cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.14908120
title: Additional file 2 of Genome-wide identification and characterization of caffeoyl-coenzyme A O-methyltransferase genes related to the Fusarium head blight response in wheat

description: Additional file 2: Table S1. Corresponding ID of CCoAOMT genes in Arabidopsis and rice.Table S2. Characteristics of cis-acting regulatory elements in the promoter region of CCoAOMT genes in wheat.Table S3. GO enrichment analysis of the identified TaCCoAOMTs.Table S4. Differential expression analysis of TaCCoAOMT genes under abiotic stress.Table S5. Differential expression analysis of TaCCoAOMT genes under Fgtreatment.Table S6. Identification of miRNA bind sites in TaCCoAOMT genes.Table S7. Haplotype of CCoAOMT genes in five Triticum species.Table S8. The list of primers used for qRT-PCR in this study.
DOI: 10.14272/bwagqjoinmbvol-wukndpdisa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C14H25N5/c1-11(2)18(12(3)4)17-16-14-9-10-15-19(14)13-7-5-6-8-13/h9-13H,5-8H2,1-4H3/b17-16+

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 30 °C), m/z (%): 263 (70) [M]+, 163 (100), 100 (23), 95 (20), 67 (12).HRMS–EI (C14H25N5) (m/z): [M]+ Calcd 263.2104; Found 263.2105.
DOI: 10.6084/m9.figshare.20145665
title: Additional file 15 of CircRNAs in Xiang pig ovaries among diestrus and estrus stages

description: Additional file 15. Table S15. The information of verified 7 circRNAs.
DOI: 10.14272/bwagqjoinmbvol-wukndpdisa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H25N5/c1-11(2)18(12(3)4)17-16-14-9-10-15-19(14)13-7-5-6-8-13/h9-13H,5-8H2,1-4H3/b17-16+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.40 (d, J = 2.0 Hz, 1H), 6.06 (d, J = 2.0 Hz, 1H), 5.09 (quint, J = 7.8 Hz, 2H), 4.01 (ps, 1H), 2.19–2.03 (m, 4H), 1.99–1.89 (m, 2H), 1.72–1.62 (m, 2H), 1.32 (m, 12H).
DOI: 10.14272/bwagqjoinmbvol-wukndpdisa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C14H25N5/c1-11(2)18(12(3)4)17-16-14-9-10-15-19(14)13-7-5-6-8-13/h9-13H,5-8H2,1-4H3/b17-16+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/jjsujdruqgtckx-bmradrmjsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H25N5/c1-11(2)19(12(3)4)17-15-14-9-10-18(16-14)13-7-5-6-8-13/h9-13H,5-8H2,1-4H3/b17-15+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/jjsujdruqgtckx-bmradrmjsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H25N5/c1-11(2)19(12(3)4)17-15-14-9-10-18(16-14)13-7-5-6-8-13/h9-13H,5-8H2,1-4H3/b17-15+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.29 (d, J = 2.4 Hz, 1H), 6.19 (d, J = 2.3 Hz, 1H), 5.47 (ps, 1H), 4.57 (quint, J = 7.4 Hz, 1H), 3.94 (ps, 1H), 2.18–2.04 (m, 4H), 1.92–1.82 (m, 2H), 1.72–1.62 (m, 2H), 1.34–1.21 (m, 12H).
DOI: 10.6084/m9.figshare.8093354.v1
title: Additional file 5: of An extracted tetraploid wheat harbouring the BBAA component of common wheat shows anomalous shikimate and sucrose metabolism

description: Table S3. Expression levels and statistical information on the genes involved in shikimate and sucrose metabolism of ETW, its common wheat donor (line TAA10, genome BBAADD), Ae. tauschii (line TQ18), an extant tetraploid wheat line (line ALTAR81, genome BBAA), and a resynthesized allohexaploid wheat (XX329, genome BBAADD) obtained by crossing ETW (maternal parent) and TQ18 (paternal parent). (XLSX 15 kb)
DOI: 10.6084/m9.figshare.8093501
title: Additional file 3: of Tumor genomic alterations in severe-combined immunodeficiency bare-lymphocyte syndrome genes are associated with high mutational burden and disproportional neo-antigen rates

