cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.18716/nmrshiftdb2/10019239
title: NMR data for 7a-methyltetrahydropyrrolo[2,1-b][1,3]oxazol-5(6H)-one , pyrrolo[2,1-b]oxazol-5(6H)-one, tetrahydro-7a-methyl- , InChI=1S/C7H11NO2/c1-7-3-2-6(9)8(7)4-5-10-7/h2-5H2,1H3 (INChI), SPSXZGPROALKAP-UHFFFAOYSA-N (InChI Key), InChI=1/C7H11NO2/c1-7-3-2-6(9)8(7)4-5-10-7/h2-5H2,1H3 (InChI with fixed H layer), O=C1N2CCOC2(C)CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10019324
title: NMR data for 6-chloro-9-methoxy-1,10-phenanthrolin-5-ol , 1,10-phenanthrolin-5-ol, 6-chloro-9-methoxy- , InChI=1S/C13H9ClN2O2/c1-18-9-5-4-7-10(14)13(17)8-3-2-6-15-11(8)12(7)16-9/h2-6,17H,1H3 (INChI), AJGXASWSFIBWLD-UHFFFAOYSA-N (InChI Key), InChI=1/C13H9ClN2O2/c1-18-9-5-4-7-10(14)13(17)8-3-2-6-15-11(8)12(7)16-9/h2-6,17H,1H3 (InChI with fixed H layer), Clc1c(O)c2cccnc2c3nc(OC)ccc13 (SMILES)
DOI: 10.18716/nmrshiftdb2/10016352
title: NMR data for (5Z,13E)-9,11,15-trihydroxyprosta-5,13-dien-1-oic acid , prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-, (5Z,13E)- , InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+ (INChI), PXGPLTODNUVGFL-ZQDYKODVSA-N (InChI Key), InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/f/h24H (InChI with fixed H layer), O=C(O)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCCCC (SMILES), C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])=C([H])C1([H])C([H])(C([H])([H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H])C([H])(C([H])([H])C1([H])O[H])O[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019396
title: NMR data for 3-(4-bromobenzoyl)-9-methyl-3,4-dihydro-2H,5H-pyrano[3,2-c]chromen-5-one , 2H,5H-pyrano[3,2-c][1]benzopyran-5-one, 3-(4-bromobenzoyl)-3,4-dihydro-9-methyl- , InChI=1S/C20H15BrO4/c1-11-2-7-17-15(8-11)19-16(20(23)25-17)9-13(10-24-19)18(22)12-3-5-14(21)6-4-12/h2-8,13H,9-10H2,1H3 (INChI), MQEPNAIDDHRMJG-UHFFFAOYSA-N (InChI Key), InChI=1/C20H15BrO4/c1-11-2-7-17-15(8-11)19-16(20(23)25-17)9-13(10-24-19)18(22)12-3-5-14(21)6-4-12/h2-8,13H,9-10H2,1H3 (InChI with fixed H layer), O=C1Oc2ccc(cc2C=3OCC(C(=O)c4ccc(Br)cc4)CC13)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017654
title: NMR data for methyl (16alpha,17alpha)-17-methoxyyohimban-16-carboxylate , yohimban-16-carboxylic acid, 17-methoxy-, methyl ester, (16alpha,17alpha)- , InChI=1S/C22H28N2O3/c1-26-19-8-7-13-12-24-10-9-15-14-5-3-4-6-17(14)23-21(15)18(24)11-16(13)20(19)22(25)27-2/h3-6,13,16,18-20,23H,7-12H2,1-2H3/t13?,16?,18?,19-,20+/m0/s1 (INChI), OSHUAWJIVOSKAB-DXVJNLKCSA-N (InChI Key), InChI=1/C22H28N2O3/c1-26-19-8-7-13-12-24-10-9-15-14-5-3-4-6-17(14)23-21(15)18(24)11-16(13)20(19)22(25)27-2/h3-6,13,16,18-20,23H,7-12H2,1-2H3/t13?,16?,18?,19-,20+/m0/s1 (InChI with fixed H layer), O=C(OC)C1C(OC)CCC2CN3CCc4c5ccccc5[nH]c4C3CC12 (SMILES), C([H])([H])([H])OC1([H])C([H])([H])C([H])([H])C2([H])C([H])([H])N3C([H])([H])C([H])([H])C4=C(C3([H])C([H])([H])C2([H])C1([H])C(=O)OC([H])([H])[H])N([H])C5=C4C([H])=C([H])C([H])=C5[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022128
title: NMR data for 1,3,4-tri-O-acetyl-2,6-anhydro-5-deoxyhex-5-enitol , hex-5-enitol, 2,6-anhydro-5-deoxy-, triacetate , InChI=1S/C12H16O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h4-5,10-12H,6H2,1-3H3 (INChI), LLPWGHLVUPBSLP-UHFFFAOYSA-N (InChI Key), InChI=1/C12H16O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h4-5,10-12H,6H2,1-3H3 (InChI with fixed H layer), O=C(OCC1OC=CC(OC(=O)C)C1OC(=O)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018129
