cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15468/dl.8wqer7
title: Occurrence Download

description: A dataset containing 84282226 species occurrences available in GBIF matching the query:
{
 "Country" : [
 "is United Kingdom of Great Britain and Northern Ireland"
 ]
}

 The dataset includes 84282226 records from 2412 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0240388-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/gqmyhpxvwduzcd-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C10H7ClN6O2/c1-6-4-10(13-15-12)14-16(6)9-3-2-7(17(18)19)5-8(9)11/h2-5H,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/gqmyhpxvwduzcd-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C10H7ClN6O2/c1-6-4-10(13-15-12)14-16(6)9-3-2-7(17(18)19)5-8(9)11/h2-5H,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.6084/m9.figshare.7576583.v1
title: Additional file 2: of Probe-based association analysis identifies several deletions associated with average daily gain in beef cattle

description: Gene annotation of duplications and deletions for overlapped genes, CDSs and exons. (XLSX 309 kb)
DOI: 10.14272/dmravmamslyebq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H18N6O2/c1-15-3-5-16(6-4-15)12-27-13-19(11-23)21(25-27)28-14-20(24-26-28)17-7-9-18(10-8-17)22(29)30-2/h3-10,13-14H,12H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.48 (s, 1H), 8.16–8.14 (m, 2H), 8.02–8.00 (m, 2H), 7.82 (s, 1H), 7.25 (s, 4H), 5.32 (s, 2H), 3.96 (s, 3H), 2.40 (s, 3H). Impurities: This spectrum contains water at 1.55 ppm and silicone grease at 0.08 ppm.
DOI: 10.14272/dmravmamslyebq-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C22H18N6O2/c1-15-3-5-16(6-4-15)12-27-13-19(11-23)21(25-27)28-14-20(24-26-28)17-7-9-18(10-8-17)22(29)30-2/h3-10,13-14H,12H2,1-2H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/dmravmamslyebq-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H18N6O2/c1-15-3-5-16(6-4-15)12-27-13-19(11-23)21(25-27)28-14-20(24-26-28)17-7-9-18(10-8-17)22(29)30-2/h3-10,13-14H,12H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/dmravmamslyebq-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H18N6O2/c1-15-3-5-16(6-4-15)12-27-13-19(11-23)21(25-27)28-14-20(24-26-28)17-7-9-18(10-8-17)22(29)30-2/h3-10,13-14H,12H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/dmravmamslyebq-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C22H18N6O2/c1-15-3-5-16(6-4-15)12-27-13-19(11-23)21(25-27)28-14-20(24-26-28)17-7-9-18(10-8-17)22(29)30-2/h3-10,13-14H,12H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/dmravmamslyebq-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C22H18N6O2/c1-15-3-5-16(6-4-15)12-27-13-19(11-23)21(25-27)28-14-20(24-26-28)17-7-9-18(10-8-17)22(29)30-2/h3-10,13-14H,12H2,1-2H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 399 (7) [M + H]+, 307 (29), 289 (12), 154 (100), 136 (67), 120 (11), 107 (21), 91 (16).HRMS–FAB (C22H19O2N6) (m/z): [M + H]+ Calcd 399.1564; Found 399.1562.
DOI: 10.6084/m9.figshare.7576592.v1
title: Additional file 3: of Probe-based association analysis identifies several deletions associated with average daily gain in beef cattle

description: Gene ontology (GO) enrichment using DAVID for CNVs. (XLSX 233 kb)
DOI: 10.14272/dmravmamslyebq-uhfffaoysa-n.1
title: methyl 4-(1-(4-cyano-1-(4-methylbenzyl)-1H-pyrazol-3-yl)-1H-1,2,3-triazol-4-yl)benzoate
title: InChI=1S/C22H18N6O2/c1-15-3-5-16(6-4-15)12-27-13-19(11-23)21(25-27)28-14-20(24-26-28)17-7-9-18(10-8-17)22(29)30-2/h3-10,13-14H,12H2,1-2H3