description: Table S1. Mutation profiles of BLS genes in colorectal, melanoma, gastric, and uterine cancers. Table S2. Ď (dN/dS ratio) and neutrality tests for selection signal of neoantigen carrying genes in BLS I only and Others group. Syn: synonymous mutation; mis: missense mutation; non: nonsense mutation. w: Ď (dN/dS ratio); p: P-values for substitutions are obtained by Likelihood-Ratio Tests as described in (Martincorena et al., 2017); q: q-values are obtained by Benjamini-Hodgbergâ s multiple testing correction. (XLS 12882 kb)
DOI: 10.14272/bfhmqivaonqiiq-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C21H19N5O2/c1-2-28-21(27)18-14-25(13-16-9-5-3-6-10-16)23-20(18)26-15-19(22-24-26)17-11-7-4-8-12-17/h3-12,14-15H,2,13H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bfhmqivaonqiiq-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C21H19N5O2/c1-2-28-21(27)18-14-25(13-16-9-5-3-6-10-16)23-20(18)26-15-19(22-24-26)17-11-7-4-8-12-17/h3-12,14-15H,2,13H2,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/bfhmqivaonqiiq-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C21H19N5O2/c1-2-28-21(27)18-14-25(13-16-9-5-3-6-10-16)23-20(18)26-15-19(22-24-26)17-11-7-4-8-12-17/h3-12,14-15H,2,13H2,1H3

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 120 °C), m/z (%): 375 (0.11) [M]+, 345 (100), 317 (37), 299 (12), 288 (15), 198 (12), 91 (61).HRMS–EI (C21H19O2N5) (m/z): [M]+ Calcd 373.1533; Found 373.1534.
DOI: 10.14272/bfhmqivaonqiiq-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C21H19N5O2/c1-2-28-21(27)18-14-25(13-16-9-5-3-6-10-16)23-20(18)26-15-19(22-24-26)17-11-7-4-8-12-17/h3-12,14-15H,2,13H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.6084/m9.figshare.22767446
title: Additional file 2 of Transcriptomic profiling of near-isogenic lines reveals candidate genes for a significant locus conferring metribuzin resistance in wheat

description: Supplementary Material 2
DOI: 10.14272/bfhmqivaonqiiq-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C21H19N5O2/c1-2-28-21(27)18-14-25(13-16-9-5-3-6-10-16)23-20(18)26-15-19(22-24-26)17-11-7-4-8-12-17/h3-12,14-15H,2,13H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 160.9, 147.4, 141.0, 135.5, 134.4, 129.5, 128.9 (2C), 128.7 (2C), 128.6, 128.4, 127.8 (2C), 125.9 (2C), 123.3, 109.5, 60.7, 54.3, 14.0.
DOI: 10.14272/bfhmqivaonqiiq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C21H19N5O2/c1-2-28-21(27)18-14-25(13-16-9-5-3-6-10-16)23-20(18)26-15-19(22-24-26)17-11-7-4-8-12-17/h3-12,14-15H,2,13H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.09 (s, 1H), 7.93 (s, 1H), 7.85–7.82 (m, 2H), 7.49–7.44 (m, 2H), 7.41–7.37 (m, 1H), 7.26–7.22 (m, 3H), 7.11–7.07 (m, 2H), 5.40 (s, 2H), 4.19 (q, J = 7.1 Hz, 2H), 1.19 (t, J = 7.2 Hz, 3H).
DOI: 10.14272/bfhmqivaonqiiq-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C21H19N5O2/c1-2-28-21(27)18-14-25(13-16-9-5-3-6-10-16)23-20(18)26-15-19(22-24-26)17-11-7-4-8-12-17/h3-12,14-15H,2,13H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bfhmqivaonqiiq-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C21H19N5O2/c1-2-28-21(27)18-14-25(13-16-9-5-3-6-10-16)23-20(18)26-15-19(22-24-26)17-11-7-4-8-12-17/h3-12,14-15H,2,13H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3149 (w), 3121 (w), 3034 (w), 2992 (w), 2961 (w), 2942 (w), 2924 (w), 2902 (w), 1710 (vs), 1584 (vs), 1558 (w), 1510 (vs), 1482 (m), 1476 (m), 1456 (m), 1443 (m), 1422 (w), 1401 (w), 1387 (m), 1377 (m), 1363 (w), 1347 (m), 1281 (m), 1255 (vs), 1215 (vs), 1186 (vs), 1160 (m), 1120 (s), 1084 (s), 1074 (s), 1026 (vs), 1016 (vs), 1000 (vs), 980 (m), 959 (w), 926 (w), 914 (w), 875 (w), 836 (m), 822 (m), 776 (s), 761 (vs), 714 (vs), 704 (s), 691 (vs), 656 (m), 645 (m), 603 (s), 561 (w), 523 (w), 501 (m), 470 (m), 450 (w), 399 (w) cm–1.
DOI: 10.14272/bfhmqivaonqiiq-uhfffaoysa-n.1
title: ethyl 1-benzyl-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C21H19N5O2/c1-2-28-21(27)18-14-25(13-16-9-5-3-6-10-16)23-20(18)26-15-19(22-24-26)17-11-7-4-8-12-17/h3-12,14-15H,2,13H2,1H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C21H19N5O2/c1-2-28-21(27)18-14-25(13-16-9-5-3-6-10-16)23-20(18)26-15-19(22-24-26)17-11-7-4-8-12-17/h3-12,14-15H,2,13H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1cn(nc1n1nnc(c1)c1ccccc1)Cc1ccccc1, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-18654