title: NMR data for 1-(3,5-di-O-acetyl-2-S-methyl-2-thiopentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione , 2,4(1H,3H)-pyrimidinedione, 1-(3,5-di-O-acetyl-2-S-methyl-2-thiopentofuranosyl)-5-methyl- , InChI=1S/C15H20N2O7S/c1-7-5-17(15(21)16-13(7)20)14-12(25-4)11(23-9(3)19)10(24-14)6-22-8(2)18/h5,10-12,14H,6H2,1-4H3,(H,16,20,21) (INChI), UFALTGLYOFXJCY-UHFFFAOYSA-N (InChI Key), InChI=1/C15H20N2O7S/c1-7-5-17(15(21)16-13(7)20)14-12(25-4)11(23-9(3)19)10(24-14)6-22-8(2)18/h5,10-12,14H,6H2,1-4H3,(H,16,20,21)/f/h16H (InChI with fixed H layer), O=C(OCC1OC(N2C=C(C(=O)NC2=O)C)C(SC)C1OC(=O)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018528
title: NMR data for (2E)-3-(5-vinylcyclopent-2-en-1-yl)prop-2-en-1-ol , 2-propen-1-ol, 3-(5-ethenyl-2-cyclopenten-1-yl)-, (2E)- , InChI=1S/C10H14O/c1-2-9-5-3-6-10(9)7-4-8-11/h2-4,6-7,9-11H,1,5,8H2/b7-4+ (INChI), ZSLPYANWQSSYAU-QPJJXVBHSA-N (InChI Key), InChI=1/C10H14O/c1-2-9-5-3-6-10(9)7-4-8-11/h2-4,6-7,9-11H,1,5,8H2/b7-4+ (InChI with fixed H layer), OCC=CC1C=CCC1C=C (SMILES), C([H])([H])=C([H])C1([H])C([H])([H])C([H])=C([H])C1([H])C([H])=C([H])C([H])([H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017048
title: NMR data for N-[(1E)-ethylidene]-2-methylpropan-2-amine , 2-propanamine, N-[(1E)-ethylidene]-2-methyl- , InChI=1S/C6H13N/c1-5-7-6(2,3)4/h5H,1-4H3/b7-5+ (INChI), RPVBCVQKDPOMII-FNORWQNLSA-N (InChI Key), InChI=1/C6H13N/c1-5-7-6(2,3)4/h5H,1-4H3/b7-5+ (InChI with fixed H layer), N(=CC)C(C)(C)C (SMILES), C([H])([H])([H])C([H])=NC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10019218
title: NMR data for phenazine-1,6-diol , 1,6-phenazinediol , InChI=1S/C12H8N2O2/c15-9-5-1-3-7-11(9)14-8-4-2-6-10(16)12(8)13-7/h1-6,15-16H (INChI), JOXNFMAXWAPITK-UHFFFAOYSA-N (InChI Key), InChI=1/C12H8N2O2/c15-9-5-1-3-7-11(9)14-8-4-2-6-10(16)12(8)13-7/h1-6,15-16H (InChI with fixed H layer), Oc1cccc2nc3c(O)cccc3nc12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10021827
title: NMR data for (5E,12E,18E,25E)-9,22-di-tert-butyl-11,7:24,20-di(metheno)dibenzo[a,l][22]annulene , 11,7:24,20-dimethenodibenzo[a,l]cyclodocosene, 9,22-bis(1,1-dimethylethyl)-, (5E,12E,18E,25E)- , InChI=1S/C40H40/c1-39(2,3)37-25-29-15-19-33-11-7-9-13-35(33)21-17-31-24-32(28-38(27-31)40(4,5)6)18-22-36-14-10-8-12-34(36)20-16-30(23-29)26-37/h7-28H,1-6H3/b19-15+,20-16+,21-17+,22-18+ (INChI), LSMDXWQALZDOCQ-INFGCDKVSA-N (InChI Key), InChI=1/C40H40/c1-39(2,3)37-25-29-15-19-33-11-7-9-13-35(33)21-17-31-24-32(28-38(27-31)40(4,5)6)18-22-36-14-10-8-12-34(36)20-16-30(23-29)26-37/h7-28H,1-6H3/b19-15+,20-16+,21-17+,22-18+ (InChI with fixed H layer), c1ccc2ccc3cc(ccc4ccccc4ccc5cc(ccc2c1)cc(c5)C(C)(C)C)cc(c3)C(C)(C)C (SMILES), C([H])([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1=C([H])C2=C([H])C(=C1[H])C([H])=C([H])C3=C(C([H])=C([H])C([H])=C3[H])C([H])=C([H])C4=C([H])C(=C([H])C(=C4[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C([H])C5=C(C([H])=C([H])C([H])=C5[H])C([H])=C2[H] (chiral SMILES)
DOI: 10.6084/m9.figshare.14346515
title: LJ River data

description: These file folders include the original Excel data and GIS files for all the tables and figures of the paper entitled “River network ecological laws: A new perspective on the research of hydrology and ecology”.
