cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/cnhrlryedlasiw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H12BrN5O2/c1-22-14(21)12-9-20(18-16-12)13-6-7-19(17-13)8-10-2-4-11(15)5-3-10/h2-7,9H,8H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.66 (s, 1H), 7.49–7.46 (m, 3H), 7.13 (d, J = 8.4 Hz, 2H), 6.75 (d, J = 2.4 Hz, 1H), 5.26 (s, 2H), 3.95 (s, 3H).
DOI: 10.14272/wjpcyfbjdhgftn-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C23H19F2N5O4/c1-3-34-23(32)19-12-29(11-14-8-17(24)10-18(25)9-14)27-21(19)30-13-20(26-28-30)15-4-6-16(7-5-15)22(31)33-2/h4-10,12-13H,3,11H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wjpcyfbjdhgftn-uhfffaoysa-n.1
title: ethyl 1-(3,5-difluorobenzyl)-3-(4-(4-(methoxycarbonyl)phenyl)-1H-1,2,3-triazol-1-yl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C23H19F2N5O4/c1-3-34-23(32)19-12-29(11-14-8-17(24)10-18(25)9-14)27-21(19)30-13-20(26-28-30)15-4-6-16(7-5-15)22(31)33-2/h4-10,12-13H,3,11H2,1-2H3

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/C23H19F2N5O4/c1-3-34-23(32)19-12-29(11-14-8-17(24)10-18(25)9-14)27-21(19)30-13-20(26-28-30)15-4-6-16(7-5-15)22(31)33-2/h4-10,12-13H,3,11H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1cn(nc1n1nnc(c1)c1ccc(cc1)C(=O)OC)Cc1cc(F)cc(c1)F, 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-19308

