cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/gfunaxvzsjsisa-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C15H14N6O4/c1-10-7-15(19-8-12(16-18-19)9-25-11(2)22)17-20(10)13-3-5-14(6-4-13)21(23)24/h3-8H,9H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3138 (w), 3116 (w), 3091 (w), 2955 (w), 2921 (m), 2851 (w), 1721 (s), 1609 (w), 1594 (m), 1574 (m), 1561 (m), 1541 (m), 1511 (s), 1499 (vs), 1479 (s), 1451 (w), 1419 (w), 1380 (m), 1361 (m), 1333 (vs), 1312 (vs), 1254 (vs), 1230 (vs), 1190 (s), 1174 (s), 1132 (m), 1113 (s), 1081 (s), 1048 (s), 1023 (vs), 992 (s), 967 (vs), 941 (vs), 925 (vs), 850 (vs), 819 (s), 798 (vs), 766 (m), 751 (vs), 738 (m), 704 (m), 683 (s), 652 (w), 632 (w), 615 (s), 579 (m), 528 (m), 516 (s), 500 (m), 486 (m), 422 (m), 398 (w), 382 (w), 375 (w) cm–1.
DOI: 10.14272/gfunaxvzsjsisa-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C15H14N6O4/c1-10-7-15(19-8-12(16-18-19)9-25-11(2)22)17-20(10)13-3-5-14(6-4-13)21(23)24/h3-8H,9H2,1-2H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 343 (7) [M + H]+, 219 (22), 203 (12), 191 (25), 175 (16), 159 (26), 154 (44), 147 (43), 136 (46), 115 (38), 105 (50), 91 (100).HRMS–FAB (C15H15O4N6) (m/z): [M + H]+ Calcd 343.1149; Found 343.1150.The higher masses are impurities from the device.
DOI: 10.14272/gfunaxvzsjsisa-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C15H14N6O4/c1-10-7-15(19-8-12(16-18-19)9-25-11(2)22)17-20(10)13-3-5-14(6-4-13)21(23)24/h3-8H,9H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 170.8 (Cq), 147.6 (Cq), 146.6 (Cq), 143.9 (Cq), 143.3 (Cq), 142.0 (Cq), 124.9 (CH, 2C), 124.4 (CH, 2C), 121.2 (CH), 100.4 (CH), 57.4 (CH2), 20.8 (CH3), 13.4 (CH3).
DOI: 10.14272/gfunaxvzsjsisa-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C15H14N6O4/c1-10-7-15(19-8-12(16-18-19)9-25-11(2)22)17-20(10)13-3-5-14(6-4-13)21(23)24/h3-8H,9H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.6084/m9.figshare.7576805.v1
title: Additional file 16: of The genome-wide transcriptional consequences of the nullisomic-tetrasomic stocks for homoeologous group 7 in bread wheat

description: The GO enrichment for the N7AT7B-specific down- or up-regulated expressed genes in N7A stocks. (XLS 40 kb)
DOI: 10.14272/gfunaxvzsjsisa-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C15H14N6O4/c1-10-7-15(19-8-12(16-18-19)9-25-11(2)22)17-20(10)13-3-5-14(6-4-13)21(23)24/h3-8H,9H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.43–8.39 (m, 2H), 8.32 (s, 1H), 7.76–7.73 (m, 2H), 6.82 (d, J = 0.7 Hz, 1H), 5.31 (s, 2H), 2.55 (s, 3H), 2.11 (s, 3H). Impurities: 1.45–1.19 and 0.92 – 0.81 ppm (grease).
DOI: 10.14272/gfunaxvzsjsisa-uhfffaoysa-n.1
title: (1-(5-methyl-1-(4-nitrophenyl)-1H-pyrazol-3-yl)-1H-1,2,3-triazol-4-yl)methyl acetate
title: InChI=1S/C15H14N6O4/c1-10-7-15(19-8-12(16-18-19)9-25-11(2)22)17-20(10)13-3-5-14(6-4-13)21(23)24/h3-8H,9H2,1-2H3

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/C15H14N6O4/c1-10-7-15(19-8-12(16-18-19)9-25-11(2)22)17-20(10)13-3-5-14(6-4-13)21(23)24/h3-8H,9H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CC(=O)OCc1nnn(c1)c1nn(c(c1)C)c1ccc(cc1)[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-18271