DOI: 10.18716/nmrshiftdb2/10023247
title: NMR data for 4'-phenyl-4',5'-dihydrospiro[indene-2,3'-pyrazol]-1(3H)-one , spiro[2H-indene-2,3'-[3H]pyrazol]-1(3H)-one, 4',5'-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/h1-9,15H,10-11H2 (INChI), CGOZMAUXLLFESV-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/h1-9,15H,10-11H2 (InChI with fixed H layer), O=C1c2ccccc2CC31N=NCC3c4ccccc4 (SMILES)
DOI: 10.6084/m9.figshare.14346515.v1
title: LJ River data

description: These file folders include the original Excel data and GIS files for all the tables and figures of the paper entitled “River network ecological laws: A new perspective on the research of hydrology and ecology”.
DOI: 10.18716/nmrshiftdb2/10018118
title: NMR data for 6-anilino-4-oxo-2-(2-thienyl)-3,4-dihydro-2H-thiopyran-5-carbaldehyde , 2H-thiopyran-5-carboxaldehyde, 3,4-dihydro-4-oxo-6-(phenylamino)-2-(2-thienyl)- , InChI=1S/C16H13NO2S2/c18-10-12-13(19)9-15(14-7-4-8-20-14)21-16(12)17-11-5-2-1-3-6-11/h1-8,10,15,17H,9H2 (INChI), GYTXFOAZVKFMQX-UHFFFAOYSA-N (InChI Key), InChI=1/C16H13NO2S2/c18-10-12-13(19)9-15(14-7-4-8-20-14)21-16(12)17-11-5-2-1-3-6-11/h1-8,10,15,17H,9H2 (InChI with fixed H layer), O=CC=1C(=O)CC(SC1Nc2ccccc2)c3sccc3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017081
title: NMR data for isopropyllithium , lithium, (1-methylethyl)- , InChI=1S/C3H7.Li/c1-3-2;/h3H,1-2H3; (INChI), HDSLTIHESBGENB-UHFFFAOYSA-N (InChI Key), InChI=1/C3H7.Li/c1-3-2;/h3H,1-2H3; (InChI with fixed H layer), [Li]C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018611
title: NMR data for 1-[(2E)-4-bromo-3-methylbut-2-en-1-yl]-3-(2-hydroxy-3-methylbut-3-en-1-yl)-6,7-dimethoxyquinazoline-2,4(1H,3H)-dione , 2,4(1H,3H)-quinazolinedione, 1-[(2E)-4-bromo-3-methyl-2-butenyl]-3-(2-hydroxy-3-methyl-3-butenyl)-6,7-dimethoxy- , InChI=1S/C20H25BrN2O5/c1-12(2)16(24)11-23-19(25)14-8-17(27-4)18(28-5)9-15(14)22(20(23)26)7-6-13(3)10-21/h6,8-9,16,24H,1,7,10-11H2,2-5H3/b13-6+ (INChI), GNKBARVSHUVYKV-AWNIVKPZSA-N (InChI Key), InChI=1/C20H25BrN2O5/c1-12(2)16(24)11-23-19(25)14-8-17(27-4)18(28-5)9-15(14)22(20(23)26)7-6-13(3)10-21/h6,8-9,16,24H,1,7,10-11H2,2-5H3/b13-6+ (InChI with fixed H layer), O=C1c2cc(OC)c(OC)cc2N(C(=O)N1CC(O)C(=C)C)CC=C(C)CBr (SMILES), C([H])([H])=C(C([H])([H])[H])C([H])(C([H])([H])N1C(=O)C2=C(C([H])=C(C(=C2[H])OC([H])([H])[H])OC([H])([H])[H])N(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])Br)C1=O)O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10022465
title: NMR data for {2-[(2-ethylhexyl)oxy]-4-formylphenyl}acetonitrile , benzeneacetonitrile, 2-[(2-ethylhexyl)oxy]-4-formyl- , InChI=1S/C17H23NO2/c1-3-5-6-14(4-2)13-20-17-11-15(12-19)7-8-16(17)9-10-18/h7-8,11-12,14H,3-6,9,13H2,1-2H3 (INChI), FGFRGULGGZZLLD-UHFFFAOYSA-N (InChI Key), InChI=1/C17H23NO2/c1-3-5-6-14(4-2)13-20-17-11-15(12-19)7-8-16(17)9-10-18/h7-8,11-12,14H,3-6,9,13H2,1-2H3 (InChI with fixed H layer), N#CCc1ccc(C=O)cc1OCC(CC)CCCC (SMILES)
