cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/hqehaworirdnat-ghvjwsgmsa-n.1
title: methyl (E)-4-((4-cyano-5-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazol-1-yl)methyl)benzoate
title: InChI=1S/C19H24N6O2/c1-13(2)25(14(3)4)23-22-18-17(10-20)11-21-24(18)12-15-6-8-16(9-7-15)19(26)27-5/h6-9,11,13-14H,12H2,1-5H3/b23-22+

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/C19H24N6O2/c1-13(2)25(14(3)4)23-22-18-17(10-20)11-21-24(18)12-15-6-8-16(9-7-15)19(26)27-5/h6-9,11,13-14H,12H2,1-5H3/b23-22+, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1)Cn1ncc(c1/N=N/N(C(C)C)C(C)C)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-36732

 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:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 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/fzuuxbmfwlbsae-xtqsdgftsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H24N6O2/c1-13(2)25(14(3)4)23-21-18-17(10-20)12-24(22-18)11-15-6-8-16(9-7-15)19(26)27-5/h6-9,12-14H,11H2,1-5H3/b23-21+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 8.01–7.98 (m, 2H), 7.70 (s, 1H), 7.33–7.30 (m, 2H), 5.38 (sept, J = 6.8 Hz, 1H), 5.27 (s, 2H), 4.01 (sept, J = 6.7 Hz, 1H), 3.89 (s, 3H), 1.42 (d, J = 6.6 Hz, 6H), 1.22 (d, J = 6.7 Hz, 6H).
DOI: 10.14272/hqehaworirdnat-ghvjwsgmsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C19H24N6O2/c1-13(2)25(14(3)4)23-22-18-17(10-20)11-21-24(18)12-15-6-8-16(9-7-15)19(26)27-5/h6-9,11,13-14H,12H2,1-5H3/b23-22+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.6084/m9.figshare.19090685
title: Additional file 3 of Identification of key genes in pathogenesis of placental insufficiency intrauterine growth restriction

description: Additional file 3.
DOI: 10.14272/hqehaworirdnat-ghvjwsgmsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H24N6O2/c1-13(2)25(14(3)4)23-22-18-17(10-20)11-21-24(18)12-15-6-8-16(9-7-15)19(26)27-5/h6-9,11,13-14H,12H2,1-5H3/b23-22+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fzuuxbmfwlbsae-xtqsdgftsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C19H24N6O2/c1-13(2)25(14(3)4)23-21-18-17(10-20)12-24(22-18)11-15-6-8-16(9-7-15)19(26)27-5/h6-9,12-14H,11H2,1-5H3/b23-21+

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 369 (100) [M+H]+, 268 (22), 154 (20), 149 (25), 137 (10), 136 (14), 100 (13). HRMS–FAB (C19H24N6O2) (m/z): [M+H]+ Calcd 369.2039; Found 369.2038.
DOI: 10.14272/fzuuxbmfwlbsae-xtqsdgftsa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C19H24N6O2/c1-13(2)25(14(3)4)23-21-18-17(10-20)12-24(22-18)11-15-6-8-16(9-7-15)19(26)27-5/h6-9,12-14H,11H2,1-5H3/b23-21+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/hqehaworirdnat-ghvjwsgmsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H24N6O2/c1-13(2)25(14(3)4)23-22-18-17(10-20)11-21-24(18)12-15-6-8-16(9-7-15)19(26)27-5/h6-9,11,13-14H,12H2,1-5H3/b23-22+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 8.00–7.97 (m, 2H), 7.67 (s, 1H), 7.31–7.28 (m, 2H), 5.42 (s, 2H), 5.12 (sept, J = 7.0 Hz, 1H), 4.09 (sept, J = 6.6 Hz, 1H), 3.90 (s, 3H), 1.45 (d, J = 6.6 Hz, 6H), 1.24 (ps, 6H).
DOI: 10.14272/fzuuxbmfwlbsae-xtqsdgftsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H24N6O2/c1-13(2)25(14(3)4)23-21-18-17(10-20)12-24(22-18)11-15-6-8-16(9-7-15)19(26)27-5/h6-9,12-14H,11H2,1-5H3/b23-21+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fzuuxbmfwlbsae-xtqsdgftsa-n.1
title: methyl (E)-4-((4-cyano-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazol-1-yl)methyl)benzoate
title: InChI=1S/C19H24N6O2/c1-13(2)25(14(3)4)23-21-18-17(10-20)12-24(22-18)11-15-6-8-16(9-7-15)19(26)27-5/h6-9,12-14H,11H2,1-5H3/b23-21+

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/C19H24N6O2/c1-13(2)25(14(3)4)23-21-18-17(10-20)12-24(22-18)11-15-6-8-16(9-7-15)19(26)27-5/h6-9,12-14H,11H2,1-5H3/b23-21+, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1)Cn1nc(c(c1)C#N)/N=N/N(C(C)C)C(C)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-36723

 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:0000470 | mass spectrometry (MS)
 