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/C22H18N6O2/c1-15-3-5-16(6-4-15)12-27-13-19(11-23)21(25-27)28-14-20(24-26-28)17-7-9-18(10-8-17)22(29)30-2/h3-10,13-14H,12H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1)c1nnn(c1)c1nn(cc1C#N)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-17876

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 259.1 - 265.1 (°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: 10.14272/dmravmamslyebq-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H18N6O2/c1-15-3-5-16(6-4-15)12-27-13-19(11-23)21(25-27)28-14-20(24-26-28)17-7-9-18(10-8-17)22(29)30-2/h3-10,13-14H,12H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 166.7 (Cq), 147.1 (Cq), 146.0 (Cq), 139.6 (Cq), 136.4 (CH), 133.9 (Cq), 130.3 (CH, 2C), 130.2 (Cq), 130.1 (CH, 2C), 130.0 (Cq), 128.6 (CH, 2C), 125.9 (CH, 2C), 118.4 (CH), 85.6 (Cq), 77.2 (Cq), 57.4 (CH2), 52.2 (CH3), 21.2 (CH3).
DOI: 10.14272/dmravmamslyebq-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C22H18N6O2/c1-15-3-5-16(6-4-15)12-27-13-19(11-23)21(25-27)28-14-20(24-26-28)17-7-9-18(10-8-17)22(29)30-2/h3-10,13-14H,12H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3131 (w), 2237 (m), 1703 (s), 1612 (w), 1555 (s), 1544 (s), 1514 (w), 1483 (w), 1435 (m), 1418 (w), 1392 (w), 1364 (vw), 1339 (w), 1306 (vw), 1276 (s), 1245 (s), 1204 (m), 1190 (w), 1173 (m), 1145 (s), 1105 (s), 1088 (s), 1028 (m), 1009 (s), 989 (m), 959 (m), 874 (m), 863 (m), 853 (m), 824 (m), 798 (w), 764 (vs), 710 (s), 691 (s), 636 (w), 622 (w), 586 (s), 526 (w), 510 (m), 503 (m), 482 (s), 402 (w) cm–1.
DOI: 10.6084/m9.figshare.7576613
title: Additional file 6: of Probe-based association analysis identifies several deletions associated with average daily gain in beef cattle

description: Primers information and qPCR validations of seven CNVs. (XLSX 11 kb)
DOI: 10.14272/btypctnihdbbsh-uhfffaoysa-n.1
title: 1-(5-methyl-1H-pyrazol-3-yl)-4-phenyl-1H-1,2,3-triazole
title: InChI=1S/C12H11N5/c1-9-7-12(15-13-9)17-8-11(14-16-17)10-5-3-2-4-6-10/h2-8H,1H3,(H,13,15)

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/C12H11N5/c1-9-7-12(15-13-9)17-8-11(14-16-17)10-5-3-2-4-6-10/h2-8H,1H3,(H,13,15), and canonical SMILES descriptor[cheminf_000007]: Cc1[nH]nc(c1)n1nnc(c1)c1ccccc1, 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-17774

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 174.0 - 176.0 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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: 10.14272/btypctnihdbbsh-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H11N5/c1-9-7-12(15-13-9)17-8-11(14-16-17)10-5-3-2-4-6-10/h2-8H,1H3,(H,13,15)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 12.97 (s, 1H), 9.05 (s, 1H), 7.99 (d, J = 7.3 Hz, 2H), 7.46 (t, J = 7.6 Hz, 2H), 7.36 (t, J = 7.4 Hz, 1H), 6.51 (s, 1H), 2.33 (s, 3H). Impurities: water at 3.39 ppm.
DOI: 10.14272/btypctnihdbbsh-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H11N5/c1-9-7-12(15-13-9)17-8-11(14-16-17)10-5-3-2-4-6-10/h2-8H,1H3,(H,13,15)

