cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.12959549
title: AdditionalFile10.xlsx

description: This file is related to the study: "The wild sugarcane and sorghum kinomes: insights into expansion, diversification and expression patterns", which describes the catalog of kinase gene family in Saccharum spontaneum and Sorghum bicolor, providing a reservoir of molecular features and expression patterns based on RNA-Seq and co-expression networks.<br><br><b>Additional file 10</b><b>Table S1.</b> Organization of sorghum RNA-Seq experiments.<b>Table S2.</b> Organization of sugarcane RNA-Seq experiments.<b>Table S3.</b> Kinase domain annotation of the 1,210 sorghum protein kinases.<b>Table S4.</b> Kinase domain annotation of the 2,919 sugarcane protein kinases.<b>Table S5.</b> Subfamily kinase classification of the sorghum 1,210 kinases based on alignment on HMMER and confirmed by phylogeny.<b>Table S6.</b> Subfamily kinase classification of the sugarcane 2,919 kinases based on alignment on HMMER and confirmed by phylogeny.<b>Table S7.</b> Sorghum and sugarcane kinase subfamily quantifications.<b>Table S8.</b> Sorghum kinase distribution across chromosomes.<b>Table S9.</b> Sugarcane kinase distribution across chromosomes and alleles.<b>Table S10.</b> Localization, intron quantity and possible alternative splicing events of the 1,210 sorghum kinases.<b>Table S11.</b> Localization and intron quantity of the 2,919 sugarcane kinases.<b>Table S12.</b> Domain annotation of the 1,210 sorghum protein kinases.<b>Table S13.</b> Domain organization of the 1,210 sorghum protein kinases.<b>Table S14.</b> Sorghum kinase domain organization for proteins with multiple kinase domains.<b>Table S15.</b> Domain annotation of the 2,919 sugarcane protein kinases.<b>Table S16.</b> Domain organization of the 2,919 sugarcane protein kinases.<b>Table S17.</b> Sugarcane kinase domain organization for proteins with multiple kinase domains.<b>Table S18.</b> Gene Ontology (GO) annotations for the 1,210 sorghum kinases.<b>Table S19.</b> Gene Ontology (GO) annotations for the 2,919 sugarcane kinases.<b>Table S20.</b> Compositional analyses of the 1,210 sorghum kinases.<b>Table S21.</b> Compositional analyses of the 2,919 sugarcane kinases.<b>Table S22.</b> Characteristics of sorghum kinase subfamilies.<b>Table S23.</b> Characteristics of sugarcane kinase subfamilies.<b>Table S24.</b> Presence of domains across sorghum kinase subfamilies.<b>Table S25.</b> Presence of domains across sugarcane kinase subfamilies.<b>Table S26.</b> Duplication origin of the 1,210 sorghum kinases.<b>Table S27.</b> Duplication origin of the 2,919 sugarcane kinases.<b>Table S28.</b> Collinearity events and Ka/Ks values of sorghum protein kinases.<b>Table S29.</b> Collinearity events and Ka/Ks values of sugarcane protein kinases.<br>
DOI: 10.6084/m9.figshare.12959549.v1
title: AdditionalFile9.xlsx

