cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.9128045
title: Human chromatin remodeler cofactor, RNA interactor, eraser and writer sperm RNAs responding to obesity

description: In the United States almost 33% of adults are considered obese (BMI &gt; 30 kg/m<sup>2</sup>). Both animal models and to a lesser extent human studies, have associated BMI, a measure of obesity, with alterations in sperm DNA methylation and RNAs. Sperm RNAs from the Assessment of Multiple Gestations from Ovarian Stimulation trial, were isolated and sequenced. A Generalized Linear Model identified 487 BMI associated human sperm RNA elements (short exon-sized sequences). They partitioned into four patterns; a continual increase with BMI, increase once obese (BMI&gt;30 kg/m<sup>2</sup>); a steady decrease with BMI; and decrease once overweight (BMI 25 - 30 kg/m<sup>2</sup>). Gene Ontology revealed a unique relationship between BMI and transcripts associated with chromosome organization, adipogenesis, cellular stress and obesity-related inflammation. Coregulatory networks linked by Chromatin remodeler cofactors, RNA interactors, Erasers and Writers (CREWs) were uncovered to reveal a hierarchical epigenetic response pathway.
DOI: 10.6084/m9.figshare.9128045.v1
title: Human chromatin remodeler cofactor, RNA interactor, eraser and writer sperm RNAs responding to obesity

description: In the United States almost 33% of adults are considered obese (BMI &gt; 30 kg/m<sup>2</sup>). Both animal models and to a lesser extent human studies, have associated BMI, a measure of obesity, with alterations in sperm DNA methylation and RNAs. Sperm RNAs from the Assessment of Multiple Gestations from Ovarian Stimulation trial, were isolated and sequenced. A Generalized Linear Model identified 487 BMI associated human sperm RNA elements (short exon-sized sequences). They partitioned into four patterns; a continual increase with BMI, increase once obese (BMI&gt;30 kg/m<sup>2</sup>); a steady decrease with BMI; and decrease once overweight (BMI 25 - 30 kg/m<sup>2</sup>). Gene Ontology revealed a unique relationship between BMI and transcripts associated with chromosome organization, adipogenesis, cellular stress and obesity-related inflammation. Coregulatory networks linked by Chromatin remodeler cofactors, RNA interactors, Erasers and Writers (CREWs) were uncovered to reveal a hierarchical epigenetic response pathway.
DOI: 10.6084/m9.figshare.21185195.v1
title: Additional file 12 of Unraveling axonal mechanisms of traumatic brain injury

description: Additional file 12: Table S3. Kinase analysis results.
DOI: 10.6084/m9.figshare.13172571.v1
title: Additional file 8 of LAMP: disease classification derived from layered assessment on modules and pathways in the human gene network

description: The overlap of diseases between CATG-0,1,2,...,17 in this study (LAMP classification) and Group1,2,...,12 in the previous paper (Royal Society Open Science 6(7), 190214 (2019)).
DOI: 10.6084/m9.figshare.13172559
title: Additional file 4 of LAMP: disease classification derived from layered assessment on modules and pathways in the human gene network

description: Preliminary results of 1726 diseases in LAMP classification. Category in preliminary LAMP classification of each diseases is listed.
DOI: 10.6084/m9.figshare.13172559.v1
title: Additional file 4 of LAMP: disease classification derived from layered assessment on modules and pathways in the human gene network

description: Preliminary results of 1726 diseases in LAMP classification. Category in preliminary LAMP classification of each diseases is listed.
DOI: 10.6084/m9.figshare.13172571
title: Additional file 8 of LAMP: disease classification derived from layered assessment on modules and pathways in the human gene network

description: The overlap of diseases between CATG-0,1,2,...,17 in this study (LAMP classification) and Group1,2,...,12 in the previous paper (Royal Society Open Science 6(7), 190214 (2019)).
DOI: 10.6084/m9.figshare.13172562
title: Additional file 5 of LAMP: disease classification derived from layered assessment on modules and pathways in the human gene network

description: Detailed diseases in 2 categories in refined LAMP classification. (a) Information of 15 diseases in CATG-10 and 2 diseases in CATG-16 that stand close at the top left of Fig. 5a. *Denotes that GM2 gangliosidoses appears twice, since the second-level disease classes in KEGG are different. **Denotes that lysosomal cysteine protease deficiencies appears twice, since the first-level disease classes in KEGG are different. (b) Information of 5 diseases in CATG-9 and 12 diseases in CATG-17 overlapping in the top of Fig. 5a. *Denotes that pyruvate dehydrogenase complex deficiency appears twice, since the second-level disease classes in KEGG are different. **Denotes that muscular dystrophy-dystroglycanopathy type B appears twice, since the first-level disease classes in KEGG are different. (c) Information of 3 diseases in CATG-8, 27 diseases in CATG-4 and 12 diseases in CATG-5 that near the main cluster of CATG-5 in the left of Fig. 5a. **Denotes that Atopic dermatitis and Myopathy with lactic acidosis and sideroblastic anaemia appears twice, respectively, since the first-level disease classes in KEGG are different.
DOI: 10.6084/m9.figshare.19615321
title: Early Cretaceous oceanic island basalt-type magmatism in northern Guangdong: Implications for lithospheric thinning in the South China Block

