cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/ozcfnqrrybyulq-uhfffaoysa-n.1
title: ethyl 3-azido-1-(3-cyanobenzyl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C14H12N6O2/c1-2-22-14(21)12-9-20(18-13(12)17-19-16)8-11-5-3-4-10(6-11)7-15/h3-6,9H,2,8H2,1H3

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/C14H12N6O2/c1-2-22-14(21)12-9-20(18-13(12)17-19-16)8-11-5-3-4-10(6-11)7-15/h3-6,9H,2,8H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1cn(nc1N=[N+]=[N-])Cc1cccc(c1)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-18262

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 115.9 - 161.2 (°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: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.17004456
title: Additional file 1 of Genome-wide identification and expression profiling of Alba gene family members in response to abiotic stress in tomato (Solanum lycopersicum L.)

description: Additional file 1: Figure S1. Schematic representation of the exon-intron distribution of SlAlba gene family. Figure S2. Schematic representation of 15 conserved motifs in Alba proteins from tomato, Arabidopsis, and rice as predicted by Multiple Em for Motif Elicitation (MEME) web server. Figure S3. Chromosome distribution of tomato Alba genes. Figure S4. Gene duplication investigation of Alba genes in the tomato genome. Figure S5. Putative cis-acting elements in the upstream of SlAlba genes. Figure S6. The predicted binding of putative patterner ligands to SlAlba proteins. Figure S7. Overview of conserved motifs of Alba proteins from tomato, Arabidopsis and rice determined using MEME web tool. Figure S8. The top 30 enriched GO terms of co-expressed genes with 6 SlAlba genes. Table S1. List of the Alba amino acid sequences used for phylogenetic investigation. Table S2. The primer sequences used for subcellular localization analysis. Table S3. The primer sequences of SlAlba genes used for qRT-PCR analysis. Table S4. Sequence identity among 8 tomato Alba proteins. Table S5. List of cis-elements in the promoter regions tomato Alba genes. Table S6. Prediction of miRNA target sequences in tomato Alba genes. Table S7. Templates used for 3D structure modelling of SlAlba proteins. Table S8. Secondary structural components in SlAlba proteins. Table S9. Secondary structure prediction for SlAlba proteins by I-TASSER. Table S10. Parameters for 3D structure modelling of SlAlba proteins. Table S11. Subcellular localization of SlAlba proteins predicted by in silico analysis. Table S12. Gene Ontology (GO) annotation for SlAlba proteins. Table S13. Annotated pathways of co-expressed genes. Table S14. Information of samples used for RNA seq analysis.
DOI: 10.6084/m9.figshare.17004387.v1
title: Additional file 7 of Identification of tumour immune microenvironment-related alternative splicing events for the prognostication of pancreatic adenocarcinoma

description: Additional file 7: Supplementary Table 1. 1147 differentially expressed alternative splicing events (Immune score).
DOI: 10.6084/m9.figshare.19625930
title: circHIPK3 regulates cell proliferation and migration by sponging microRNA-124 and regulating serine/threonine kinase 3 expression in esophageal squamous cell carcinoma

description: Circular RNAs (circRNAs) are a type of important non-coding RNAs that widely involve in the physiological and pathophysiological process. Recent research has established a link between circHIPK3 and the malignant activity of cancer cells. However, circHIPK3’ role in esophageal squamous cell carcinoma (ESCC) still needs more focus. To determine the prognostic value of circHIPK3 in patients with ESCC, the expression of circHIPK3 was quantified in 32 pairs of ESCC using real-time polymerase chain reaction (RT-qPCR). Then, the correlation between circHIPK3 expression and clinical characteristics of patients was also analyzed. The function of circHIPK3 in the development of ESCC was investigated using cell biology studies and bioinformatics. The results showed that the expression of circHIPK3 was considerably higher in tumor tissues from ESCC patients than that of adjacent tissues, which was associated with a poor prognosis. Additionally, silencing of circHIPK3 expression retarded esophageal cancer cell proliferation, migration and epithelial-mesenchymal transition (EMT) <i>in vitro</i>, as well as the growth <i>in vivo</i>. Mechanistically, we discovered that circHIPK3 behaved like a sponge, absorbing microRNA-124 (miR-124) and promoting serine/threonine kinase 3 (<i>AKT3</i>) expression. Our findings indicate that circHIPK3 acts as an oncogene in ESCC and that the circHIPK3-<i>AKT3</i> axis may be a therapeutic target for patients with ESCC.
DOI: 10.6084/m9.figshare.19101924
title: Additional file 4 of TRPM7 silencing modulates glucose metabolic reprogramming to inhibit the growth of ovarian cancer by enhancing AMPK activation to promote HIF-1α degradation