description: This file is related to the study: "The sugarcane and sorghum kinomes: insights into evolutionary expansion and diversification", which describes the catalog of kinase gene family in Saccharum spontaneum and Sorghum bicolor, providing a reservoir of molecular features and expression patterns based on RNA-Seq and co-expression networks.<br><b>Additional file 9</b><b>Table S1.</b> Organization of sorghum RNA-Seq experiments.<b>Table S2.</b> Organization of sugarcane RNA-Seq experiments.<b>Table S3.</b> Kinase domain annotation of the 1,210 sorghum protein kinases.<b>Table S4.</b> Kinase domain annotation of the 2,919 sugarcane protein kinases.<b>Table S5.</b> Subfamily kinase classification of the sorghum 1,210 kinases based on alignment on HMMER and confirmed by phylogeny.<b>Table S6.</b> Subfamily kinase classification of the sugarcane 2,919 kinases based on alignment on HMMER and confirmed by phylogeny.<b>Table S7.</b> Sorghum and sugarcane kinase subfamily quantifications.<b>Table S8.</b> Sorghum kinase distribution across chromosomes.<b>Table S9.</b> Sugarcane kinase distribution across chromosomes and alleles.<b>Table S10.</b> Localization, intron quantity and possible alternative splicing events of the 1,210 sorghum kinases.<b>Table S11.</b> Localization and intron quantity of the 2,919 sugarcane kinases.<b>Table S12.</b> Domain annotation of the 1,210 sorghum protein kinases.<b>Table S13.</b> Domain organization of the 1,210 sorghum protein kinases.<b>Table S14.</b> Sorghum kinase domain organization for proteins with multiple kinase domains.<b>Table S15.</b> Domain annotation of the 2,919 sugarcane protein kinases.<b>Table S16.</b> Domain organization of the 2,919 sugarcane protein kinases.<b>Table S17.</b> Sugarcane kinase domain organization for proteins with multiple kinase domains.<b>Table S18.</b> Gene Ontology (GO) annotations for the 1,210 sorghum kinases.<b>Table S19.</b> Gene Ontology (GO) annotations for the 2,919 sugarcane kinases.<b>Table S20.</b> Compositional analyses of the 1,210 sorghum kinases.<b>Table S21.</b> Compositional analyses of the 2,919 sugarcane kinases.<b>Table S22.</b> Characteristics of sorghum kinase subfamilies.<b>Table S23.</b> Characteristics of sugarcane kinase subfamilies.<b>Table S24.</b> Presence of domains across sorghum kinase subfamilies.<b>Table S25.</b> Presence of domains across sugarcane kinase subfamilies.<b>Table S26.</b> Duplication origin of the 1,210 sorghum kinases.<b>Table S27.</b> Duplication origin of the 2,919 sugarcane kinases.<b>Table S28.</b> Collinearity events and Ka/Ks values of sorghum protein kinases.<b>Table S29.</b> Collinearity events and Ka/Ks values of sugarcane protein kinases.<br>
DOI: 10.6084/m9.figshare.12847316
title: Datasets of the article "Minimum size threshold of visiting bees of a buzz-pollinated plant species: consequences for pollination efficiency"

description: Raw data of the article "Minimum size threshold of visiting bees of a buzz-pollinated plant species: consequences for pollination efficiency"
DOI: 10.6084/m9.figshare.12847316.v2
title: Datasets of the article "Minimum size threshold of visiting bees of a buzz-pollinated plant species: consequences for pollination efficiency"