DOI: 10.18716/nmrshiftdb2/10022848
title: NMR data for ethyl (4-methyl-2-phenyl-1,3-oxazol-5(4H)-ylidene)acetate , acetic acid, (4-methyl-2-phenyl-5(4H)-oxazolylidene)-, ethyl ester , InChI=1S/C14H15NO3/c1-3-17-13(16)9-12-10(2)15-14(18-12)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3/b12-9- (INChI), IIIPDOZUZUBRQH-XFXZXTDPSA-N (InChI Key), InChI=1/C14H15NO3/c1-3-17-13(16)9-12-10(2)15-14(18-12)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3/b12-9- (InChI with fixed H layer), O=C(OCC)C=C1OC(=NC1C)c2ccccc2 (SMILES), C([H])([H])([H])C([H])([H])OC(=O)C([H])=C1C([H])(C([H])([H])[H])N=C(C2=C([H])C([H])=C([H])C([H])=C2[H])O1 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10017090
title: NMR data for 2-bromocyclopentanol , cyclopentanol, 2-bromo- , InChI=1S/C5H9BrO/c6-4-2-1-3-5(4)7/h4-5,7H,1-3H2 (INChI), BQVWZYQFAVLQKE-UHFFFAOYSA-N (InChI Key), InChI=1/C5H9BrO/c6-4-2-1-3-5(4)7/h4-5,7H,1-3H2 (InChI with fixed H layer), BrC1CCCC1O (SMILES)
DOI: 10.18716/nmrshiftdb2/10017683
title: NMR data for 7-methoxy-2,3-didehydrocrinan-1-ol , 1H,6H-5,11b-ethano[1,3]dioxolo[4,5-j]phenanthridin-1-ol, 4,4a-dihydro-7-methoxy- , InChI=1S/C17H19NO4/c1-20-15-10-8-18-6-5-17(13(18)3-2-4-14(17)19)11(10)7-12-16(15)22-9-21-12/h2,4,7,13-14,19H,3,5-6,8-9H2,1H3 (INChI), XJJVWAWKCIATTE-UHFFFAOYSA-N (InChI Key), InChI=1/C17H19NO4/c1-20-15-10-8-18-6-5-17(13(18)3-2-4-14(17)19)11(10)7-12-16(15)22-9-21-12/h2,4,7,13-14,19H,3,5-6,8-9H2,1H3 (InChI with fixed H layer), OC1C=CCC2N3Cc4c(OC)c5OCOc5cc4C12CC3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018946
title: NMR data for rel-(1R,4S)-4,4a-dihydro-1H-1,4-epoxyxanthene , 1,4-epoxy-1H-xanthene, 4,4a-dihydro-, (1R,4S)- , InChI=1S/C13H10O2/c1-2-4-10-8(3-1)7-9-11-5-6-12(14-11)13(9)15-10/h1-7,11-13H/t11-,12+,13?/m1/s1 (INChI), QPRVJGCEERIBLV-OJRHAOMCSA-N (InChI Key), InChI=1/C13H10O2/c1-2-4-10-8(3-1)7-9-11-5-6-12(14-11)13(9)15-10/h1-7,11-13H/t11-,12+,13?/m1/s1 (InChI with fixed H layer), O1c2ccccc2C=C3C4OC(C=C4)C13 (SMILES), C1([H])=C([H])C2=C(C([H])=C1[H])OC3([H])C(=C2[H])C4([H])C([H])=C([H])C3([H])O4 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018976
title: NMR data for rel-(1aR,4E,9S,10aR,13aS,14aR)-1a,5,9-trimethyl-13-methylene-2,3,6,7,8,9,13,13a,14,14a-decahydrooxireno[4,5]cyclotetradeca[1,2-b]furan-10,12(1aH,10aH)-dione , oxireno[4,5]cyclotetradeca[1,2-b]furan-10,12(1aH,10aH)-dione, 2,3,6,7,8,9,13,13a,14,14a-decahydro-1a,5,9-trimethyl-13-methylene-, (1aR,4E,9S,10aR,13aS,14aR)- , InChI=1S/C20H28O4/c1-12-7-5-9-13(2)17(21)18-15(14(3)19(22)23-18)11-16-20(4,24-16)10-6-8-12/h8,13,15-16,18H,3,5-7,9-11H2,1-2,4H3/b12-8+/t13-,15-,16+,18+,20+/m0/s1 (INChI), FGMVUGQMSRSYDL-NYOXVKLFSA-N (InChI Key), InChI=1/C20H28O4/c1-12-7-5-9-13(2)17(21)18-15(14(3)19(22)23-18)11-16-20(4,24-16)10-6-8-12/h8,13,15-16,18H,3,5-7,9-11H2,1-2,4H3/b12-8+/t13-,15-,16+,18+,20+/m0/s1 (InChI with fixed H layer), O=C1OC2C(=O)C(C)CCCC(=CCCC3(OC3CC2C1=C)C)C (SMILES), C([H])([H])([H])C1=C([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])(C([H])([H])C3([H])C(=C([H])[H])C(=O)OC3([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])O2 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10018568