description: Additional file 4.
DOI: 10.6084/m9.figshare.17004393
title: Additional file 9 of Identification of tumour immune microenvironment-related alternative splicing events for the prognostication of pancreatic adenocarcinoma

description: Additional file 9: Supplementary Table 3. 183 OS-related differentially expressed alternative splicing events.
DOI: 10.6084/m9.figshare.19101924.v1
title: Additional file 4 of TRPM7 silencing modulates glucose metabolic reprogramming to inhibit the growth of ovarian cancer by enhancing AMPK activation to promote HIF-1α degradation

description: Additional file 4.
DOI: 10.14272/ufcsiroifjmcpw-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H14N6O2/c1-13-11-18(20-23(13)15-7-9-16(10-8-15)24(25)26)22-12-17(19-21-22)14-5-3-2-4-6-14/h2-12H,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ufcsiroifjmcpw-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C18H14N6O2/c1-13-11-18(20-23(13)15-7-9-16(10-8-15)24(25)26)22-12-17(19-21-22)14-5-3-2-4-6-14/h2-12H,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.6084/m9.figshare.17004393.v1
title: Additional file 9 of Identification of tumour immune microenvironment-related alternative splicing events for the prognostication of pancreatic adenocarcinoma

description: Additional file 9: Supplementary Table 3. 183 OS-related differentially expressed alternative splicing events.
DOI: 10.14272/ufcsiroifjmcpw-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C18H14N6O2/c1-13-11-18(20-23(13)15-7-9-16(10-8-15)24(25)26)22-12-17(19-21-22)14-5-3-2-4-6-14/h2-12H,1H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 347 (44) [M + H]+, 307 (12), 289 (13), 219 (14), 165 (11), 154 (100), 147 (12), 136 (83), 128 (12), 115 (18), 107 (33), 91 (53).HRMS–FAB (C18H15O2N6) (m/z): [M + H]+ Calcd 347.1251; Found 347.1250.The higher masses are impurities from the device.
DOI: 10.14272/ufcsiroifjmcpw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H14N6O2/c1-13-11-18(20-23(13)15-7-9-16(10-8-15)24(25)26)22-12-17(19-21-22)14-5-3-2-4-6-14/h2-12H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.49 (s, 1H), 8.43–8.39 (m, 2H), 7.94–7.92 (m, 2H), 7.47 (dd, J = 8.4, 6.9 Hz, 2H), 7.47 (t, J = 7.5 Hz, 2H), 7.40–7.36 (m, 1H), 6.88 (s, 1H), 2.56 (s, 3H). Impurities: grease at 1.46–1.23 (m) and 0.94–0.79 (m).
DOI: 10.14272/ufcsiroifjmcpw-uhfffaoysa-n.1
title: 1-(5-methyl-1-(4-nitrophenyl)-1H-pyrazol-3-yl)-4-phenyl-1H-1,2,3-triazole
title: InChI=1S/C18H14N6O2/c1-13-11-18(20-23(13)15-7-9-16(10-8-15)24(25)26)22-12-17(19-21-22)14-5-3-2-4-6-14/h2-12H,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/C18H14N6O2/c1-13-11-18(20-23(13)15-7-9-16(10-8-15)24(25)26)22-12-17(19-21-22)14-5-3-2-4-6-14/h2-12H,1H3, and canonical SMILES descriptor[cheminf_000007]: [O-][N+](=O)c1ccc(cc1)n1nc(cc1C)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-17758

 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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 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: 10.6084/m9.figshare.8091578.v1
title: IRON OXIDE AND Fe2O3/Al2O3 USED TO CATALYZE REMOVING HYDROGEN FROM TAIL CHLORINE AT LOW TEMPERATURE