description: Table S2
DOI: 10.6084/m9.figshare.19615321.v1
title: Early Cretaceous oceanic island basalt-type magmatism in northern Guangdong: Implications for lithospheric thinning in the South China Block

description: Table S2
DOI: 10.6084/m9.figshare.19615327
title: Early Cretaceous oceanic island basalt-type magmatism in northern Guangdong: Implications for lithospheric thinning in the South China Block

description: Table S3
DOI: 10.6084/m9.figshare.19615327.v1
title: Early Cretaceous oceanic island basalt-type magmatism in northern Guangdong: Implications for lithospheric thinning in the South China Block

description: Table S3
DOI: 10.6084/m9.figshare.19615330
title: Early Cretaceous oceanic island basalt-type magmatism in northern Guangdong: Implications for lithospheric thinning in the South China Block

description: Table S1
DOI: 10.6084/m9.figshare.19615330.v1
title: Early Cretaceous oceanic island basalt-type magmatism in northern Guangdong: Implications for lithospheric thinning in the South China Block

description: Table S1
DOI: 10.23729/973808bb-bb3f-428f-89a1-3b04e67586f9
title: FIRE (The Finnish Reflection Experiment) Documentation

description: Additional documentation of FIRE (The Finnish Reflection Experiment) data sets. Includes article about research methods used, description of FIRE project, copy of the research contract, and copy of the Undertaking on the Digital Preservation of Research Data.
DOI: 10.6084/m9.figshare.12275498
title: Reply to Kroll and Schmid-Beurmann’s comment on “Water decreases displacive phase transition temperature in alkali feldspar” by Liu et al. (2018)

description: It has long been known that hydrogen impurities can be incorporated in the structure of nominally anhydrous minerals (NAMs) and substantially influence their physical properties. One of the geologically most prominent NAMs is feldspar. The hydrogen concentration in NAMs is usually expressed in parts per million of water by weight (ppm H<sub>2</sub>O wt.). In this paper, we use the term “hydrogen” for uniformity, except when we use “water” for describing its amount expressed as parts per million of H<sub>2</sub>O by weight. In our article (Liu et al., 2018), we carried out in situ high-temperature X-ray powder diffraction and Raman spectroscopic studies on three natural anorthoclase samples with similar Or (K-feldspar) contents (Ab<sub>67</sub>Or<sub>3</sub>1An<sub>2</sub>, Ab<sub>66</sub>Or<sub>31</sub>An<sub>2</sub>, and Ab<sub>65</sub>Or<sub>33</sub>An<sub>3</sub>) and Al–Si disordering but contrasting water contents. The spectroscopic results suggested that the displacive phase transition temperature is higher for the nearly anhydrous anorthoclase sample than the anorthoclase samples with about 200 ppm water, and we thus concluded that hydrogen is another factor impacting the displacive phase transition temperature. We thank Kroll and Schmid-Beurmann for pointing out the weakness<br>in our interpretation and explaining that hydrogen is a possible important factor (Kroll and Schmid-Beurmann, 2020). To clarify this issue, we conducted transmission electron microscopy (TEM) experiments on the three samples to check texture effects. The TEM studies indicated that the nearly anhydrous anorthoclase sample consists of two feldspar phases, a K-poor and a K-rich one, and that the K-poor area may be responsible for the higher displacive phase transition temperature. According to the observation that the temperature of redistribution of hydrogen is accordant with the displacive phase transition temperature, the effect of hydrogen could not be ruled out. Based on these results, it can be concluded that hydrogen may not be the sole possible factor, and it was a proposition more than a definitive proof for the moment. Natural feldspars are complex, and factors affecting displacive phase transitions are multiple (e.g., Salje et al., 1991; Harrison and Salje, 1994; Hayward and Salje, 1996; Dobrovolsky et al., 2017). Therefore, to further investigate hydrogen effects on displacive phase transition in feldspar, synthetic samples with pure chemical compositions and hydrogen species are necessary. In the following, we address each issue in the same order as in the comment by Kroll and Schmidt-Beurmann (2020).
DOI: 10.14272/afywjzvkeaqqho-wukndpdisa-n/chmo0000591
title: nuclear magnetic resonance spectroscopy (NMR) ()
title: InChI=1S/C13H17N5/c1-3-18(10-12-7-5-4-6-8-12)17-16-13-9-11(2)14-15-13/h4-9H,3,10H2,1-2H3,(H,14,15)/b17-16+