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3189 (w), 3143 (w), 3114 (w), 3057 (w), 2982 (w), 2958 (w), 2922 (w), 2861 (w), 2751 (w), 1584 (w), 1557 (w), 1537 (m), 1490 (w), 1479 (m), 1449 (m), 1366 (w), 1302 (w), 1224 (w), 1194 (w), 1180 (w), 1143 (vw), 1074 (w), 1054 (m), 1037 (w), 1027 (w), 1011 (m), 979 (w), 945 (m), 914 (w), 813 (m), 805 (m), 761 (vs), 707 (w), 691 (vs), 671 (s), 654 (w), 618 (w), 535 (w), 504 (m), 497 (w), 422 (w), 391 (w) cm–1.
DOI: 10.14272/btypctnihdbbsh-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H11N5/c1-9-7-12(15-13-9)17-8-11(14-16-17)10-5-3-2-4-6-10/h2-8H,1H3,(H,13,15)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/btypctnihdbbsh-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C12H11N5/c1-9-7-12(15-13-9)17-8-11(14-16-17)10-5-3-2-4-6-10/h2-8H,1H3,(H,13,15)

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/btypctnihdbbsh-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C12H11N5/c1-9-7-12(15-13-9)17-8-11(14-16-17)10-5-3-2-4-6-10/h2-8H,1H3,(H,13,15)

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/btypctnihdbbsh-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H11N5/c1-9-7-12(15-13-9)17-8-11(14-16-17)10-5-3-2-4-6-10/h2-8H,1H3,(H,13,15)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 146.6 (Cq), 146.0 (Cq), 141.1 (Cq), 130.2 (Cq), 128.9 (CH, 2C), 128.1 (CH), 125.4 (CH, 2C), 118.8 (CH), 95.5 (CH), 10.6 (CH3).
DOI: 10.14272/btypctnihdbbsh-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C12H11N5/c1-9-7-12(15-13-9)17-8-11(14-16-17)10-5-3-2-4-6-10/h2-8H,1H3,(H,13,15)