title: NMR data for dimethyl(phenyl)(2,3,4-tri-tert-butyltricyclo[1.1.0.0~2,4~]but-1-yl)silane , silane, dimethylphenyl[2,3,4-tris(1,1-dimethylethyl)tricyclo[1.1.0.0~2,4~]but-1-yl]- , InChI=1S/C24H38Si/c1-18(2,3)21-22(19(4,5)6)23(21,20(7,8)9)24(21,22)25(10,11)17-15-13-12-14-16-17/h12-16H,1-11H3 (INChI), GRCZHGWQWKKMQO-UHFFFAOYSA-N (InChI Key), InChI=1/C24H38Si/c1-18(2,3)21-22(19(4,5)6)23(21,20(7,8)9)24(21,22)25(10,11)17-15-13-12-14-16-17/h12-16H,1-11H3 (InChI with fixed H layer), c1ccc(cc1)[Si](C)(C)C23C4(C(C)(C)C)C3(C(C)(C)C)C42C(C)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018885
title: NMR data for 2-(methylamino)hexanedioic acid , hexanedioic acid, 2-(methylamino)- , InChI=1S/C7H13NO4/c1-8-5(7(11)12)3-2-4-6(9)10/h5,8H,2-4H2,1H3,(H,9,10)(H,11,12) (INChI), WFAJUCNUFIIUDH-UHFFFAOYSA-N (InChI Key), InChI=1/C7H13NO4/c1-8-5(7(11)12)3-2-4-6(9)10/h5,8H,2-4H2,1H3,(H,9,10)(H,11,12)/f/h9,11H (InChI with fixed H layer), O=C(O)CCCC(NC)C(=O)O (SMILES)
DOI: 10.18716/nmrshiftdb2/10021851
title: NMR data for 2-{6-[4-(benzyloxy)phenyl]-6-hydroxy-5-[(4-isopropyl-2-oxo-1,3-oxazolidin-3-yl)carbonyl]hexyl}-1H-isoindole-1,3(2H)-dione , 2-oxazolidinone, 3-[6-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-2-[hydroxy[4-(phenylmethoxy)phenyl]methyl]-1-oxohexyl]-4-(1-methylethyl)- , InChI=1S/C34H36N2O7/c1-22(2)29-21-43-34(41)36(29)33(40)28(14-8-9-19-35-31(38)26-12-6-7-13-27(26)32(35)39)30(37)24-15-17-25(18-16-24)42-20-23-10-4-3-5-11-23/h3-7,10-13,15-18,22,28-30,37H,8-9,14,19-21H2,1-2H3 (INChI), GSHJCOLRVYWANG-UHFFFAOYSA-N (InChI Key), InChI=1/C34H36N2O7/c1-22(2)29-21-43-34(41)36(29)33(40)28(14-8-9-19-35-31(38)26-12-6-7-13-27(26)32(35)39)30(37)24-15-17-25(18-16-24)42-20-23-10-4-3-5-11-23/h3-7,10-13,15-18,22,28-30,37H,8-9,14,19-21H2,1-2H3 (InChI with fixed H layer), O=C1OCC(N1C(=O)C(CCCCN2C(=O)c3ccccc3C2=O)C(O)c4ccc(OCc5ccccc5)cc4)C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021975
title: NMR data for 1,1'-butane-1,4-diylbis[2-(4-nitrophenyl)hexahydropyrimidine] , pyrimidine, 1,1'-(1,4-butanediyl)bis[hexahydro-2-(4-nitrophenyl)- , InChI=1S/C24H32N6O4/c31-29(32)21-9-5-19(6-10-21)23-25-13-3-17-27(23)15-1-2-16-28-18-4-14-26-24(28)20-7-11-22(12-8-20)30(33)34/h5-12,23-26H,1-4,13-18H2 (INChI), FZPKGYAHJKSXAC-UHFFFAOYSA-N (InChI Key), InChI=1/C24H32N6O4/c31-29(32)21-9-5-19(6-10-21)23-25-13-3-17-27(23)15-1-2-16-28-18-4-14-26-24(28)20-7-11-22(12-8-20)30(33)34/h5-12,23-26H,1-4,13-18H2 (InChI with fixed H layer), O=[N+]([O-])c1ccc(cc1)C2NCCCN2CCCCN3CCCNC3c4ccc(cc4)[N+](=O)[O-] (SMILES)
DOI: 10.18716/nmrshiftdb2/10018474