description: Raw data of the article "Minimum size threshold of visiting bees of a buzz-pollinated plant species: consequences for pollination efficiency"
DOI: 10.6084/m9.figshare.12847316.v1
title: Datasets of the article "Bee-flower size matching in a buzz-pollinated plant species: consequences for pollination efficiency"

description: Raw data of the article "Bee-flower size matching in a buzz-pollinated plant species: consequences for pollination efficiency"
DOI: 10.18716/nmrshiftdb2/89255
title: NMR data for 1-methoxypyridin-2-one
DOI: 10.18716/nmrshiftdb2/89257
title: NMR data for InChI=1S/C26H37NO4/c1-4-18(2)11-7-5-8-12-20-15-19(3)25(31-17-20)23-24(28)22(16-27(30)26(23)29)21-13-9-6-10-14-21/h6,9-10,13-14,16,18-20,25,28,30H,4-5,7-8,11-12,15,17H2,1-3H3 (INChI), ACOSAFDPMSTWSL-UHFFFAOYSA-N (InChI Key), InChI=1/C26H37NO4/c1-4-18(2)11-7-5-8-12-20-15-19(3)25(31-17-20)23-24(28)22(16-27(30)26(23)29)21-13-9-6-10-14-21/h6,9-10,13-14,16,18-20,25,28,30H,4-5,7-8,11-12,15,17H2,1-3H3 (InChI with fixed H layer), O=C1C(=C(O)C(=CN1O)c2ccccc2)C3OCC(CCCCCC(C)CC)CC3C (SMILES)
DOI: 10.18716/nmrshiftdb2/89260
title: NMR data for 5-hydroxy-11-methylfuro[2,3-c]acridin-6-one
DOI: 10.18716/nmrshiftdb2/89256
title: NMR data for 1,3-dimethoxypyridin-2-one
DOI: 10.18716/nmrshiftdb2/89259
title: NMR data for 4-hydroxy-10-methylfuro[3,2-b]acridin-5-one
DOI: 10.18716/nmrshiftdb2/89261
title: NMR data for chromene-2-thione
DOI: 10.18716/nmrshiftdb2/89258
title: NMR data for 1-methyl-3-(2-phenylethyl)quinazoline-2,4-dione
DOI: 10.18716/nmrshiftdb2/89262
title: NMR data for 4-methylpyran-2-thione
DOI: 10.18716/nmrshiftdb2/89263
title: NMR data for 5-(trifluoromethyl)pyran-2-thione
DOI: 10.18716/nmrshiftdb2/89264
title: NMR data for O-methyl 1H-indene-2-carbothioate
DOI: 10.18716/nmrshiftdb2/89265
title: NMR data for O-ethyl 3-oxo-3-phenylpropanethioate
DOI: 10.18716/nmrshiftdb2/89266
title: NMR data for InChI=1S/C11H12O2S/c1-2-13-11(14)8-10(12)9-6-4-3-5-7-9/h3-8,12H,2H2,1H3/b10-8- (INChI), NNDRQBDSBYYDAG-NTMALXAHSA-N (InChI Key), InChI=1/C11H12O2S/c1-2-13-11(14)8-10(12)9-6-4-3-5-7-9/h3-8,12H,2H2,1H3/b10-8- (InChI with fixed H layer), S=C(OCC)C=C(O)c1ccccc1 (SMILES), C([H])([H])([H])C([H])([H])OC(=S)C([H])=C(C1=C([H])C([H])=C([H])C([H])=C1[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/89267
title: NMR data for InChI=1S/C6H10O2S/c1-3-8-6(9)4-5(2)7/h4,7H,3H2,1-2H3/b5-4- (INChI), XZGFTFBEBIIUOF-PLNGDYQASA-N (InChI Key), InChI=1/C6H10O2S/c1-3-8-6(9)4-5(2)7/h4,7H,3H2,1-2H3/b5-4- (InChI with fixed H layer), S=C(OCC)C=C(O)C (SMILES), C([H])([H])([H])C([H])([H])OC(=S)C([H])=C(C([H])([H])[H])O[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/89268
title: NMR data for 3,6-dimethylpyran-2-thione
DOI: 10.18716/nmrshiftdb2/89269
title: NMR data for 4,6-dimethylpyran-2-thione
DOI: 10.18716/nmrshiftdb2/89270
title: NMR data for InChI=1S/C13H18O2S/c1-3-15-13(16)9-12(14)10(2)11-7-5-4-6-8-11/h4-8,10,12,14H,3,9H2,1-2H3 (INChI), LBDXRAAWBWYKLM-UHFFFAOYSA-N (InChI Key), InChI=1/C13H18O2S/c1-3-15-13(16)9-12(14)10(2)11-7-5-4-6-8-11/h4-8,10,12,14H,3,9H2,1-2H3 (InChI with fixed H layer), S=C(OCC)CC(O)C(c1ccccc1)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89271