description: The transition metal oxide, such as iron oxide and Fe2O3/Al2O3 is cheap and industrialized that are widely used to catalyze the reaction of chlorine and oxygen with hydrogen in mixture gas to remove hydrogen from tail chlorine at low temperature. The reaction gas was prepared by the same composition with industrial tail chlorine, namely Cl2 (65% ~ 80%), O2 (8% ~ 10%), N2 (6% ~16%) and H2 (1.5% ~ 4%). In this experiment, the fixed bed reactor and iron oxide or Fe2O3/Al2O3 were used as the reaction device and catalysts, respectively. The optimum conversion rate of hydrogen was 84.11% when the reaction temperature was at 70 °C with 3%wt. Fe2O3/Al2O3 and the calcination temperature was 500 °C. The results showed that the catalytic performance of Fe2O3/Al2O3 is superior to Fe2O3. The selectivity of the reaction of hydrogen and chloride was higher than that of hydrogen and oxygen. We also characterized the catalysts with XRD, XPS, SEM and N2 adsorption-desorption and the results showed that the iron oxide was dispersive uniformly on the support surface.
DOI: 10.14272/ufcsiroifjmcpw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H14N6O2/c1-13-11-18(20-23(13)15-7-9-16(10-8-15)24(25)26)22-12-17(19-21-22)14-5-3-2-4-6-14/h2-12H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 148.0 (Cq), 147.8 (Cq), 146.6 (Cq), 144.0 (Cq), 142.0 (Cq), 130.0 (Cq), 128.9 (CH, 2C), 128.5 (CH), 125.9 (CH, 2C), 124.9 (CH, 2C), 124.4 (CH, 2C), 116.8 (CH), 100.4 (CH), 13.4 (CH3).
DOI: 10.14272/ufcsiroifjmcpw-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H14N6O2/c1-13-11-18(20-23(13)15-7-9-16(10-8-15)24(25)26)22-12-17(19-21-22)14-5-3-2-4-6-14/h2-12H,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.6084/m9.figshare.23290502
title: Additional file 2 of Prevalence, indications, and complications of caesarean section in health facilities across Nigeria: a systematic review and meta-analysis

description: Additional file 2. Data extraction sheet.
DOI: 10.14272/ufcsiroifjmcpw-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C18H14N6O2/c1-13-11-18(20-23(13)15-7-9-16(10-8-15)24(25)26)22-12-17(19-21-22)14-5-3-2-4-6-14/h2-12H,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3146 (w), 1611 (w), 1594 (m), 1567 (m), 1537 (s), 1520 (vs), 1502 (vs), 1485 (s), 1448 (m), 1422 (w), 1381 (m), 1340 (vs), 1271 (w), 1228 (s), 1210 (w), 1183 (m), 1157 (w), 1133 (w), 1111 (m), 1075 (w), 1058 (m), 1021 (s), 1006 (m), 987 (m), 970 (m), 939 (s), 931 (m), 857 (vs), 822 (m), 815 (m), 796 (vs), 764 (vs), 751 (vs), 742 (s), 707 (s), 698 (vs), 690 (vs), 677 (s), 639 (m), 622 (w), 579 (w), 516 (vs), 501 (m), 473 (m), 416 (m), 404 (w), 392 (w), 378 (w) cm–1.
DOI: 10.6084/m9.figshare.23290502.v1
title: Additional file 2 of Prevalence, indications, and complications of caesarean section in health facilities across Nigeria: a systematic review and meta-analysis

description: Additional file 2. Data extraction sheet.
DOI: 10.14272/uunqvgvzwmjxoz-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C15H11FN6O2/c1-24-15(23)13-9-22(20-18-13)14-11(6-17)8-21(19-14)7-10-2-4-12(16)5-3-10/h2-5,8-9H,7H2,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/uunqvgvzwmjxoz-uhfffaoysa-n.1
title: methyl 1-(4-cyano-1-(4-fluorobenzyl)-1H-pyrazol-3-yl)-1H-1,2,3-triazole-4-carboxylate
title: InChI=1S/C15H11FN6O2/c1-24-15(23)13-9-22(20-18-13)14-11(6-17)8-21(19-14)7-10-2-4-12(16)5-3-10/h2-5,8-9H,7H2,1H3

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/C15H11FN6O2/c1-24-15(23)13-9-22(20-18-13)14-11(6-17)8-21(19-14)7-10-2-4-12(16)5-3-10/h2-5,8-9H,7H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1nnn(c1)c1nn(cc1C#N)Cc1ccc(cc1)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-17897

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 186.0 - 197.0 (°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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F 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/uunqvgvzwmjxoz-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C15H11FN6O2/c1-24-15(23)13-9-22(20-18-13)14-11(6-17)8-21(19-14)7-10-2-4-12(16)5-3-10/h2-5,8-9H,7H2,1H3