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 130 °C), m/z (%): 225 (9) [M]+, 197 (100), 182 (16), 168 (15), 156 (34), 129 (14), 116 (22), 102 (44), 89 (32), 63 (11).HRMS–EI (C12H11N5) (m/z): [M]+ Calcd 225.1009; Found 225.1008.
DOI: 10.14272/btypctnihdbbsh-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H11N5/c1-9-7-12(15-13-9)17-8-11(14-16-17)10-5-3-2-4-6-10/h2-8H,1H3,(H,13,15)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nasfabbfahtriz-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C18H13ClN6O2/c1-12-9-18(23-11-16(20-22-23)13-5-3-2-4-6-13)21-24(12)17-8-7-14(25(26)27)10-15(17)19/h2-11H,1H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 381/383 (55/19) [M+1]+, 154 (11), 136 (13), 133 (100), 91 (25).HRMS–FAB (C18H14O2N6Cl) (m/z): [M + H]+ Calcd 381.0861; Found 381.0860.
DOI: 10.14272/nasfabbfahtriz-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H13ClN6O2/c1-12-9-18(23-11-16(20-22-23)13-5-3-2-4-6-13)21-24(12)17-8-7-14(25(26)27)10-15(17)19/h2-11H,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nasfabbfahtriz-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H13ClN6O2/c1-12-9-18(23-11-16(20-22-23)13-5-3-2-4-6-13)21-24(12)17-8-7-14(25(26)27)10-15(17)19/h2-11H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.47 (d, J = 2.4 Hz, 1H), 8.43 (s, 1H), 8.31 (dd, J = 2.4 Hz, J = 8.7 Hz, 1H), 7.90–7.87 (m, 2H), 7.71 (d, J = 8.7 Hz, 1H), 7.46–7.42 (m, 2H), 7.37–7.33 (m, 1H), 6.83 (d, J = 0.6 Hz, 1H), 2.27 (d, J = 0.5 Hz, 3H). Impurities: cyclohexane at 1.42 ppm.
DOI: 10.14272/nasfabbfahtriz-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H13ClN6O2/c1-12-9-18(23-11-16(20-22-23)13-5-3-2-4-6-13)21-24(12)17-8-7-14(25(26)27)10-15(17)19/h2-11H,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nasfabbfahtriz-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C18H13ClN6O2/c1-12-9-18(23-11-16(20-22-23)13-5-3-2-4-6-13)21-24(12)17-8-7-14(25(26)27)10-15(17)19/h2-11H,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3155 (m), 3109 (w), 3072 (w), 3043 (w), 2953 (w), 2924 (w), 2870 (w), 2853 (w), 1599 (vw), 1584 (w), 1567 (s), 1537 (s), 1520 (vs), 1493 (vs), 1480 (vs), 1465 (m), 1446 (s), 1374 (m), 1350 (vs), 1290 (m), 1234 (s), 1177 (w), 1163 (w), 1136 (w), 1122 (m), 1101 (w), 1074 (m), 1061 (m), 1034 (s), 1026 (s), 1011 (s), 987 (m), 970 (m), 941 (s), 912 (m), 902 (s), 887 (s), 840 (s), 817 (m), 789 (vs), 772 (s), 762 (vs), 748 (vs), 722 (vs), 705 (s), 691 (vs), 681 (vs), 670 (s), 652 (m), 633 (m), 619 (w), 601 (w), 582 (m), 554 (m), 523 (m), 507 (m), 494 (s), 460 (m), 448 (m), 424 (m), 415 (w), 404 (w), 395 (m), 375 (w) cm–1.
DOI: 10.14272/nasfabbfahtriz-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H13ClN6O2/c1-12-9-18(23-11-16(20-22-23)13-5-3-2-4-6-13)21-24(12)17-8-7-14(25(26)27)10-15(17)19/h2-11H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 148.4 (Cq), 147.9 (Cq), 147.8 (Cq), 143.5 (Cq), 141.5 (Cq), 133.8 (CH), 130.7 (Cq), 130.0 (Cq), 128.8 (CH, 2C), 128.4 (CH), 125.8 (CH), 125.8 (CH, 2C), 122.8 (CH), 116.8 (CH), 98.3 (CH), 11.7 (CH3). Impurities: cyclohexane at 26.9 ppm.
DOI: 10.14272/nasfabbfahtriz-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C18H13ClN6O2/c1-12-9-18(23-11-16(20-22-23)13-5-3-2-4-6-13)21-24(12)17-8-7-14(25(26)27)10-15(17)19/h2-11H,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/nasfabbfahtriz-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C18H13ClN6O2/c1-12-9-18(23-11-16(20-22-23)13-5-3-2-4-6-13)21-24(12)17-8-7-14(25(26)27)10-15(17)19/h2-11H,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/nasfabbfahtriz-uhfffaoysa-n.1
title: 1-(1-(2-chloro-4-nitrophenyl)-5-methyl-1H-pyrazol-3-yl)-4-phenyl-1H-1,2,3-triazole
title: InChI=1S/C18H13ClN6O2/c1-12-9-18(23-11-16(20-22-23)13-5-3-2-4-6-13)21-24(12)17-8-7-14(25(26)27)10-15(17)19/h2-11H,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/C18H13ClN6O2/c1-12-9-18(23-11-16(20-22-23)13-5-3-2-4-6-13)21-24(12)17-8-7-14(25(26)27)10-15(17)19/h2-11H,1H3, and canonical SMILES descriptor[cheminf_000007]: Clc1cc(ccc1n1nc(cc1C)n1nnc(c1)c1ccccc1)[N+](=O)[O-], 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-18151