title: NMR data for InChI=1S/C11H12O/c1-2-4-10-8(3-1)7-9-5-6-11(9)12-10/h1-4,9,11H,5-7H2 (INChI), CODMHUVCQIMPEJ-UHFFFAOYSA-N (InChI Key), InChI=1/C11H12O/c1-2-4-10-8(3-1)7-9-5-6-11(9)12-10/h1-4,9,11H,5-7H2 (InChI with fixed H layer), O1c2ccccc2CC3CCC13 (SMILES)
DOI: 10.18716/nmrshiftdb2/89500
title: NMR data for InChI=1S/C24H16O8/c1-27-21-9-3-5-29-11(9)7-13-15(21)17-18-16-14(8-12-10(4-6-30-12)22(16)28-2)32-24(26)20(18)19(17)23(25)31-13/h3-8,17-20H,1-2H3 (INChI), CCLGJTQMQHAJLX-UHFFFAOYSA-N (InChI Key), InChI=1/C24H16O8/c1-27-21-9-3-5-29-11(9)7-13-15(21)17-18-16-14(8-12-10(4-6-30-12)22(16)28-2)32-24(26)20(18)19(17)23(25)31-13/h3-8,17-20H,1-2H3 (InChI with fixed H layer), O=C1Oc2cc3occc3c(OC)c2C4C1C5C(=O)Oc6cc7occc7c(OC)c6C54 (SMILES)
DOI: 10.18716/nmrshiftdb2/89501
title: NMR data for InChI=1S/C23H30O4/c1-12(2)7-6-9-22(4)14-8-10-23(5)18(14)19(22)17-15(27-23)11-13(3)16(20(17)24)21(25)26/h7,11,14,18-19,24H,6,8-10H2,1-5H3,(H,25,26) (INChI), VIAZDVYHRVWLBY-UHFFFAOYSA-N (InChI Key), InChI=1/C23H30O4/c1-12(2)7-6-9-22(4)14-8-10-23(5)18(14)19(22)17-15(27-23)11-13(3)16(20(17)24)21(25)26/h7,11,14,18-19,24H,6,8-10H2,1-5H3,(H,25,26)/f/h25H (InChI with fixed H layer), O=C(O)c1c(O)c2c(OC3(C)CCC4C3C2C4(C)CCC=C(C)C)cc1C (SMILES)
DOI: 10.18716/nmrshiftdb2/89272
title: NMR data for 3-methyl-4,11-dihydro-[1]benzoxocino[3,4-c][1,2]oxazol-5-one
DOI: 10.18716/nmrshiftdb2/89502
title: NMR data for InChI=1S/C13H16O4/c1-15-10-6-9-11(13(16-2)12(10)14)7-4-3-5-8(7)17-9/h6-8,14H,3-5H2,1-2H3 (INChI), VWQISFHYWNMYSZ-UHFFFAOYSA-N (InChI Key), InChI=1/C13H16O4/c1-15-10-6-9-11(13(16-2)12(10)14)7-4-3-5-8(7)17-9/h6-8,14H,3-5H2,1-2H3 (InChI with fixed H layer), Oc1c(OC)cc2OC3CCCC3c2c1OC (SMILES)
DOI: 10.18716/nmrshiftdb2/89503
title: NMR data for InChI=1S/C18H23NO4/c1-19-6-4-10-7-12(20)16-15-14(10)11(19)8-17(15)5-3-13(21)18(9-17,22-2)23-16/h7,11,13,20-21H,3-6,8-9H2,1-2H3 (INChI), QBOCZBFZMRLKDH-UHFFFAOYSA-N (InChI Key), InChI=1/C18H23NO4/c1-19-6-4-10-7-12(20)16-15-14(10)11(19)8-17(15)5-3-13(21)18(9-17,22-2)23-16/h7,11,13,20-21H,3-6,8-9H2,1-2H3 (InChI with fixed H layer), Oc1cc2c3c4c1OC5(OC)CC4(CCC5O)CC3N(C)CC2 (SMILES)
DOI: 10.18716/nmrshiftdb2/89504
title: NMR data for InChI=1S/C17H24O2/c1-11(2)17-8-7-12(3)15(10-17)14-6-5-13(18-4)9-16(14)19-17/h5-6,9,11-12,15H,7-8,10H2,1-4H3/t12-,15-,17-/m0/s1 (INChI), LDFGUOWSYVAMLK-NUTKFTJISA-N (InChI Key), InChI=1/C17H24O2/c1-11(2)17-8-7-12(3)15(10-17)14-6-5-13(18-4)9-16(14)19-17/h5-6,9,11-12,15H,7-8,10H2,1-4H3/t12-,15-,17-/m0/s1 (InChI with fixed H layer), O(c1ccc2c(OC3(CCC(C)C2C3)C(C)C)c1)C (SMILES), C([H])([H])([H])C([H])(C([H])([H])[H])C12C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])(C1([H])[H])C3=C([H])C([H])=C(C([H])=C3O2)OC([H])([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/89505