title: NMR data for 1-(4,4,7-trimethylhexahydro-4H-1,3-benzoxathiin-2-yl)ethanol , 4H-1,3-benzoxathiin-2-methanol, hexahydro-alpha,4,4,7-tetramethyl- , InChI=1S/C13H24O2S/c1-8-5-6-10-11(7-8)15-12(9(2)14)16-13(10,3)4/h8-12,14H,5-7H2,1-4H3 (INChI), DUZHYHCKVABWEJ-UHFFFAOYSA-N (InChI Key), InChI=1/C13H24O2S/c1-8-5-6-10-11(7-8)15-12(9(2)14)16-13(10,3)4/h8-12,14H,5-7H2,1-4H3 (InChI with fixed H layer), OC(C)C1OC2CC(C)CCC2C(S1)(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10021832
title: NMR data for ethyl 4-isopropyl-2-oxopyrrolidine-3-carboxylate , 3-pyrrolidinecarboxylic acid, 4-(1-methylethyl)-2-oxo-, ethyl ester , InChI=1S/C10H17NO3/c1-4-14-10(13)8-7(6(2)3)5-11-9(8)12/h6-8H,4-5H2,1-3H3,(H,11,12) (INChI), NYTXSHQLUKIAEA-UHFFFAOYSA-N (InChI Key), InChI=1/C10H17NO3/c1-4-14-10(13)8-7(6(2)3)5-11-9(8)12/h6-8H,4-5H2,1-3H3,(H,11,12)/f/h11H (InChI with fixed H layer), O=C(OCC)C1C(=O)NCC1C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10023079
title: NMR data for methyl 3-oxo-1,2,3,6,7,8-hexahydro-as-indacene-2-carboxylate , as-indacene-2-carboxylic acid, 1,2,3,6,7,8-hexahydro-3-oxo-, methyl ester , InChI=1S/C14H14O3/c1-17-14(16)12-7-11-9-4-2-3-8(9)5-6-10(11)13(12)15/h5-6,12H,2-4,7H2,1H3 (INChI), QYGGBSVAYHCCLS-UHFFFAOYSA-N (InChI Key), InChI=1/C14H14O3/c1-17-14(16)12-7-11-9-4-2-3-8(9)5-6-10(11)13(12)15/h5-6,12H,2-4,7H2,1H3 (InChI with fixed H layer), O=C(OC)C1C(=O)c2ccc3c(c2C1)CCC3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018155
title: NMR data for 5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl 2-hydroxy-6-methylbenzoate , benzoic acid, 2-hydroxy-6-methyl-, 5,6-dihydroxy-3-(hydroxymethyl)-2-oxo-3-cyclohexen-1-yl ester , InChI=1S/C15H16O7/c1-7-3-2-4-9(17)11(7)15(21)22-14-12(19)8(6-16)5-10(18)13(14)20/h2-5,10,13-14,16-18,20H,6H2,1H3 (INChI), ZJIDZZXKQOJXMR-UHFFFAOYSA-N (InChI Key), InChI=1/C15H16O7/c1-7-3-2-4-9(17)11(7)15(21)22-14-12(19)8(6-16)5-10(18)13(14)20/h2-5,10,13-14,16-18,20H,6H2,1H3 (InChI with fixed H layer), O=C(OC1C(=O)C(=CC(O)C1O)CO)c2c(O)cccc2C (SMILES)
DOI: 10.18716/nmrshiftdb2/10019045
title: NMR data for 2-azabicyclo[3.2.0]hept-6-ene , 2-azabicyclo[3.2.0]hept-6-ene , InChI=1S/C6H9N/c1-2-6-5(1)3-4-7-6/h1-2,5-7H,3-4H2 (INChI), SMUKNIYCTSOICZ-UHFFFAOYSA-N (InChI Key), InChI=1/C6H9N/c1-2-6-5(1)3-4-7-6/h1-2,5-7H,3-4H2 (InChI with fixed H layer), C1=CC2CCNC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018490
title: NMR data for N-[1,4-diacetyl-5-(2-thienyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]acetamide , acetamide, N-[1,4-diacetyl-4,5-dihydro-5-(2-thienyl)-1H-1,2,4-triazol-3-yl]- , InChI=1S/C12H14N4O3S/c1-7(17)13-12-14-16(9(3)19)11(15(12)8(2)18)10-5-4-6-20-10/h4-6,11H,1-3H3,(H,13,14,17) (INChI), GJBNTCYKHKQOBA-UHFFFAOYSA-N (InChI Key), InChI=1/C12H14N4O3S/c1-7(17)13-12-14-16(9(3)19)11(15(12)8(2)18)10-5-4-6-20-10/h4-6,11H,1-3H3,(H,13,14,17)/f/h13H (InChI with fixed H layer), O=C(NC1=NN(C(=O)C)C(c2sccc2)N1C(=O)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018204