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 160.4 - 162.2 (°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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 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/wjpcyfbjdhgftn-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C23H19F2N5O4/c1-3-34-23(32)19-12-29(11-14-8-17(24)10-18(25)9-14)27-21(19)30-13-20(26-28-30)15-4-6-16(7-5-15)22(31)33-2/h4-10,12-13H,3,11H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wjpcyfbjdhgftn-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C23H19F2N5O4/c1-3-34-23(32)19-12-29(11-14-8-17(24)10-18(25)9-14)27-21(19)30-13-20(26-28-30)15-4-6-16(7-5-15)22(31)33-2/h4-10,12-13H,3,11H2,1-2H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 468 (100) [M+1]+, 439 (18), 307 (15), 154 (54), 136 (39), 127 (14), 107 (13), 91 (10), 89 (12).HRMS–FAB (C23H20O4N5F2) (m/z): [M + H]+ Calcd 468.1478; Found 468.1480.The higher masses are impurities from the device.
DOI: 10.14272/wjpcyfbjdhgftn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H19F2N5O4/c1-3-34-23(32)19-12-29(11-14-8-17(24)10-18(25)9-14)27-21(19)30-13-20(26-28-30)15-4-6-16(7-5-15)22(31)33-2/h4-10,12-13H,3,11H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 166.6, 163.2 (d, J = 251.2 Hz), 163.1 (d, J = 250.5 Hz), 160.7, 146.0, 144.7, 137.8, 137.8 (d, J = 18.5 Hz), 135.3, 134.4, 130.1, 129.6, 125.6, 122.8, 111.0 (dd, J = 7.7 Hz, J = 19.3 Hz, 2C), 108.4, 104.3 (d, J = 50.9 Hz), 104.3, 61.0, 56.0, 52.0, 14.0.
DOI: 10.14272/wjpcyfbjdhgftn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H19F2N5O4/c1-3-34-23(32)19-12-29(11-14-8-17(24)10-18(25)9-14)27-21(19)30-13-20(26-28-30)15-4-6-16(7-5-15)22(31)33-2/h4-10,12-13H,3,11H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.59 (s, 1H), 8.10–8.08 (m, 3H), 7.99–7.96 (m, 2H), 6.87–6.76 (m, 3H), 5.34 (s, 2H), 4.23 (q, J = 7.1 Hz, 2H), 3.91 (s, 3H), 1.23 (t, J = 7.2 Hz, 3H).
DOI: 10.14272/wjpcyfbjdhgftn-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C23H19F2N5O4/c1-3-34-23(32)19-12-29(11-14-8-17(24)10-18(25)9-14)27-21(19)30-13-20(26-28-30)15-4-6-16(7-5-15)22(31)33-2/h4-10,12-13H,3,11H2,1-2H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/wjpcyfbjdhgftn-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C23H19F2N5O4/c1-3-34-23(32)19-12-29(11-14-8-17(24)10-18(25)9-14)27-21(19)30-13-20(26-28-30)15-4-6-16(7-5-15)22(31)33-2/h4-10,12-13H,3,11H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/wjpcyfbjdhgftn-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C23H19F2N5O4/c1-3-34-23(32)19-12-29(11-14-8-17(24)10-18(25)9-14)27-21(19)30-13-20(26-28-30)15-4-6-16(7-5-15)22(31)33-2/h4-10,12-13H,3,11H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3128 (w), 1713 (w), 1696 (vs), 1618 (m), 1601 (s), 1544 (w), 1517 (s), 1493 (w), 1469 (m), 1439 (s), 1424 (w), 1397 (m), 1368 (w), 1353 (w), 1337 (w), 1313 (vs), 1298 (s), 1285 (vs), 1264 (s), 1211 (s), 1179 (m), 1164 (s), 1140 (w), 1115 (vs), 1082 (vs), 1021 (s), 1009 (vs), 1000 (vs), 977 (m), 960 (m), 943 (m), 878 (w), 858 (m), 846 (vs), 832 (s), 769 (vs), 710 (s), 696 (m), 686 (s), 652 (m), 633 (w), 611 (w), 598 (s), 565 (s), 534 (w), 521 (w), 509 (s), 475 (m), 458 (w), 422 (w), 415 (w), 390 (w), 381 (w) cm–1.
DOI: 10.14272/wjpcyfbjdhgftn-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C23H19F2N5O4/c1-3-34-23(32)19-12-29(11-14-8-17(24)10-18(25)9-14)27-21(19)30-13-20(26-28-30)15-4-6-16(7-5-15)22(31)33-2/h4-10,12-13H,3,11H2,1-2H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 19F NMR (376 MHz, ppm) δ = -107.70–-107.78 (m).
DOI: 10.14272/qrobbvjeuofhfj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C9H8N6O2/c1-6(16)17-5-8-4-15(14-12-8)9-7(2-10)3-11-13-9/h3-4H,5H2,1H3,(H,11,13)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 14.25 (s, 1H), 8.83 (s, 1H), 8.70 (s, 1H), 5.23 (s, 2H), 2.06 (s, 3H).
DOI: 10.14272/qrobbvjeuofhfj-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C9H8N6O2/c1-6(16)17-5-8-4-15(14-12-8)9-7(2-10)3-11-13-9/h3-4H,5H2,1H3,(H,11,13)

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/qrobbvjeuofhfj-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C9H8N6O2/c1-6(16)17-5-8-4-15(14-12-8)9-7(2-10)3-11-13-9/h3-4H,5H2,1H3,(H,11,13)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qrobbvjeuofhfj-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C9H8N6O2/c1-6(16)17-5-8-4-15(14-12-8)9-7(2-10)3-11-13-9/h3-4H,5H2,1H3,(H,11,13)

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/qrobbvjeuofhfj-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C9H8N6O2/c1-6(16)17-5-8-4-15(14-12-8)9-7(2-10)3-11-13-9/h3-4H,5H2,1H3,(H,11,13)