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 217.0 - 253.0 (°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:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 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/gfunaxvzsjsisa-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C15H14N6O4/c1-10-7-15(19-8-12(16-18-19)9-25-11(2)22)17-20(10)13-3-5-14(6-4-13)21(23)24/h3-8H,9H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/jcvtztzcopfhml-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H17ClN6O2/c1-3-4-5-12-10-21(20-18-12)16-8-11(2)22(19-16)15-7-6-13(23(24)25)9-14(15)17/h6-10H,3-5H2,1-2H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 361/363 (100/35) [M+1]+, 345 (10), 333 (11), 315 (16), 133 (24).HRMS–FAB (C16H18O2N6Cl) (m/z): [M + H]+ Calcd 361.1174; Found 361.1176.
DOI: 10.14272/jcvtztzcopfhml-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H17ClN6O2/c1-3-4-5-12-10-21(20-18-12)16-8-11(2)22(19-16)15-7-6-13(23(24)25)9-14(15)17/h6-10H,3-5H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3150 (vw), 3111 (vw), 3091 (vw), 2956 (w), 2929 (w), 2870 (w), 2860 (w), 1604 (w), 1587 (w), 1567 (s), 1550 (s), 1531 (vs), 1497 (vs), 1466 (m), 1443 (m), 1404 (w), 1367 (m), 1346 (vs), 1293 (m), 1217 (s), 1170 (w), 1136 (m), 1119 (m), 1072 (m), 1037 (vs), 1013 (s), 986 (w), 945 (s), 887 (s), 840 (m), 785 (s), 773 (vs), 748 (s), 724 (m), 700 (w), 688 (w), 664 (w), 645 (w), 575 (w), 554 (w), 534 (w), 484 (w), 462 (w), 450 (w), 425 (w), 411 (w), 387 (w), 377 (w) cm–1.
DOI: 10.14272/jcvtztzcopfhml-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H17ClN6O2/c1-3-4-5-12-10-21(20-18-12)16-8-11(2)22(19-16)15-7-6-13(23(24)25)9-14(15)17/h6-10H,3-5H2,1-2H3

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), 8.31 (dd, J = 2.5 Hz, J = 8.6 Hz, 1H), 7.93 (s, 1H), 7.69 (d, J = 8.7 Hz, 1H), 6.78 (d, J = 0.6 Hz, 1H), 2.79 (t, J = 7.6 Hz, 2H), 2.27 (d, J = 0.5 Hz, 3H), 1.73–1.66 (m, 2H), 1.41 (h, J = 7.3 Hz, 2H), 0.93 (t, J = 7.3 Hz, 3H).Impurities: 5.30 ppm (dichloromethane).
DOI: 10.14272/jcvtztzcopfhml-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H17ClN6O2/c1-3-4-5-12-10-21(20-18-12)16-8-11(2)22(19-16)15-7-6-13(23(24)25)9-14(15)17/h6-10H,3-5H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 148.7 (Cq), 148.4 (Cq), 148.2 (Cq), 143.4 (Cq), 141.7 (Cq), 133.9 (Cq), 130.8 (CH), 125.8 (CH), 122.8 (CH), 118.1 (CH), 98.3 (CH), 31.3 (CH2), 25.2 (CH2), 22.2 (CH2), 13.8 (CH3), 11.7 (CH3). Impurities: 53.4 (dichloromethane).
DOI: 10.14272/jcvtztzcopfhml-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C16H17ClN6O2/c1-3-4-5-12-10-21(20-18-12)16-8-11(2)22(19-16)15-7-6-13(23(24)25)9-14(15)17/h6-10H,3-5H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/jcvtztzcopfhml-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H17ClN6O2/c1-3-4-5-12-10-21(20-18-12)16-8-11(2)22(19-16)15-7-6-13(23(24)25)9-14(15)17/h6-10H,3-5H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/jcvtztzcopfhml-uhfffaoysa-n.1
title: 4-butyl-1-(1-(2-chloro-4-nitrophenyl)-5-methyl-1H-pyrazol-3-yl)-1H-1,2,3-triazole
title: InChI=1S/C16H17ClN6O2/c1-3-4-5-12-10-21(20-18-12)16-8-11(2)22(19-16)15-7-6-13(23(24)25)9-14(15)17/h6-10H,3-5H2,1-2H3

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/C16H17ClN6O2/c1-3-4-5-12-10-21(20-18-12)16-8-11(2)22(19-16)15-7-6-13(23(24)25)9-14(15)17/h6-10H,3-5H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CCCCc1nnn(c1)c1nn(c(c1)C)c1ccc(cc1Cl)[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-18281

