,10-dihydroxy-6-methyl-, (2R,3aR,4R,5Z,7Z,9S,10R)- , InChI=1S/C22H32O3/c1-3-4-5-6-7-8-17-10-9-15(2)11-20-19-13-18(23)12-16(19)14-22(17,25)21(20)24/h9-11,14,17-20,23,25H,3-8,12-13H2,1-2H3/b10-9-,15-11-/t17-,18-,19-,20+,22-/m0/s1 (INChI), VOPMFXTYHLQMQJ-CBKUEHIESA-N (InChI Key), InChI=1/C22H32O3/c1-3-4-5-6-7-8-17-10-9-15(2)11-20-19-13-18(23)12-16(19)14-22(17,25)21(20)24/h9-11,14,17-20,23,25H,3-8,12-13H2,1-2H3/b10-9-,15-11-/t17-,18-,19-,20+,22-/m0/s1 (InChI with fixed H layer), O=C1C2C=C(C=CC(CCCCCCC)C1(O)C=C3CC(O)CC32)C (SMILES), C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])=C([H])C(=C([H])C2([H])C3([H])C([H])([H])C([H])(C([H])([H])C3=C([H])C1(C2=O)O[H])O[H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022714
title: NMR data for 5-(benzyloxy)-2-[({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetyl)amino]-5-oxopentanoic acid (non-preferred name) , glutamic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]glycyl-, 5-(phenylmethyl) ester , InChI=1S/C29H28N2O7/c32-26(31-25(28(34)35)14-15-27(33)37-17-19-8-2-1-3-9-19)16-30-29(36)38-18-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,24-25H,14-18H2,(H,30,36)(H,31,32)(H,34,35) (INChI), YHJJXAFNNCSFQW-UHFFFAOYSA-N (InChI Key), InChI=1/C29H28N2O7/c32-26(31-25(28(34)35)14-15-27(33)37-17-19-8-2-1-3-9-19)16-30-29(36)38-18-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,24-25H,14-18H2,(H,30,36)(H,31,32)(H,34,35)/f/h30-31,34H (InChI with fixed H layer), O=C(OCC1c2ccccc2-c3ccccc31)NCC(=O)NC(C(=O)O)CCC(=O)OCc4ccccc4 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016584
title: NMR data for 3,5,8-trimethylcyclopenta[ef]heptalene , cyclopenta[ef]heptalene, 3,5,8-trimethyl- , InChI=1S/C17H16/c1-11-4-5-14-6-7-16-13(3)8-12(2)10-15(9-11)17(14)16/h4-10H,1-3H3 (INChI), DDZVEBDMBKYJMW-UHFFFAOYSA-N (InChI Key), InChI=1/C17H16/c1-11-4-5-14-6-7-16-13(3)8-12(2)10-15(9-11)17(14)16/h4-10H,1-3H3 (InChI with fixed H layer), c1cc(cc2cc(cc(c3ccc1c23)C)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10022715
title: NMR data for N~2~-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-tritylasparagine , asparagine, N~2~-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-(triphenylmethyl)- , InChI=1S/C38H32N2O5/c41-35(40-38(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28)24-34(36(42)43)39-37(44)45-25-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33/h1-23,33-34H,24-25H2,(H,39,44)(H,40,41)(H,42,43) (INChI), KJYAFJQCGPUXJY-UHFFFAOYSA-N (InChI Key), InChI=1/C38H32N2O5/c41-35(40-38(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28)24-34(36(42)43)39-37(44)45-25-33-31-22-12-10-20-29(31)30-21-11-13-23-32(30)33/h1-23,33-34H,24-25H2,(H,39,44)(H,40,41)(H,42,43)/f/h39-40,42H (InChI with fixed H layer), O=C(OCC1c2ccccc2-c3ccccc31)NC(C(=O)O)CC(=O)NC(c4ccccc4)(c5ccccc5)c6ccccc6 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018007
title: NMR data for 9,10-dimethoxy-11b-vinyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinoline , 2H-benzo[a]quinolizine, 11b-ethenyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy- , InChI=1S/C17H23NO2/c1-4-17-8-5-6-9-18(17)10-7-13-11-15(19-2)16(20-3)12-14(13)17/h4,11-12H,1,5-10H2,2-3H3 (INChI), ODRWADJYHOBTMI-UHFFFAOYSA-N (InChI Key), InChI=1/C17H23NO2/c1-4-17-8-5-6-9-18(17)10-7-13-11-15(19-2)16(20-3)12-14(13)17/h4,11-12H,1,5-10H2,2-3H3 (InChI with fixed H layer), O(c1cc2c(cc1OC)C3(C=C)N(CC2)CCCC3)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018217
title: NMR data for 3-(1H-imidazol-4-ylmethyl)-6-[(5-methyl-2-thienyl)methyl]piperazine-2,5-dione , 2,5-piperazinedione, 3-(1H-imidazol-4-ylmethyl)-6-[(5-methyl-2-thienyl)methyl]- , InChI=1S/C14H16N4O2S/c1-8-2-3-10(21-8)5-12-14(20)17-11(13(19)18-12)4-9-6-15-7-16-9/h2-3,6-7,11-12H,4-5H2,1H3,(H,15,16)(H,17,20)(H,18,19) (INChI), LNMOSITXHNZAEM-UHFFFAOYSA-N (InChI Key), InChI=1/C14H16N4O2S/c1-8-2-3-10(21-8)5-12-14(20)17-11(13(19)18-12)4-9-6-15-7-16-9/h2-3,6-7,11-12H,4-5H2,1H3,(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(cc3)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019062
title: NMR data for 1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline , isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy- , InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3 (INChI), YXWQTVWJNHKSCC-UHFFFAOYSA-N (InChI Key), InChI=1/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3 (InChI with fixed H layer), O(c1ccc(cc1OC)CC2NCCc3cc(OC)c(OC)cc32)C (SMILES)
DOI: 10.6084/m9.figshare.13682653
title: Genetic Distance and Occupancy Datasets for Hubbell et al. 2021. "Landscapes are not spatially discreet: Connectivity's influence on two stream fishes in a dendritic river system".