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 233 (86) [M+1]+, 231 (13), 219 (42), 191 (53), 175 (29), 161 (50), 159 (39), 154 (78), 147 (74), 145 (79), 136 (100), 109 (53), 95 (90), 91 (99).HRMS–FAB (C9H9O2N6) (m/z): [M + H]+ Calcd 233.0782; Found 233.0781.The higher masses are impurities from the device.
DOI: 10.14272/qrobbvjeuofhfj-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C9H8N6O2/c1-6(16)17-5-8-4-15(14-12-8)9-7(2-10)3-11-13-9/h3-4H,5H2,1H3,(H,11,13)

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3159 (w), 3126 (m), 3108 (w), 3030 (w), 2925 (m), 2907 (m), 2851 (m), 2809 (m), 2655 (w), 2245 (m), 1744 (vs), 1572 (w), 1541 (vs), 1446 (w), 1426 (w), 1408 (w), 1385 (m), 1368 (s), 1316 (w), 1281 (m), 1225 (vs), 1211 (vs), 1197 (vs), 1149 (s), 1079 (w), 1058 (m), 1043 (vs), 1027 (vs), 1011 (vs), 989 (vs), 963 (s), 929 (s), 844 (vs), 823 (vs), 772 (vs), 694 (s), 659 (w), 637 (m), 623 (m), 606 (m), 584 (m), 507 (s), 494 (w), 435 (m), 416 (w) cm–1.
DOI: 10.14272/qrobbvjeuofhfj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C9H8N6O2/c1-6(16)17-5-8-4-15(14-12-8)9-7(2-10)3-11-13-9/h3-4H,5H2,1H3,(H,11,13)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 170.1, 145.7, 143.0, 138.4, 123.4, 112.3, 83.8, 56.6, 20.6.
DOI: 10.14272/qrobbvjeuofhfj-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C9H8N6O2/c1-6(16)17-5-8-4-15(14-12-8)9-7(2-10)3-11-13-9/h3-4H,5H2,1H3,(H,11,13)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qrobbvjeuofhfj-uhfffaoysa-n.1
title: (1-(4-cyano-1H-pyrazol-3-yl)-1H-1,2,3-triazol-4-yl)methyl acetate
title: InChI=1S/C9H8N6O2/c1-6(16)17-5-8-4-15(14-12-8)9-7(2-10)3-11-13-9/h3-4H,5H2,1H3,(H,11,13)

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/C9H8N6O2/c1-6(16)17-5-8-4-15(14-12-8)9-7(2-10)3-11-13-9/h3-4H,5H2,1H3,(H,11,13), and canonical SMILES descriptor[cheminf_000007]: N#Cc1c[nH]nc1n1nnc(c1)COC(=O)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-18688

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 167.8 - 205.3 (°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: 10.6084/m9.figshare.8093348.v1
title: Additional file 4: of An extracted tetraploid wheat harbouring the BBAA component of common wheat shows anomalous shikimate and sucrose metabolism

description: Table S2. Contents and statistical information on metabolites differentially accumulated in 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). Only those metabolites with at least twofold difference between ETW and AL are listed. (XLSX 19 kb)
DOI: 10.14272/bwagqjoinmbvol-wukndpdisa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C 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 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 151.4, 138.0, 90.2, 58.0, 49.7, 46.7, 32.3 (2C), 24.8 (2C), 23.7 (2C), 19.1 (2C).
DOI: 10.14272/bwagqjoinmbvol-wukndpdisa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
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 distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bwagqjoinmbvol-wukndpdisa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
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 multiple bond coherence (HMBC)
DOI: 10.14272/jjsujdruqgtckx-bmradrmjsa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
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 heteronuclear multiple bond coherence (HMBC)
DOI: 10.6084/m9.figshare.8093360.v1
title: Additional file 6: of An extracted tetraploid wheat harbouring the BBAA component of common wheat shows anomalous shikimate and sucrose metabolism