 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/jcvtztzcopfhml-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H17ClN6O2/c1-3-4-5-12-10-21(20-18-12)16-8-11(2)22(19-16)15-7-6-13(23(24)25)9-14(15)17/h6-10H,3-5H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/jcvtztzcopfhml-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C16H17ClN6O2/c1-3-4-5-12-10-21(20-18-12)16-8-11(2)22(19-16)15-7-6-13(23(24)25)9-14(15)17/h6-10H,3-5H2,1-2H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/fglokngzlsdwmz-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H20N6/c1-3-4-5-17-13-24(22-20-17)18-16(10-19)12-23(21-18)11-15-8-6-14(2)7-9-15/h6-9,12-13H,3-5,11H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.6084/m9.figshare.7576832.v1
title: Additional file 21: of The genome-wide transcriptional consequences of the nullisomic-tetrasomic stocks for homoeologous group 7 in bread wheat

description: The GO enrichment for the N7DT7B-specific down- or up-regulated expressed genes in N7D stocks. (XLS 57 kb)
DOI: 10.14272/fglokngzlsdwmz-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C18H20N6/c1-3-4-5-17-13-24(22-20-17)18-16(10-19)12-23(21-18)11-15-8-6-14(2)7-9-15/h6-9,12-13H,3-5,11H2,1-2H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/fglokngzlsdwmz-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C18H20N6/c1-3-4-5-17-13-24(22-20-17)18-16(10-19)12-23(21-18)11-15-8-6-14(2)7-9-15/h6-9,12-13H,3-5,11H2,1-2H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 321 (100) [M+1]+, 105 (66).HRMS–FAB (C18H21N6) (m/z): [M + H]+ Calcd 321.1822; Found 321.1821.
DOI: 10.14272/fglokngzlsdwmz-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H20N6/c1-3-4-5-17-13-24(22-20-17)18-16(10-19)12-23(21-18)11-15-8-6-14(2)7-9-15/h6-9,12-13H,3-5,11H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.91 (t, J = 0.7 Hz, 1H), 7.81 (s, 1H), 7.22 (s, 4H), 5.29 (s, 2H), 2.80 (t, J = 7.5 Hz, 2H), 2.38 (s, 3H), 1.75–1.68 (m, 2H), 1.47–1.37 (m, 2H), 0.95 (t, J = 7.3 Hz, 3H). Impurities: 1.47 ppm (cyclohexane).
DOI: 10.14272/fglokngzlsdwmz-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C18H20N6/c1-3-4-5-17-13-24(22-20-17)18-16(10-19)12-23(21-18)11-15-8-6-14(2)7-9-15/h6-9,12-13H,3-5,11H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3159 (w), 3123 (w), 2953 (m), 2929 (m), 2870 (w), 2237 (s), 1615 (vw), 1555 (vs), 1540 (vs), 1516 (s), 1466 (w), 1455 (m), 1436 (m), 1429 (m), 1401 (w), 1380 (w), 1367 (w), 1346 (m), 1309 (w), 1300 (w), 1275 (w), 1247 (w), 1220 (m), 1204 (w), 1171 (w), 1154 (vs), 1112 (w), 1031 (vs), 1009 (m), 982 (s), 959 (w), 933 (w), 851 (w), 829 (s), 802 (w), 790 (w), 768 (vs), 754 (s), 735 (w), 694 (s), 671 (w), 642 (s), 581 (m), 521 (w), 501 (m), 473 (m), 433 (w), 390 (w), 380 (w) cm–1.
DOI: 10.14272/fglokngzlsdwmz-uhfffaoysa-n.1
title: 3-(4-butyl-1H-1,2,3-triazol-1-yl)-1-(4-methylbenzyl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C18H20N6/c1-3-4-5-17-13-24(22-20-17)18-16(10-19)12-23(21-18)11-15-8-6-14(2)7-9-15/h6-9,12-13H,3-5,11H2,1-2H3

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/C18H20N6/c1-3-4-5-17-13-24(22-20-17)18-16(10-19)12-23(21-18)11-15-8-6-14(2)7-9-15/h6-9,12-13H,3-5,11H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CCCCc1nnn(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-18291

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 89.0 - 89.6 (°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/fglokngzlsdwmz-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H20N6/c1-3-4-5-17-13-24(22-20-17)18-16(10-19)12-23(21-18)11-15-8-6-14(2)7-9-15/h6-9,12-13H,3-5,11H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 148.8 (Cq), 146.4 (Cq), 139.3 (Cq), 136.2 (CH), 130.2 (Cq), 130.0 (CH, 2C), 128.5 (CH, 2C), 119.0 (CH), 111.4 (Cq), 85.1 (Cq), 57.2 (CH2), 31.2 (CH2), 25.1 (CH2), 22.2 (CH2), 21.2 (CH3), 13.8 (CH3). Impurities: 26.9 ppm (cyclohexane).
DOI: 10.14272/fglokngzlsdwmz-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H20N6/c1-3-4-5-17-13-24(22-20-17)18-16(10-19)12-23(21-18)11-15-8-6-14(2)7-9-15/h6-9,12-13H,3-5,11H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fglokngzlsdwmz-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C18H20N6/c1-3-4-5-17-13-24(22-20-17)18-16(10-19)12-23(21-18)11-15-8-6-14(2)7-9-15/h6-9,12-13H,3-5,11H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.6084/m9.figshare.7576844.v1
title: Additional file 3: of The genome-wide transcriptional consequences of the nullisomic-tetrasomic stocks for homoeologous group 7 in bread wheat