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 114.0 - 115.0 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.6084/m9.figshare.8093483.v1
title: Additional file 2: of Tumor genomic alterations in severe-combined immunodeficiency bare-lymphocyte syndrome genes are associated with high mutational burden and disproportional neo-antigen rates

description: Data Set 1. Neoantigens predicted based on patient-specific HLA genotypes in colorectal, melanoma, gastric, and uterine cancers. (ZIP 63724 kb)
DOI: 10.14272/kiqbpexsazkvrr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C11H8N6/c1-8-6-11(14-16-13)15-17(8)10-4-2-9(7-12)3-5-10/h2-6H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 149.6, 142.7, 141.5, 133.2 (2C), 123.9 (2C), 118.2, 110.6, 100.0, 13.3.
DOI: 10.14272/kiqbpexsazkvrr-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C11H8N6/c1-8-6-11(14-16-13)15-17(8)10-4-2-9(7-12)3-5-10/h2-6H,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3135 (w), 3072 (w), 2921 (w), 2470 (vw), 2388 (vw), 2357 (vw), 2264 (vw), 2228 (m), 2121 (vs), 2051 (w), 1915 (vw), 1606 (m), 1581 (w), 1547 (s), 1511 (vs), 1476 (s), 1451 (vs), 1432 (vs), 1377 (vs), 1315 (w), 1298 (w), 1271 (w), 1238 (vs), 1181 (w), 1146 (w), 1111 (w), 1030 (w), 1014 (w), 977 (m), 843 (vs), 823 (w), 812 (w), 793 (m), 783 (vs), 722 (w), 693 (w), 677 (w), 654 (w), 620 (w), 575 (m), 560 (s), 547 (s), 530 (m), 518 (s), 500 (w), 458 (m), 404 (w) cm–1.
DOI: 10.14272/kiqbpexsazkvrr-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C11H8N6/c1-8-6-11(14-16-13)15-17(8)10-4-2-9(7-12)3-5-10/h2-6H,1H3

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 40 °C), m/z (%): 224 (23) [M]+, 196 (15), 130 (53), 102 (100), 75 (12), 58 (17).HRMS–EI (C11H8N6) (m/z): [M]+ Calcd 224.0805; Found 224.0803.
DOI: 10.14272/kiqbpexsazkvrr-uhfffaoysa-n.1
title: 4-(3-azido-5-methyl-1H-pyrazol-1-yl)benzonitrile
title: InChI=1S/C11H8N6/c1-8-6-11(14-16-13)15-17(8)10-4-2-9(7-12)3-5-10/h2-6H,1H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C11H8N6/c1-8-6-11(14-16-13)15-17(8)10-4-2-9(7-12)3-5-10/h2-6H,1H3, and canonical SMILES descriptor[cheminf_000007]: [N-]=[N+]=Nc1nn(c(c1)C)c1ccc(cc1)C#N, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-17843