description: Table S4. Abundance and statistical information on all differentially expressed proteins (DEP) between ETW and an extant tetraploid wheat line (line ALTAR81, genome BBAA). Only those proteins that showed at least a twofold difference were considered. Adjusted P value &lt;â 0.05. (XLSX 124 kb)
DOI: 10.6084/m9.figshare.8093366
title: Additional file 7: of An extracted tetraploid wheat harbouring the BBAA component of common wheat shows anomalous shikimate and sucrose metabolism

description: Table S5. Primer sequences for real-time PCR analysis. (XLS 33 kb)
DOI: 10.14272/bwagqjoinmbvol-wukndpdisa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
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 infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 2969 (m), 2953 (m), 2918 (m), 2868 (w), 2849 (w), 1519 (w), 1462 (s), 1415 (vs), 1381 (s), 1363 (vs), 1315 (w), 1252 (vs), 1222 (vs), 1203 (m), 1157 (vs), 1126 (s), 1101 (s), 1074 (m), 1045 (s), 1023 (vs), 941 (m), 905 (s), 860 (w), 837 (w), 761 (vs), 731 (m), 720 (m), 688 (w), 653 (m), 594 (m), 574 (w), 557 (s), 527 (m), 436 (w), 399 (w) cm–1.
DOI: 10.14272/jjsujdruqgtckx-bmradrmjsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
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 heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/jjsujdruqgtckx-bmradrmjsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C 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 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 162.0, 128.4, 92.4, 63.0, 48.3, 45.2, 32.7 (2C), 24.1 (2C), 23.9 (2C), 19.4 (2C).
DOI: 10.14272/bwagqjoinmbvol-wukndpdisa-n.1
title: (E)-1-cyclopentyl-5-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole
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: 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/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+, and canonical SMILES descriptor[cheminf_000007]: CC(N(C(C)C)/N=N/c1ccnn1C1CCCC1)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-19409

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 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/jjsujdruqgtckx-bmradrmjsa-n/chmo0000596.1
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: 10.6084/m9.figshare.8093426.v1
title: Additional file 2: of Hierarchical cooperation of transcription factors from integration analysis of DNA sequences, ChIP-Seq and ChIA-PET data

description: Illustration of the fused network communities of TFs and the overlapping communities of GM12878 cell line.Â Nine groups are calculated, and the specific list of TFs in each community is listed. (XLSX 10 kb)
DOI: 10.14272/jjsujdruqgtckx-bmradrmjsa-n/chmo0000470
title: mass spectrometry (MS) ()
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 mass spectrometry (MS)
 
 MS (EI, 70 eV, 60 °C), m/z (%): 263 (28) [M]+, 163 (100), 100 (11).HRMS–EI (C14H25N5) (m/z): [M]+ Calcd 263.2104; Found 263.2107.
DOI: 10.14272/jjsujdruqgtckx-bmradrmjsa-n.1
title: (E)-1-cyclopentyl-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole
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: 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/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+, and canonical SMILES descriptor[cheminf_000007]: CC(N(C(C)C)/N=N/c1ccn(n1)C1CCCC1)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-19400

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 80.0 - 86.3 (°C)
 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/bwagqjoinmbvol-wukndpdisa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
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 distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/jjsujdruqgtckx-bmradrmjsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
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 infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 2970 (m), 2956 (m), 2934 (w), 2870 (w), 2761 (vw), 2721 (vw), 2490 (vw), 1514 (w), 1468 (m), 1456 (m), 1439 (w), 1417 (vs), 1404 (vs), 1375 (m), 1361 (s), 1341 (s), 1313 (w), 1293 (w), 1241 (vs), 1225 (vs), 1193 (w), 1153 (vs), 1130 (s), 1096 (m), 1052 (s), 1030 (vs), 1003 (w), 994 (w), 941 (w), 908 (w), 877 (w), 832 (m), 752 (vs), 710 (w), 671 (w), 635 (w), 585 (w), 557 (m), 523 (w), 448 (vw), 414 (w), 382 (w) cm–1.