title: NMR data for InChI=1S/C15H16O3/c16-14-13-9-5-1-2-6-10(9)15(13,17)11-7-3-4-8-12(11)18-14/h3-4,7-10,13,17H,1-2,5-6H2 (INChI), RQWNVDAJWFMNDY-UHFFFAOYSA-N (InChI Key), InChI=1/C15H16O3/c16-14-13-9-5-1-2-6-10(9)15(13,17)11-7-3-4-8-12(11)18-14/h3-4,7-10,13,17H,1-2,5-6H2 (InChI with fixed H layer), O=C1Oc2ccccc2C3(O)C1C4CCCCC43 (SMILES)
DOI: 10.18716/nmrshiftdb2/89506
title: NMR data for InChI=1S/C13H12O/c1-2-4-11-10(3-1)12-8-5-6-9(7-8)13(12)14-11/h1-6,8-9,12-13H,7H2 (INChI), CTJDPILLRHASPN-UHFFFAOYSA-N (InChI Key), InChI=1/C13H12O/c1-2-4-11-10(3-1)12-8-5-6-9(7-8)13(12)14-11/h1-6,8-9,12-13H,7H2 (InChI with fixed H layer), O1c2ccccc2C3C1C4C=CC3C4 (SMILES)
DOI: 10.18716/nmrshiftdb2/89507
title: NMR data for methyl 4-bromo-1-methyl-5-nitroimidazole-2-carboximidate
DOI: 10.18716/nmrshiftdb2/89508
title: NMR data for 2-bromo-3-methyl-5-nitroimidazole-4-carbonitrile
DOI: 10.18716/nmrshiftdb2/89509
title: NMR data for 4-bromo-2-methoxy-1-methyl-5-nitroimidazole
DOI: 10.18716/nmrshiftdb2/89510
title: NMR data for 4-iodo-1-methyl-5-nitroimidazole-2-carbonitrile
DOI: 10.18716/nmrshiftdb2/89511
title: NMR data for 2,5-dibromo-1-methyl-4-nitroimidazole
DOI: 10.18716/nmrshiftdb2/89512
title: NMR data for 2,4-diiodo-1-methyl-5-nitroimidazole
DOI: 10.18716/nmrshiftdb2/89513
title: NMR data for 2,4-dibromo-1-methyl-5-nitroimidazole
DOI: 10.18716/nmrshiftdb2/89514
title: NMR data for 2,5-diiodo-4-nitro-1H-imidazole
DOI: 10.18716/nmrshiftdb2/89515
title: NMR data for InChI=1S/C11H11ClN2O2/c12-9-3-1-7(2-4-9)8-5-10(15)14(6-8)11(13)16/h1-4,8H,5-6H2,(H2,13,16) (INChI), DVPKZQITVZOBBB-UHFFFAOYSA-N (InChI Key), InChI=1/C11H11ClN2O2/c12-9-3-1-7(2-4-9)8-5-10(15)14(6-8)11(13)16/h1-4,8H,5-6H2,(H2,13,16)/f/h13H2 (InChI with fixed H layer), O=C(N)N1C(=O)CC(c2ccc(Cl)cc2)C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/89517
title: NMR data for InChI=1S/C7H10/c1-2-4-7-5-6(7)3-1/h1-2,6-7H,3-5H2 (INChI), JBFDZEJAJZJORO-UHFFFAOYSA-N (InChI Key), InChI=1/C7H10/c1-2-4-7-5-6(7)3-1/h1-2,6-7H,3-5H2 (InChI with fixed H layer), C1=CCC2CC2C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/89516
title: NMR data for 1-[2-(4-methylphenyl)ethyl]pyrrole
DOI: 10.18716/nmrshiftdb2/89518
title: NMR data for InChI=1S/C7H10/c1-2-6-4-5-7(6)3-1/h1-2,6-7H,3-5H2 (INChI), SLCAVPTUVCCIIB-UHFFFAOYSA-N (InChI Key), InChI=1/C7H10/c1-2-6-4-5-7(6)3-1/h1-2,6-7H,3-5H2 (InChI with fixed H layer), C1=CC2CCC2C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/89519
title: NMR data for (1R,4S,5S)-4-methylbicyclo[3.2.0]hept-2-ene
DOI: 10.18716/nmrshiftdb2/89520
title: NMR data for (1R,4R,5S)-4-methylbicyclo[3.2.0]hept-2-ene
DOI: 10.18716/nmrshiftdb2/89521
title: NMR data for InChI=1S/C9H14/c1-6-7(2)9-5-3-4-8(6)9/h3-4,6-9H,5H2,1-2H3 (INChI), DPJOMNQZCRHDRU-UHFFFAOYSA-N (InChI Key), InChI=1/C9H14/c1-6-7(2)9-5-3-4-8(6)9/h3-4,6-9H,5H2,1-2H3 (InChI with fixed H layer), C1=CC2C(C)C(C)C2C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/89522
title: NMR data for InChI=1S/C6H11N/c1-2-6-5(1)3-4-7-6/h5-7H,1-4H2 (INChI), FIZARKJBNYKGJI-UHFFFAOYSA-N (InChI Key), InChI=1/C6H11N/c1-2-6-5(1)3-4-7-6/h5-7H,1-4H2 (InChI with fixed H layer), N1CCC2CCC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/89523