title: NMR data for ethyl 1-isopropyl-5-methoxy-2-oxo-1,2-dihydropyrrolo[4,3,2-ij]isoquinoline-7-carboxylate , pyrrolo[4,3,2-ij]isoquinoline-7-carboxylic acid, 1,2-dihydro-5-methoxy-1-(1-methylethyl)-2-oxo-, ethyl ester , InChI=1S/C17H18N2O4/c1-5-23-17(21)12-8-11-13(22-4)7-6-10-14(11)15(18-12)19(9(2)3)16(10)20/h6-9H,5H2,1-4H3 (INChI), RGWHOMRLTAZRQB-UHFFFAOYSA-N (InChI Key), InChI=1/C17H18N2O4/c1-5-23-17(21)12-8-11-13(22-4)7-6-10-14(11)15(18-12)19(9(2)3)16(10)20/h6-9H,5H2,1-4H3 (InChI with fixed H layer), O=C(OCC)c1nc2c3c(ccc(OC)c3c1)C(=O)N2C(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018555
title: NMR data for 11,13-dihydroxy-4-methyl-5,6,8,9-tetrahydro-2H-3-benzoxacyclododecine-2,7,10(1H,4H)-trione , 2H-3-benzoxacyclododecin-2,7,10(1H,4H)-trione, 5,6,8,9-tetrahydro-11,13-dihydroxy-4-methyl- , InChI=1S/C16H18O6/c1-9-2-3-11(17)4-5-13(19)16-10(7-15(21)22-9)6-12(18)8-14(16)20/h6,8-9,18,20H,2-5,7H2,1H3 (INChI), MFGVWPFVDDUSLL-UHFFFAOYSA-N (InChI Key), InChI=1/C16H18O6/c1-9-2-3-11(17)4-5-13(19)16-10(7-15(21)22-9)6-12(18)8-14(16)20/h6,8-9,18,20H,2-5,7H2,1H3 (InChI with fixed H layer), O=C1OC(C)CCC(=O)CCC(=O)c2c(O)cc(O)cc2C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10022931
title: NMR data for methyl 17-hydroxyyohimban-16-carboxylate , yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester , InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3 (INChI), BLGXFZZNTVWLAY-UHFFFAOYSA-N (InChI Key), InChI=1/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3 (InChI with fixed H layer), O=C(OC)C1C(O)CCC2CN3CCc4c5ccccc5[nH]c4C3CC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017929
title: NMR data for methyl (4Z)-2,6-bis[(tert-butoxycarbonyl)amino]-4-fluoro-7-hydroxyhept-4-enoate , 4-heptenoic acid, 2,6-bis[[(1,1-dimethylethoxy)carbonyl]amino]-4-fluoro-7-hydroxy-, methyl ester, (4Z)- , InChI=1S/C18H31FN2O7/c1-17(2,3)27-15(24)20-12(10-22)8-11(19)9-13(14(23)26-7)21-16(25)28-18(4,5)6/h8,12-13,22H,9-10H2,1-7H3,(H,20,24)(H,21,25)/b11-8- (INChI), YQQZBQWPTPYJDT-FLIBITNWSA-N (InChI Key), InChI=1/C18H31FN2O7/c1-17(2,3)27-15(24)20-12(10-22)8-11(19)9-13(14(23)26-7)21-16(25)28-18(4,5)6/h8,12-13,22H,9-10H2,1-7H3,(H,20,24)(H,21,25)/b11-8-/f/h20-21H (InChI with fixed H layer), O=C(OC(C)(C)C)NC(C=C(F)CC(NC(=O)OC(C)(C)C)C(=O)OC)CO (SMILES), C([H])([H])([H])C(C([H])([H])[H])(C([H])([H])[H])OC(=O)N([H])C([H])(C([H])=C(C([H])([H])C([H])(C(=O)OC([H])([H])[H])N([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])F)C([H])([H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/10016227
title: NMR data for 1H-1,2,4-triazole , 1H-1,2,4-triazole , InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5) (INChI), NSPMIYGKQJPBQR-UHFFFAOYSA-N (InChI Key), InChI=1/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)/f/h4H (InChI with fixed H layer), n1cn[nH]c1 (SMILES)
DOI: 10.18716/nmrshiftdb2/10018575