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 200.0 - 202.0 (°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: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/vtypyireekhmkl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C21H18BrN5O2/c1-2-29-21(28)18-13-26(12-15-8-10-17(22)11-9-15)24-20(18)27-14-19(23-25-27)16-6-4-3-5-7-16/h3-11,13-14H,2,12H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 160.8 (Cq), 147.0 (Cq), 144.7 (Cq), 134.8 (CH), 133.0 (Cq), 132.3 (CH, 2C), 130.2 (Cq), 130.0 (CH, 2C), 128.8 (CH, 2C), 128.2 (CH), 125.9 (CH, 2C), 123.1 (Cq), 121.9 (CH), 108.2 (Cq), 60.9 (CH2), 56.4 (CH2), 14.1 (CH3).
DOI: 10.6084/m9.figshare.7576670.v1
title: Additional file 1: of Banana sRNAome and degradome identify microRNAs functioning in differential responses to temperature stress

description: Table S1. Statistics of sRNA sequences from banana. Table S2. Summary of known miRNAs in banana. Table S3. Summary of species-specific miRNAs in banana. Table S4. Summary of differentially expressed miRNAs in respond to temperature stress in banana. Table S5. Target genes of known miRNAs in banana. Table S6. PHAS loci in banana. Table S7. Probes for RNA gel blot and primers for qPCR and RLM-5â -RACE. (XLSX 83 kb)
DOI: 10.14272/vtypyireekhmkl-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C21H18BrN5O2/c1-2-29-21(28)18-13-26(12-15-8-10-17(22)11-9-15)24-20(18)27-14-19(23-25-27)16-6-4-3-5-7-16/h3-11,13-14H,2,12H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/vtypyireekhmkl-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C21H18BrN5O2/c1-2-29-21(28)18-13-26(12-15-8-10-17(22)11-9-15)24-20(18)27-14-19(23-25-27)16-6-4-3-5-7-16/h3-11,13-14H,2,12H2,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/vtypyireekhmkl-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C21H18BrN5O2/c1-2-29-21(28)18-13-26(12-15-8-10-17(22)11-9-15)24-20(18)27-14-19(23-25-27)16-6-4-3-5-7-16/h3-11,13-14H,2,12H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3138 (w), 3091 (w), 3031 (w), 2993 (w), 2976 (w), 2966 (w), 2948 (w), 2928 (w), 2853 (w), 2122 (w), 1703 (vs), 1553 (vs), 1533 (vs), 1487 (m), 1477 (s), 1459 (w), 1448 (m), 1438 (m), 1407 (w), 1394 (w), 1370 (m), 1356 (w), 1337 (m), 1299 (w), 1259 (vs), 1237 (s), 1214 (m), 1184 (m), 1171 (vs), 1123 (s), 1086 (s), 1071 (s), 1035 (vs), 1020 (vs), 1010 (vs), 983 (m), 973 (m), 965 (m), 915 (w), 867 (w), 856 (w), 841 (s), 827 (m), 802 (m), 772 (vs), 762 (vs), 755 (vs), 710 (w), 691 (vs), 666 (s), 652 (m), 630 (w), 611 (w), 598 (m), 527 (w), 509 (s), 479 (s), 459 (w), 429 (w), 422 (w), 404 (w), 392 (w), 375 (m) cm–1.
DOI: 10.14272/vtypyireekhmkl-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C21H18BrN5O2/c1-2-29-21(28)18-13-26(12-15-8-10-17(22)11-9-15)24-20(18)27-14-19(23-25-27)16-6-4-3-5-7-16/h3-11,13-14H,2,12H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/vtypyireekhmkl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C21H18BrN5O2/c1-2-29-21(28)18-13-26(12-15-8-10-17(22)11-9-15)24-20(18)27-14-19(23-25-27)16-6-4-3-5-7-16/h3-11,13-14H,2,12H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.46 (s, 1H), 7.98 (s, 1H), 7.92–7.89 (m, 2H), 7.54–7.51 (m, 2H), 7.46–7.42 (m, 2H), 7.37–7.33 (m, 1H), 7.24–7.21 (m, 2H), 5.30 (s, 2H), 4.22 (q, J = 7.1 Hz, 2H), 1.23 (t, J = 7.1 Hz, 3H).
DOI: 10.14272/vtypyireekhmkl-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C21H18BrN5O2/c1-2-29-21(28)18-13-26(12-15-8-10-17(22)11-9-15)24-20(18)27-14-19(23-25-27)16-6-4-3-5-7-16/h3-11,13-14H,2,12H2,1H3

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