title: NMR data for InChI=1S/C7H10/c1-2-6-4-5-7(6)3-1/h2,7H,1,3-5H2 (INChI), PKCMTAKKGOCYFF-UHFFFAOYSA-N (InChI Key), InChI=1/C7H10/c1-2-6-4-5-7(6)3-1/h2,7H,1,3-5H2 (InChI with fixed H layer), C1=C2CCC2CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/89524
title: NMR data for InChI=1S/C6H8O/c1-2-5-4-7-6(5)3-1/h1-2,5-6H,3-4H2 (INChI), RODNQALVTJXFIM-UHFFFAOYSA-N (InChI Key), InChI=1/C6H8O/c1-2-5-4-7-6(5)3-1/h1-2,5-6H,3-4H2 (InChI with fixed H layer), O1CC2C=CCC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/89525
title: NMR data for InChI=1S/C8H12/c1-3-7-5-2-6-8(7)4-1/h1,3,7-8H,2,4-6H2 (INChI), KEHFJHPSOFFXBO-UHFFFAOYSA-N (InChI Key), InChI=1/C8H12/c1-3-7-5-2-6-8(7)4-1/h1,3,7-8H,2,4-6H2 (InChI with fixed H layer), C1=CC2CCCC2C1 (SMILES)
DOI: 10.18716/nmrshiftdb2/89526
title: NMR data for InChI=1S/C6H8S/c1-2-6-5(1)3-4-7-6/h3-6H,1-2H2 (INChI), CIOKSKZIJHWDKE-UHFFFAOYSA-N (InChI Key), InChI=1/C6H8S/c1-2-6-5(1)3-4-7-6/h3-6H,1-2H2 (InChI with fixed H layer), S1C=CC2CCC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/89527
title: NMR data for InChI=1S/C7H8O/c8-7-4-2-5-1-3-6(5)7/h1,3,5-6H,2,4H2 (INChI), ZDHGLERNTORPEA-UHFFFAOYSA-N (InChI Key), InChI=1/C7H8O/c8-7-4-2-5-1-3-6(5)7/h1,3,5-6H,2,4H2 (InChI with fixed H layer), O=C1CCC2C=CC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/89528
title: NMR data for [(1S,5S,6S)-6-bicyclo[3.2.0]heptanyl]methanol
DOI: 10.18716/nmrshiftdb2/89529
title: NMR data for [(1S,5S,6R)-6-bicyclo[3.2.0]heptanyl]methanol
DOI: 10.18716/nmrshiftdb2/89530
title: NMR data for InChI=1S/C8H12/c1-2-4-8-6-5-7(8)3-1/h5-8H,1-4H2 (INChI), JCYCKZIGTSZZQT-UHFFFAOYSA-N (InChI Key), InChI=1/C8H12/c1-2-4-8-6-5-7(8)3-1/h5-8H,1-4H2 (InChI with fixed H layer), C1=CC2CCCCC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/89532
title: NMR data for (1S,6R)-bicyclo[4.2.0]octa-3,7-diene
DOI: 10.18716/nmrshiftdb2/89533
title: NMR data for (3aR,7aR)-2,3,3a,4,5,7a-hexahydro-1H-indene
DOI: 10.18716/nmrshiftdb2/89534
title: NMR data for InChI=1S/C7H10/c1-2-6-5(1)7(6)3-4-7/h5-6H,1-4H2 (INChI), BDQNBDCIONCPCW-UHFFFAOYSA-N (InChI Key), InChI=1/C7H10/c1-2-6-5(1)7(6)3-4-7/h5-6H,1-4H2 (InChI with fixed H layer), C1CC2C1C32CC3 (SMILES)
DOI: 10.18716/nmrshiftdb2/89535
title: NMR data for InChI=1S/C7H8O/c8-7-4-5-2-1-3-6(5)7/h1-2,5-6H,3-4H2 (INChI), LNLLHUHPGPKRBM-UHFFFAOYSA-N (InChI Key), InChI=1/C7H8O/c8-7-4-5-2-1-3-6(5)7/h1-2,5-6H,3-4H2 (InChI with fixed H layer), O=C1CC2C=CCC12 (SMILES)
DOI: 10.18716/nmrshiftdb2/89531
title: NMR data for (3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-indene
DOI: 10.18716/nmrshiftdb2/89536
title: NMR data for InChI=1S/C12H15N/c1-2-4-9(5-3-1)11-6-10-7-13-8-12(10)11/h1-5,10-13H,6-8H2 (INChI), ZEICVRUUVHTYRQ-UHFFFAOYSA-N (InChI Key), InChI=1/C12H15N/c1-2-4-9(5-3-1)11-6-10-7-13-8-12(10)11/h1-5,10-13H,6-8H2 (InChI with fixed H layer), c1ccc(cc1)C2CC3CNCC23 (SMILES)
DOI: 10.18716/nmrshiftdb2/89537
title: NMR data for (1R,3R,5R,6S)-bicyclo[3.2.0]heptane-3,6-diol
DOI: 10.18716/nmrshiftdb2/89538