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 94.1 - 95.4 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/kiqbpexsazkvrr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H8N6/c1-8-6-11(14-16-13)15-17(8)10-4-2-9(7-12)3-5-10/h2-6H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.78–7.75 (m, 2H), 7.64–7.61 (m, 2H), 5.93 (s, 1H), 2.42 (s, 3H).
DOI: 10.6084/m9.figshare.22767452.v1
title: Additional file 4 of Transcriptomic profiling of near-isogenic lines reveals candidate genes for a significant locus conferring metribuzin resistance in wheat

description: Supplementary Material 4
DOI: 10.14272/zhufvxocsymtkk-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C20H16N6/c1-15-7-9-16(10-8-15)12-25-13-18(11-21)20(23-25)26-14-19(22-24-26)17-5-3-2-4-6-17/h2-10,13-14H,12H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zhufvxocsymtkk-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C20H16N6/c1-15-7-9-16(10-8-15)12-25-13-18(11-21)20(23-25)26-14-19(22-24-26)17-5-3-2-4-6-17/h2-10,13-14H,12H2,1H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 341 (32) [M+1]+, 219 (15), 191 (16), 175 (10), 165 (14), 154 (31), 147 (33), 136 (33), 119 (41), 115 (31), 105 (68), 91 (100). HRMS–FAB (C20H17N6) (m/z): [M + H]+ Calcd 341.1509; Found 341.1508. Impurities: The higher masses (&lt;350) are probably impurities from the masss spectrometer.
DOI: 10.14272/zhufvxocsymtkk-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C20H16N6/c1-15-7-9-16(10-8-15)12-25-13-18(11-21)20(23-25)26-14-19(22-24-26)17-5-3-2-4-6-17/h2-10,13-14H,12H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/zhufvxocsymtkk-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C20H16N6/c1-15-7-9-16(10-8-15)12-25-13-18(11-21)20(23-25)26-14-19(22-24-26)17-5-3-2-4-6-17/h2-10,13-14H,12H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zhufvxocsymtkk-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H16N6/c1-15-7-9-16(10-8-15)12-25-13-18(11-21)20(23-25)26-14-19(22-24-26)17-5-3-2-4-6-17/h2-10,13-14H,12H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 148.1, 146.2, 139.5, 136.3, 130.1, 130.1 (2C), 129.6, 128.9 (2C), 128.7, 128.5 (2C), 126.1 (2C), 117.5, 111.2, 85.4, 57.3, 21.2.
DOI: 10.14272/zhufvxocsymtkk-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C20H16N6/c1-15-7-9-16(10-8-15)12-25-13-18(11-21)20(23-25)26-14-19(22-24-26)17-5-3-2-4-6-17/h2-10,13-14H,12H2,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/zhufvxocsymtkk-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H16N6/c1-15-7-9-16(10-8-15)12-25-13-18(11-21)20(23-25)26-14-19(22-24-26)17-5-3-2-4-6-17/h2-10,13-14H,12H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.40 (s, 1H), 7.94–7.91 (m, 2H), 7.82 (s, 1H), 7.49–7.45 (m, 2H), 7.41–7.37 (m, 1H), 7.25 (s, 4H), 5.32 (s, 2H), 2.39 (s, 3H).
DOI: 10.14272/zhufvxocsymtkk-uhfffaoysa-n.1
title: 1-(4-methylbenzyl)-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C20H16N6/c1-15-7-9-16(10-8-15)12-25-13-18(11-21)20(23-25)26-14-19(22-24-26)17-5-3-2-4-6-17/h2-10,13-14H,12H2,1H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C20H16N6/c1-15-7-9-16(10-8-15)12-25-13-18(11-21)20(23-25)26-14-19(22-24-26)17-5-3-2-4-6-17/h2-10,13-14H,12H2,1H3, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cn(nc1n1nnc(c1)c1ccccc1)Cc1ccc(cc1)C, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-18698