description: Table S1. The mapping information of the transcriptomes with only one hit loci referred to the CS genome in the NT stocks for group 7 and CS. (XLS 20 kb)
DOI: 10.6084/m9.figshare.7576847
title: Additional file 4: of The genome-wide transcriptional consequences of the nullisomic-tetrasomic stocks for homoeologous group 7 in bread wheat

description: Table S2. The expressed genes in the NT stocks for group 7 and CS. (XLS 25 kb)
DOI: 10.6084/m9.figshare.7576847.v1
title: Additional file 4: of The genome-wide transcriptional consequences of the nullisomic-tetrasomic stocks for homoeologous group 7 in bread wheat

description: Table S2. The expressed genes in the NT stocks for group 7 and CS. (XLS 25 kb)
DOI: 10.14272/pihycvsewqezee-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H21N7/c1-16-4-6-17(7-5-16)13-28-14-19(12-23)22(25-28)29-15-21(24-26-29)18-8-10-20(11-9-18)27(2)3/h4-11,14-15H,13H2,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/pihycvsewqezee-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H21N7/c1-16-4-6-17(7-5-16)13-28-14-19(12-23)22(25-28)29-15-21(24-26-29)18-8-10-20(11-9-18)27(2)3/h4-11,14-15H,13H2,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.22 (s, 1H), 7.82 (s, 1H), 7.79–7.75 (m, 2H), 7.22 (s, 4H), 6.79–6.76 (m, 2H), 5.29 (s, 2H), 3.00 (s, 6H), 2.37 (s, 3H). Impurities: 1.30–1.21 ppm (grease)
DOI: 10.14272/pihycvsewqezee-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C22H21N7/c1-16-4-6-17(7-5-16)13-28-14-19(12-23)22(25-28)29-15-21(24-26-29)18-8-10-20(11-9-18)27(2)3/h4-11,14-15H,13H2,1-3H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/pihycvsewqezee-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C22H21N7/c1-16-4-6-17(7-5-16)13-28-14-19(12-23)22(25-28)29-15-21(24-26-29)18-8-10-20(11-9-18)27(2)3/h4-11,14-15H,13H2,1-3H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 2944 (w), 2917 (w), 2887 (w), 2850 (w), 2806 (w), 2241 (w), 1618 (s), 1575 (w), 1560 (s), 1544 (s), 1502 (vs), 1483 (s), 1439 (m), 1431 (m), 1392 (w), 1354 (s), 1334 (s), 1298 (w), 1255 (w), 1231 (s), 1210 (w), 1197 (s), 1164 (m), 1142 (vs), 1119 (m), 1091 (w), 1060 (w), 1031 (vs), 1016 (s), 989 (s), 963 (m), 943 (m), 874 (w), 851 (m), 827 (vs), 805 (m), 778 (vs), 764 (vs), 755 (vs), 727 (w), 707 (w), 691 (vs), 642 (w), 619 (m), 606 (m), 575 (s), 528 (s), 503 (m), 482 (vs), 458 (w), 450 (w), 439 (w), 426 (w), 408 (w), 397 (w), 378 (w) cm–1.
DOI: 10.14272/pihycvsewqezee-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C22H21N7/c1-16-4-6-17(7-5-16)13-28-14-19(12-23)22(25-28)29-15-21(24-26-29)18-8-10-20(11-9-18)27(2)3/h4-11,14-15H,13H2,1-3H3

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 220 °C), m/z (%): 383 (9) [M]+, 355 (12), 255 (22), 251 (17), 250 (100), 159 (17), 144 (12), 105 (58).HRMS–EI (C22H21N7) (m/z): [M]+ Calcd 383.1853; Found 383.1852.
DOI: 10.14272/pihycvsewqezee-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H21N7/c1-16-4-6-17(7-5-16)13-28-14-19(12-23)22(25-28)29-15-21(24-26-29)18-8-10-20(11-9-18)27(2)3/h4-11,14-15H,13H2,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/pihycvsewqezee-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C22H21N7/c1-16-4-6-17(7-5-16)13-28-14-19(12-23)22(25-28)29-15-21(24-26-29)18-8-10-20(11-9-18)27(2)3/h4-11,14-15H,13H2,1-3H3

description: dataset for heteronuclear single quantum coherence (HSQC)