description: Detection, genetic distance, and covariate data for both study species.
DOI: 10.6084/m9.figshare.13682653.v3
title: Genetic Distance and Occupancy Datasets for Hubbell et al. 2021. "Landscapes are not spatially discreet: Connectivity's influence on two stream fishes in a dendritic river system".

description: Detection, genetic distance, and covariate data for both study species.
DOI: 10.18716/nmrshiftdb2/10021862
title: NMR data for 3a-ethyl-2,3,3a,4,5,7-hexahydroindolizino[8,1-ef][1]benzazonine-1,6-dione , indolizino[8,1-ef][1]benzazonine-1,6-dione, 3a-ethyl-2,3,3a,4,5,7-hexahydro- , InChI=1S/C19H20N2O2/c1-2-19-10-7-16(22)20-15-6-4-3-5-13(15)14-9-12-21(18(14)19)17(23)8-11-19/h3-6,9,12H,2,7-8,10-11H2,1H3,(H,20,22) (INChI), TXWKUWXSHGUINF-UHFFFAOYSA-N (InChI Key), InChI=1/C19H20N2O2/c1-2-19-10-7-16(22)20-15-6-4-3-5-13(15)14-9-12-21(18(14)19)17(23)8-11-19/h3-6,9,12H,2,7-8,10-11H2,1H3,(H,20,22)/f/h20H (InChI with fixed H layer), O=C1Nc2ccccc2-c3ccn4C(=O)CCC(c34)(CC)CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017884
title: NMR data for 1-(2-furyl)-3-phenylhexane-1,5-dione , 1,5-hexanedione, 1-(2-furanyl)-3-phenyl- , InChI=1S/C16H16O3/c1-12(17)10-14(13-6-3-2-4-7-13)11-15(18)16-8-5-9-19-16/h2-9,14H,10-11H2,1H3 (INChI), ITMRUVAQTQNGLX-UHFFFAOYSA-N (InChI Key), InChI=1/C16H16O3/c1-12(17)10-14(13-6-3-2-4-7-13)11-15(18)16-8-5-9-19-16/h2-9,14H,10-11H2,1H3 (InChI with fixed H layer), O=C(c1occc1)CC(c2ccccc2)CC(=O)C (SMILES)
DOI: 10.6084/m9.figshare.13682653.v2
title: Occupancy & Genetic Distance Data for Hubbell et al. 2021. "Connectivity modifies landscape gradients' effects on two headwater fishes in a dendritic river system.

description: Detection, genetic distance, and covariate data for both study species.
DOI: 10.18716/nmrshiftdb2/10021772
title: NMR data for methyl 2-(4-isobutyl-3-nitrophenyl)propanoate , benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-3-nitro-, methyl ester , InChI=1S/C14H19NO4/c1-9(2)7-12-6-5-11(8-13(12)15(17)18)10(3)14(16)19-4/h5-6,8-10H,7H2,1-4H3 (INChI), HKMCQJLNDXCKEO-UHFFFAOYSA-N (InChI Key), InChI=1/C14H19NO4/c1-9(2)7-12-6-5-11(8-13(12)15(17)18)10(3)14(16)19-4/h5-6,8-10H,7H2,1-4H3 (InChI with fixed H layer), O=C(OC)C(c1ccc(c(c1)[N+](=O)[O-])CC(C)C)C (SMILES)