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 191.9 - 208.5 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/zhufvxocsymtkk-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C20H16N6/c1-15-7-9-16(10-8-15)12-25-13-18(11-21)20(23-25)26-14-19(22-24-26)17-5-3-2-4-6-17/h2-10,13-14H,12H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3143 (w), 2917 (w), 2853 (w), 2237 (m), 1655 (w), 1615 (w), 1557 (m), 1537 (s), 1514 (m), 1480 (m), 1470 (m), 1451 (m), 1419 (w), 1394 (w), 1360 (w), 1327 (m), 1307 (w), 1296 (w), 1231 (m), 1218 (w), 1204 (w), 1187 (w), 1142 (s), 1112 (w), 1091 (w), 1074 (w), 1035 (m), 1024 (w), 1013 (m), 990 (m), 965 (w), 953 (w), 948 (w), 921 (w), 846 (w), 830 (s), 810 (m), 759 (vs), 704 (m), 688 (vs), 639 (m), 619 (s), 578 (s), 518 (m), 501 (s), 482 (s), 442 (m), 399 (m), 384 (w) cm–1.
DOI: 10.14272/dwybpgpefgkmqs-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H15N7O2/c1-14-10-20(25-29(14)17-8-6-15(11-23)7-9-17)28-13-16(24-26-28)12-27-21(30)18-4-2-3-5-19(18)22(27)31/h2-10,13H,12H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/dwybpgpefgkmqs-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H15N7O2/c1-14-10-20(25-29(14)17-8-6-15(11-23)7-9-17)28-13-16(24-26-28)12-27-21(30)18-4-2-3-5-19(18)22(27)31/h2-10,13H,12H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 167.4 (2C), 146.5, 143.3, 142.8, 142.0, 134.4 (2C), 133.6 (2C), 131.7, 124.7 (2C), 123.2 (2C), 120.9, 118.2 (2C), 110.4, 99.7, 32.8, 12.6.
DOI: 10.14272/dwybpgpefgkmqs-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C22H15N7O2/c1-14-10-20(25-29(14)17-8-6-15(11-23)7-9-17)28-13-16(24-26-28)12-27-21(30)18-4-2-3-5-19(18)22(27)31/h2-10,13H,12H2,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/dwybpgpefgkmqs-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C22H15N7O2/c1-14-10-20(25-29(14)17-8-6-15(11-23)7-9-17)28-13-16(24-26-28)12-27-21(30)18-4-2-3-5-19(18)22(27)31/h2-10,13H,12H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/dwybpgpefgkmqs-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C22H15N7O2/c1-14-10-20(25-29(14)17-8-6-15(11-23)7-9-17)28-13-16(24-26-28)12-27-21(30)18-4-2-3-5-19(18)22(27)31/h2-10,13H,12H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3143 (w), 3131 (w), 3106 (w), 2958 (w), 2924 (w), 2223 (m), 1768 (m), 1713 (vs), 1605 (s), 1588 (s), 1568 (w), 1555 (s), 1540 (s), 1510 (vs), 1483 (w), 1466 (w), 1435 (m), 1398 (vs), 1366 (vs), 1344 (vs), 1319 (s), 1309 (s), 1273 (m), 1224 (vs), 1210 (m), 1191 (s), 1111 (s), 1085 (s), 1043 (vs), 1023 (m), 1011 (m), 994 (m), 956 (vs), 942 (vs), 892 (w), 843 (s), 834 (vs), 813 (vs), 793 (m), 751 (s), 720 (s), 711 (vs), 687 (m), 625 (vs), 582 (w), 568 (m), 548 (vs), 530 (vs), 500 (w), 482 (w), 473 (w), 439 (w), 419 (m), 409 (m), 399 (m), 387 (w), 375 (m) cm–1.
DOI: 10.14272/dwybpgpefgkmqs-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H15N7O2/c1-14-10-20(25-29(14)17-8-6-15(11-23)7-9-17)28-13-16(24-26-28)12-27-21(30)18-4-2-3-5-19(18)22(27)31/h2-10,13H,12H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)