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 160 °C), m/z (%): 326 (5) [M]+, 267 (6), 110 (8), 109 (100), 83 (7), 69 (8).HRMS–EI (C15H11O2N6F) (m/z): [M]+ Calcd 326.0922; Found 326.0920.
DOI: 10.14272/uunqvgvzwmjxoz-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C15H11FN6O2/c1-24-15(23)13-9-22(20-18-13)14-11(6-17)8-21(19-14)7-10-2-4-12(16)5-3-10/h2-5,8-9H,7H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 162.0 (d, J = 244.3 Hz, Cq), 160.0 (Cq), 144.9 (Cq), 139.5 (CH), 139.3 (Cq), 131.3 (d, J = 3.1 Hz, Cq), 130.5 (d, J = 8.5 Hz, CH, 2C), 127.8 (CH), 115.6 (d, J = 21.6 Hz, CH, 2C), 111.5 (Cq), 85.1 (Cq), 55.4 (CH2), 52.2 (CH3).
DOI: 10.14272/uunqvgvzwmjxoz-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C15H11FN6O2/c1-24-15(23)13-9-22(20-18-13)14-11(6-17)8-21(19-14)7-10-2-4-12(16)5-3-10/h2-5,8-9H,7H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/uunqvgvzwmjxoz-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C15H11FN6O2/c1-24-15(23)13-9-22(20-18-13)14-11(6-17)8-21(19-14)7-10-2-4-12(16)5-3-10/h2-5,8-9H,7H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 19F NMR (376 MHz, ppm) δ = -113.66.
DOI: 10.14272/uunqvgvzwmjxoz-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C15H11FN6O2/c1-24-15(23)13-9-22(20-18-13)14-11(6-17)8-21(19-14)7-10-2-4-12(16)5-3-10/h2-5,8-9H,7H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/uunqvgvzwmjxoz-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C15H11FN6O2/c1-24-15(23)13-9-22(20-18-13)14-11(6-17)8-21(19-14)7-10-2-4-12(16)5-3-10/h2-5,8-9H,7H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 9.25 (s, 1H), 8.97 (s, 1H), 7.48–7.45 (m, 2H), 7.24–7.20 (m, 2H), 5.48 (s, 2H), 3.89 (s, 3H). Impurities: water at 3.34 and grease at 1.37 – 1.14 ppm (m).
DOI: 10.14272/uunqvgvzwmjxoz-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C15H11FN6O2/c1-24-15(23)13-9-22(20-18-13)14-11(6-17)8-21(19-14)7-10-2-4-12(16)5-3-10/h2-5,8-9H,7H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3166 (w), 3131 (w), 3108 (w), 3077 (w), 2955 (w), 2924 (w), 2856 (w), 2247 (w), 1731 (vs), 1694 (w), 1605 (w), 1548 (s), 1536 (s), 1533 (s), 1510 (vs), 1456 (w), 1442 (s), 1401 (m), 1353 (s), 1322 (w), 1262 (m), 1234 (s), 1222 (vs), 1154 (s), 1101 (m), 1033 (vs), 997 (m), 990 (m), 946 (m), 874 (w), 857 (m), 844 (s), 826 (w), 813 (m), 769 (vs), 696 (s), 640 (m), 628 (w), 579 (m), 520 (m), 504 (m), 484 (s), 453 (w), 421 (s), 378 (w) cm–1.
DOI: 10.14272/uunqvgvzwmjxoz-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C15H11FN6O2/c1-24-15(23)13-9-22(20-18-13)14-11(6-17)8-21(19-14)7-10-2-4-12(16)5-3-10/h2-5,8-9H,7H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/gqmyhpxvwduzcd-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
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 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.44 (d, J = 2.4 Hz, 1H), 8.27 (dd, J = 2.4 Hz, J = 8.7 Hz, 1H), 7.63 (d, J = 8.7 Hz, 1H), 5.93 (d, J = 0.5 Hz, 1H), 2.17 (d, J = 0.5 Hz, 3H).Impurities: this spectrum contains cyclohexane at 1.43 ppm.
DOI: 10.14272/gqmyhpxvwduzcd-uhfffaoysa-n/chmo0000596.1
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/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
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 multiple bond coherence (HMBC)
DOI: 10.14272/gqmyhpxvwduzcd-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
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 infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3106 (vw), 3087 (vw), 2928 (vw), 2864 (vw), 2255 (vw), 2118 (vs), 2047 (w), 1602 (w), 1587 (w), 1551 (s), 1528 (vs), 1496 (vs), 1448 (vs), 1434 (vs), 1402 (m), 1374 (s), 1344 (vs), 1295 (m), 1237 (s), 1136 (m), 1118 (m), 1071 (w), 1038 (w), 1017 (m), 976 (w), 888 (s), 840 (m), 812 (m), 766 (s), 745 (s), 715 (m), 693 (w), 669 (w), 633 (w), 554 (w), 531 (w), 490 (w), 473 (w), 438 (w) cm–1.
DOI: 10.14272/gqmyhpxvwduzcd-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
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 mass spectrometry (MS)
 
 MS (EI, 70 eV, 70 °C), m/z (%): 280/278 (7/21) [M]+, 250/252 (14/5), 186/184 (33/100), 158/156 (23/71), 128/126 (5/14), 112/110 (10/29), 75 (31), 74, 66 (15). HRMS–EI (C10H7O2N6Cl) (m/z): [M]+ Calcd 278.0314; Found 278.0313.