title: NMR data for InChI=1S/C8H14O3S2/c9-8(10)4-2-1-3-7-5-6-13(11)12-7/h7H,1-6H2,(H,9,10) (INChI), HRIQWEOKIFSCBV-UHFFFAOYSA-N (InChI Key), InChI=1/C8H14O3S2/c9-8(10)4-2-1-3-7-5-6-13(11)12-7/h7H,1-6H2,(H,9,10)/f/h9H (InChI with fixed H layer), O=C(O)CCCCC1SS(=O)CC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/89539
title: NMR data for InChI=1S/C8H14O3S2/c9-8(10)4-2-1-3-7-5-6-12-13(7)11/h7H,1-6H2,(H,9,10) (INChI), NTBXHTYZOVLARS-UHFFFAOYSA-N (InChI Key), InChI=1/C8H14O3S2/c9-8(10)4-2-1-3-7-5-6-12-13(7)11/h7H,1-6H2,(H,9,10)/f/h9H (InChI with fixed H layer), O=C(O)CCCCC1S(=O)SCC1 (SMILES)
DOI: 10.18716/nmrshiftdb2/89540
title: NMR data for 5-phenyl-3-propan-2-ylthiatriazol-3-ium
DOI: 10.18716/nmrshiftdb2/89541
title: NMR data for InChI=1S/C7H15NO5/c1-5(6(12)13)8-7(2-9,3-10)4-11/h5,8-11H,2-4H2,1H3,(H,12,13) (INChI), ODRYXNNGTZOJGX-UHFFFAOYSA-N (InChI Key), InChI=1/C7H15NO5/c1-5(6(12)13)8-7(2-9,3-10)4-11/h5,8-11H,2-4H2,1H3,(H,12,13)/f/h12H (InChI with fixed H layer), O=C(O)C(NC(CO)(CO)CO)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89542
title: NMR data for 1,5-dimethyltetrazole
DOI: 10.18716/nmrshiftdb2/89543
title: NMR data for 2,5-dimethyltetrazole
DOI: 10.18716/nmrshiftdb2/89544
title: NMR data for 5-tert-butyl-1-methyltetrazole
DOI: 10.18716/nmrshiftdb2/89545
title: NMR data for 5-cyclopropyl-1-methyltetrazole
DOI: 10.18716/nmrshiftdb2/89546
title: NMR data for 5-cyclopropyl-2-methyltetrazole
DOI: 10.18716/nmrshiftdb2/89547
title: NMR data for 5-benzyl-1-methyltetrazole
DOI: 10.18716/nmrshiftdb2/89548
title: NMR data for 5-benzyl-2-methyltetrazole
DOI: 10.18716/nmrshiftdb2/89549
title: NMR data for 1-methyl-5-(2-phenylethyl)tetrazole
DOI: 10.18716/nmrshiftdb2/89550
title: NMR data for 2-methyl-5-(2-phenylethyl)tetrazole
DOI: 10.18716/nmrshiftdb2/89551
title: NMR data for 2-tert-butyltetrazole
DOI: 10.18716/nmrshiftdb2/89552
title: NMR data for 1-tert-butyl-5-methyltetrazole
DOI: 10.18716/nmrshiftdb2/89553
title: NMR data for 2-tert-butyl-5-methyltetrazole
DOI: 10.18716/nmrshiftdb2/89554
title: NMR data for 1,5-ditert-butyltetrazole
DOI: 10.18716/nmrshiftdb2/89555
title: NMR data for 2,5-ditert-butyltetrazole
DOI: 10.18716/nmrshiftdb2/89556
title: NMR data for 1-tert-butyl-5-phenyltetrazole
DOI: 10.18716/nmrshiftdb2/89557
title: NMR data for 2-ethoxybenzaldehyde
DOI: 10.18716/nmrshiftdb2/89558
title: NMR data for 2-ethoxybenzamide
DOI: 10.18716/nmrshiftdb2/89559
title: NMR data for methyl (1R,4R)-4-hydroxy-1-phenyl-1,4-dihydronaphthalene-2-carboxylate
DOI: 10.18716/nmrshiftdb2/89560
title: NMR data for tert-butyl-dimethyl-[[(1R,3R,5S)-7-methyl-6-oxa-7-azabicyclo[3.2.2]non-8-en-3-yl]oxy]silane
DOI: 10.18716/nmrshiftdb2/89561
title: NMR data for (1R,3R,5S)-7-methyl-6-oxa-7-azabicyclo[3.2.2]non-8-en-3-ol
DOI: 10.18716/nmrshiftdb2/89562
title: NMR data for 3-(dimethylaminomethylidene)pentane-2,4-dione
DOI: 10.18716/nmrshiftdb2/89563
title: NMR data for 2-acetyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
DOI: 10.18716/nmrshiftdb2/89564
title: NMR data for 2-(aminomethylidene)cyclohexane-1,3-dione
DOI: 10.18716/nmrshiftdb2/89565