description: dataset for nuclear magnetic resonance spectroscopy (NMR)
DOI: 10.14272/afywjzvkeaqqho-wukndpdisa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C13H17N5/c1-3-18(10-12-7-5-4-6-8-12)17-16-13-9-11(2)14-15-13/h4-9H,3,10H2,1-2H3,(H,14,15)/b17-16+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3023 (w), 2915 (w), 2847 (vw), 1601 (w), 1492 (w), 1449 (m), 1343 (w), 1109 (w), 1061 (w), 1027 (m), 980 (w), 908 (w), 881 (w), 844 (w), 749 (s), 694 (vs), 535 (s), 501 (s), 455 (s), 426 (m), 415 (s), 399 (s), 382 (s) cm–1.
DOI: 10.14272/afywjzvkeaqqho-wukndpdisa-n.2
title: 3-(1H-5-methylpyrazole) triazene resin
title: InChI=1S/C13H17N5/c1-3-18(10-12-7-5-4-6-8-12)17-16-13-9-11(2)14-15-13/h4-9H,3,10H2,1-2H3,(H,14,15)/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/C13H17N5/c1-3-18(10-12-7-5-4-6-8-12)17-16-13-9-11(2)14-15-13/h4-9H,3,10H2,1-2H3,(H,14,15)/b17-16+, and canonical SMILES descriptor[cheminf_000007]: CCN(Cc1ccccc1)/N=N/c1n[nH]c(c1)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-38302

 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:0000591 | nuclear magnetic resonance spectroscopy (NMR)
 
 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/heqypjivzwenpl-zntnexazsa-n/chmo0000591.1
title: nuclear magnetic resonance spectroscopy (NMR) ()
title: InChI=1S/C20H20N6/c1-3-25(15-18-7-5-4-6-8-18)24-22-20-13-16(2)26(23-20)19-11-9-17(14-21)10-12-19/h4-13H,3,15H2,1-2H3/b24-22+

description: dataset for nuclear magnetic resonance spectroscopy (NMR)
DOI: 10.14272/heqypjivzwenpl-zntnexazsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C20H20N6/c1-3-25(15-18-7-5-4-6-8-18)24-22-20-13-16(2)26(23-20)19-11-9-17(14-21)10-12-19/h4-13H,3,15H2,1-2H3/b24-22+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3081 (vw), 3058 (vw), 3026 (w), 2918 (w), 2850 (vw), 2228 (vw), 1602 (w), 1510 (w), 1492 (w), 1449 (m), 1419 (w), 1373 (w), 1346 (w), 1177 (w), 1152 (w), 1108 (w), 1064 (w), 1027 (w), 1017 (w), 977 (w), 905 (w), 840 (w), 749 (m), 696 (vs), 622 (m), 538 (s), 392 (m) cm–1.
DOI: 10.14272/heqypjivzwenpl-zntnexazsa-n.2
title: (Phenyl-4-carbonitrile)-1H-5-methylpyrazole-3-triazene resin
title: InChI=1S/C20H20N6/c1-3-25(15-18-7-5-4-6-8-18)24-22-20-13-16(2)26(23-20)19-11-9-17(14-21)10-12-19/h4-13H,3,15H2,1-2H3/b24-22+

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/C20H20N6/c1-3-25(15-18-7-5-4-6-8-18)24-22-20-13-16(2)26(23-20)19-11-9-17(14-21)10-12-19/h4-13H,3,15H2,1-2H3/b24-22+, and canonical SMILES descriptor[cheminf_000007]: CCN(Cc1ccccc1)/N=N/c1nn(c(c1)C)c1ccc(cc1)C#N, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-38305

 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:0000591 | nuclear magnetic resonance spectroscopy (NMR)
 
 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/qjhtupavpuusny-uhfffaoysa-n.3
title: 4-(5-methyl-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl)benzonitrile
title: InChI=1S/C19H14N6/c1-14-11-19(22-25(14)17-9-7-15(12-20)8-10-17)24-13-18(21-23-24)16-5-3-2-4-6-16/h2-11,13H,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/C19H14N6/c1-14-11-19(22-25(14)17-9-7-15(12-20)8-10-17)24-13-18(21-23-24)16-5-3-2-4-6-16/h2-11,13H,1H3, and canonical SMILES descriptor[cheminf_000007]: N#Cc1ccc(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-38314