title: NMR data for 1-(3a,6-dimethyl-2,3,3a,4,7,8-hexahydroazulen-1-yl)ethanone , ethanone, 1-(2,3,3a,4,7,8-hexahydro-3a,6-dimethyl-1-azulenyl)- , InChI=1S/C14H20O/c1-10-4-5-13-12(11(2)15)7-9-14(13,3)8-6-10/h6H,4-5,7-9H2,1-3H3 (INChI), KYROLYPQOFXBTO-UHFFFAOYSA-N (InChI Key), InChI=1/C14H20O/c1-10-4-5-13-12(11(2)15)7-9-14(13,3)8-6-10/h6H,4-5,7-9H2,1-3H3 (InChI with fixed H layer), O=C(C1=C2CCC(=CCC2(C)CC1)C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10017677
title: NMR data for 3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-ol , morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl- , InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 (INChI), OROGSEYTTFOCAN-UHFFFAOYSA-N (InChI Key), InChI=1/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 (InChI with fixed H layer), OC1C=CC2C3N(C)CCC42c5c(OC14)c(OC)ccc5C3 (SMILES)
DOI: 10.18716/nmrshiftdb2/10017616
title: NMR data for 4-bromoadamantan-2-one , tricyclo[3.3.1.1~3,7~]decan-2-one, 4-bromo- , InChI=1S/C10H13BrO/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-9H,1-4H2 (INChI), FTYOJSPBIJRJOB-UHFFFAOYSA-N (InChI Key), InChI=1/C10H13BrO/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-9H,1-4H2 (InChI with fixed H layer), O=C1C2CC3CC1C(Br)C(C2)C3 (SMILES)
DOI: 10.6084/m9.figshare.14346173
title: LJ River data.zip

description: These file folders include the original Excel data and GIS files for all the tables and figures of the paper entitled “River network ecological laws: A new perspective on the research of hydrology and ecology”.
DOI: 10.18716/nmrshiftdb2/10022013
title: NMR data for 5-[1-(2-fluoroethyl)pyrrolidin-2-yl]-3-methylisoxazole , isoxazole, 5-[1-(2-fluoroethyl)-2-pyrrolidinyl]-3-methyl- , InChI=1S/C10H15FN2O/c1-8-7-10(14-12-8)9-3-2-5-13(9)6-4-11/h7,9H,2-6H2,1H3 (INChI), KRVOXPVHIKMBDQ-UHFFFAOYSA-N (InChI Key), InChI=1/C10H15FN2O/c1-8-7-10(14-12-8)9-3-2-5-13(9)6-4-11/h7,9H,2-6H2,1H3 (InChI with fixed H layer), FCCN1CCCC1c2onc(c2)C (SMILES)
DOI: 10.18716/nmrshiftdb2/10018119
title: NMR data for 1,3-diphenyl-1H-[1]benzothieno[2,3-c]pyran , 1H-[1]benzothieno[2,3-c]pyran, 1,3-diphenyl- , InChI=1S/C23H16OS/c1-3-9-16(10-4-1)20-15-19-18-13-7-8-14-21(18)25-23(19)22(24-20)17-11-5-2-6-12-17/h1-15,22H (INChI), AYTKPQIPPFCVAB-UHFFFAOYSA-N (InChI Key), InChI=1/C23H16OS/c1-3-9-16(10-4-1)20-15-19-18-13-7-8-14-21(18)25-23(19)22(24-20)17-11-5-2-6-12-17/h1-15,22H (InChI with fixed H layer), O1C(=Cc2c3ccccc3sc2C1c4ccccc4)c5ccccc5 (SMILES)
DOI: 10.6084/m9.figshare.14346173.v2
title: LJ River data.zip

description: These file folders include the original Excel data and GIS files for all the tables and figures of the paper entitled “River network ecological laws: A new perspective on the research of hydrology and ecology”.
DOI: 10.6084/m9.figshare.14346173.v1
title: LJ River data.zip

description: These file folders include the original Excel data and GIS files for all the tables and figures of the paper entitled “River network ecological laws: A new perspective on the research of hydrology and ecology”.