title: NMR data for 2-(aminomethylidene)-5,5-dimethylcyclohexane-1,3-dione
DOI: 10.18716/nmrshiftdb2/89566
title: NMR data for 2-(dimethylaminomethylidene)-5,5-dimethylcyclohexane-1,3-dione
DOI: 10.18716/nmrshiftdb2/89567
title: NMR data for 2-(methylaminomethylidene)cyclopentane-1,3-dione
DOI: 10.18716/nmrshiftdb2/89568
title: NMR data for 2-(anilinomethylidene)cyclopentane-1,3-dione
DOI: 10.18716/nmrshiftdb2/89569
title: NMR data for (E)-4-cyclopropyl-1,1,1-trifluorobut-3-en-2-one
DOI: 10.18716/nmrshiftdb2/89570
title: NMR data for 5-(dimethylaminomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
DOI: 10.18716/nmrshiftdb2/89571
title: NMR data for InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16?,17?,18-,19-,20+/m0/s1 (INChI), DUEINKIQNGZKPL-RNUBBMKBSA-N (InChI Key), InChI=1/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16?,17?,18-,19-,20+/m0/s1 (InChI with fixed H layer), OCC1(C)CCCC2(C)C3C(=CCC12)CC(C=C)(C)CC3 (SMILES), C([H])([H])=C([H])C1(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])C(=C([H])C([H])([H])C3([H])C(C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C23C([H])([H])[H])C([H])([H])O[H])C1([H])[H] (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/89572
title: NMR data for InChI=1S/C13H20NO4P/c1-10(2)8-12(13(15)16)14-9-19(17,18)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16)(H,17,18) (INChI), MWTSCMOHRFMFIA-UHFFFAOYSA-N (InChI Key), InChI=1/C13H20NO4P/c1-10(2)8-12(13(15)16)14-9-19(17,18)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16)(H,17,18)/f/h15,17H (InChI with fixed H layer), O=C(O)C(NCP(=O)(O)c1ccccc1)CC(C)C (SMILES)
DOI: 10.18716/nmrshiftdb2/89573
title: NMR data for InChI=1S/C10H11NO5S/c1-3-16-9(13)5-7-11-10(14)6(17-7)4-8(12)15-2/h4-5H,3H2,1-2H3,(H,11,14)/b6-4-,7-5+ (INChI), WFBFJFCPRXBLMG-XGXWUAJZSA-N (InChI Key), InChI=1/C10H11NO5S/c1-3-16-9(13)5-7-11-10(14)6(17-7)4-8(12)15-2/h4-5H,3H2,1-2H3,(H,11,14)/b6-4-,7-5+/f/h11H (InChI with fixed H layer), O=C(OC)C=C1SC(=CC(=O)OCC)NC1=O (SMILES), C([H])([H])([H])C([H])([H])OC(=O)C([H])=C1N([H])C(=O)C(=C([H])C(=O)OC([H])([H])[H])S1 (chiral SMILES)
DOI: 10.18716/nmrshiftdb2/89574
title: NMR data for methyl (2Z)-2-[(2Z)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
DOI: 10.18716/nmrshiftdb2/89575
title: NMR data for (5R,6S)-5-(3-bromoprop-1-en-2-yl)-2,6-dimethylcyclohex-2-en-1-one
DOI: 10.18716/nmrshiftdb2/89576
title: NMR data for (2R,6S)-2,5-dihydroxy-6-methoxy-4,6-bis(3-methylbut-2-enyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohex-4-ene-1,3-dione
DOI: 10.18716/nmrshiftdb2/89577
title: NMR data for 3-bromo-1,1,1-trifluoropropan-2-one
DOI: 10.18716/nmrshiftdb2/89578
title: NMR data for InChI=1S/C3H2F4O2/c4-1(2(8)9)3(5,6)7/h1H,(H,8,9) (INChI), GPKYZQLMEPJAGJ-UHFFFAOYSA-N (InChI Key), InChI=1/C3H2F4O2/c4-1(2(8)9)3(5,6)7/h1H,(H,8,9)/f/h8H (InChI with fixed H layer), O=C(O)C(F)C(F)(F)F (SMILES)
DOI: 10.18716/nmrshiftdb2/89579
title: NMR data for 4,4,4-trifluorobutan-2-one
DOI: 10.18716/nmrshiftdb2/89580
title: NMR data for 1,1,1-trifluoro-4-methylpentan-2-one