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 163.1 - 174.1 (°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:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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/qjhtupavpuusny-uhfffaoysa-n/chmo0000596.5
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H14N6/c1-14-11-19(22-25(14)17-9-7-15(12-20)8-10-17)24-13-18(21-23-24)16-5-3-2-4-6-16/h2-11,13H,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qjhtupavpuusny-uhfffaoysa-n/chmo0000599.2
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C19H14N6/c1-14-11-19(22-25(14)17-9-7-15(12-20)8-10-17)24-13-18(21-23-24)16-5-3-2-4-6-16/h2-11,13H,1H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/qjhtupavpuusny-uhfffaoysa-n/chmo0000596.4
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H14N6/c1-14-11-19(22-25(14)17-9-7-15(12-20)8-10-17)24-13-18(21-23-24)16-5-3-2-4-6-16/h2-11,13H,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qjhtupavpuusny-uhfffaoysa-n/chmo0000595.2
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H14N6/c1-14-11-19(22-25(14)17-9-7-15(12-20)8-10-17)24-13-18(21-23-24)16-5-3-2-4-6-16/h2-11,13H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 147.0 (Cq), 146.7 (Cq), 142.9 (Cq), 142.1 (Cq), 133.7 (2C, CH), 129.9 (Cq), 128.9 (2C, CH), 128.3 (CH), 125.5 (2C, CH), 124.9 (2C, CH), 118.9 (CH), 118.2 (Cq), 110.5 (Cq), 99.8 (CH), 12.6 (CH3).
DOI: 10.14272/qjhtupavpuusny-uhfffaoysa-n/chmo0000601.2
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C19H14N6/c1-14-11-19(22-25(14)17-9-7-15(12-20)8-10-17)24-13-18(21-23-24)16-5-3-2-4-6-16/h2-11,13H,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/qjhtupavpuusny-uhfffaoysa-n/chmo0000593.2
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H14N6/c1-14-11-19(22-25(14)17-9-7-15(12-20)8-10-17)24-13-18(21-23-24)16-5-3-2-4-6-16/h2-11,13H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 9.19 (s, 1H), 8.09–8.07 (m, 2H), 8.01–7.99 (m, 2H), 7.92–7.90 (m, 2H), 7.48 (t, J = 7.5 Hz, 2H), 7.40–7.36 (m, 1H), 6.92 (s, 1H), 2.51 (s, 3H). Impurities: water at 2.32 ppm. For full analysis please see: https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-QJHTUPAVPU-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ
DOI: 10.14272/qjhtupavpuusny-uhfffaoysa-n/chmo0000604.2
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C19H14N6/c1-14-11-19(22-25(14)17-9-7-15(12-20)8-10-17)24-13-18(21-23-24)16-5-3-2-4-6-16/h2-11,13H,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.34740/kaggle/dsv/7622946
title: AutoXGB
DOI: 10.34740/kaggle/dsv/7622947
title: OnlineFree
DOI: 10.14272/qjhtupavpuusny-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H14N6/c1-14-11-19(22-25(14)17-9-7-15(12-20)8-10-17)24-13-18(21-23-24)16-5-3-2-4-6-16/h2-11,13H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 8.45 (s, 1H), 7.92–7.90 (m, 2H), 7.83–7.81 (m, 2H), 7.70–7.68 (m, 2H), 7.45 (t, J = 7.5 Hz, 2H), 7.38–7.35 (m, 1H), 6.83–6.83 (m, 1H), 2.51 (s, 3H).
DOI: 10.14272/qjhtupavpuusny-uhfffaoysa-n/chmo0000601.1
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C19H14N6/c1-14-11-19(22-25(14)17-9-7-15(12-20)8-10-17)24-13-18(21-23-24)16-5-3-2-4-6-16/h2-11,13H,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/qjhtupavpuusny-uhfffaoysa-n.2
title: 4-(5-methyl-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl)benzonitrile
title: InChI=1S/C19H14N6/c1-14-11-19(22-25(14)17-9-7-15(12-20)8-10-17)24-13-18(21-23-24)16-5-3-2-4-6-16/h2-11,13H,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/C19H14N6/c1-14-11-19(22-25(14)17-9-7-15(12-20)8-10-17)24-13-18(21-23-24)16-5-3-2-4-6-16/h2-11,13H,1H3, and canonical SMILES descriptor[cheminf_000007]: N#Cc1ccc(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-38299

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 163.1 - 174.1 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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/qjhtupavpuusny-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H14N6/c1-14-11-19(22-25(14)17-9-7-15(12-20)8-10-17)24-13-18(21-23-24)16-5-3-2-4-6-16/h2-11,13H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.2 ppm], ppm) δ = 148.0 (Cq), 147.8 (Cq), 142.6 (Cq), 142.0 (Cq), 133.5 (2C, CH), 130.2 (Cq), 129.0 (2C, CH), 128.6 (CH), 126.0 (2C, CH), 124.8 (2C, CH), 118.1 (Cq), 116.9 (CH), 111.7 (Cq), 100.2 (CH), 13.4 (CH3).