 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)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 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.19090685.v1
title: Additional file 3 of Identification of key genes in pathogenesis of placental insufficiency intrauterine growth restriction

description: Additional file 3.
DOI: 10.14272/fzuuxbmfwlbsae-xtqsdgftsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C19H24N6O2/c1-13(2)25(14(3)4)23-21-18-17(10-20)12-24(22-18)11-15-6-8-16(9-7-15)19(26)27-5/h6-9,12-14H,11H2,1-5H3/b23-21+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/hqehaworirdnat-ghvjwsgmsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H24N6O2/c1-13(2)25(14(3)4)23-22-18-17(10-20)11-21-24(18)12-15-6-8-16(9-7-15)19(26)27-5/h6-9,11,13-14H,12H2,1-5H3/b23-22+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/hqehaworirdnat-ghvjwsgmsa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C19H24N6O2/c1-13(2)25(14(3)4)23-22-18-17(10-20)11-21-24(18)12-15-6-8-16(9-7-15)19(26)27-5/h6-9,11,13-14H,12H2,1-5H3/b23-22+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/hqehaworirdnat-ghvjwsgmsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H24N6O2/c1-13(2)25(14(3)4)23-22-18-17(10-20)11-21-24(18)12-15-6-8-16(9-7-15)19(26)27-5/h6-9,11,13-14H,12H2,1-5H3/b23-22+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 2976, 2951, 2873, 2220, 1812, 1720, 1613, 1578, 1536, 1490, 1470, 1417, 1392, 1380, 1361, 1312, 1272, 1238, 1211, 1177, 1162, 1130, 1102, 1067, 1021, 965, 929, 908, 882, 850, 839, 800, 788, 772, 748, 728, 711, 703, 656, 637, 629, 613, 588, 564, 548, 533, 489, 421, 402 cm–1.
DOI: 10.14272/hqehaworirdnat-ghvjwsgmsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C19H24N6O2/c1-13(2)25(14(3)4)23-22-18-17(10-20)11-21-24(18)12-15-6-8-16(9-7-15)19(26)27-5/h6-9,11,13-14H,12H2,1-5H3/b23-22+

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 369 (100) [M+H]+,268 (11), 154 (5), 149 (14). HRMS–FAB (C19H25N6O2) (m/z): [M+H]+ Calcd 369.2039; Found 369.2039.
DOI: 10.6084/m9.figshare.19090791.v1
title: Additional file 1 of Mendelian randomization highlights significant difference and genetic heterogeneity in clinically diagnosed Alzheimer’s disease GWAS and self-report proxy phenotype GWAX

description: Additional file 1: Supplementary Table 1. 162 independent SNPs that reached genome-wide significance (P &lt; 5×10-8) in the pooled-sex EduYears meta-analysis of the discovery and replication samples (N =405,072). Supplementary Table 2. GWAS summary statistics of 159 educational attainment genetic variants in AD GWAS dataset. Supplementary Table 3. GWAS summary statistics of 147 educational attainment genetic variants in AD GWAX 2018 dataset. Supplementary Table 4. GWAS summary statistics of 159 educational attainment genetic variants in AD GWAX 2021 dataset. Supplementary Table 5. GWAS summary statistics of 147 educational attainment genetic variants in AD GWAS+GWAX 2018 dataset. Supplementary Table 6. GWAS summary statistics of 159 educational attainment genetic variants in AD GWAS+GWAX 2019 dataset. Supplementary Table 7. GWAS summary statistics of 159 educational attainment genetic variants in AD GWAS+GWAX 2021 dataset.
DOI: 10.14272/jmpsowdqcfvjpl-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H17N5O/c1-25-17-9-7-16(8-10-17)18-14-24(22-20-18)19-11-12-23(21-19)13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/jmpsowdqcfvjpl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H17N5O/c1-25-17-9-7-16(8-10-17)18-14-24(22-20-18)19-11-12-23(21-19)13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.33 (s, 1H), 7.86–7.82 (m, 2H), 7.44 (d, J = 2.4 Hz, 1H), 7.41–7.35 (m, 3H), 7.29–7.27 (m, 2H), 7.01–6.97 (m, 2H), 6.78 (d, J = 2.4 Hz, 1H), 5.33 (s, 2H), 3.85 (s, 3H).
DOI: 10.14272/jmpsowdqcfvjpl-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H17N5O/c1-25-17-9-7-16(8-10-17)18-14-24(22-20-18)19-11-12-23(21-19)13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/jmpsowdqcfvjpl-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H17N5O/c1-25-17-9-7-16(8-10-17)18-14-24(22-20-18)19-11-12-23(21-19)13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3112 (w), 2958 (w), 2935 (w), 1616 (w), 1562 (m), 1538 (m), 1520 (w), 1490 (vs), 1456 (m), 1432 (w), 1421 (w), 1349 (w), 1333 (w), 1302 (w), 1282 (w), 1247 (vs), 1227 (s), 1220 (s), 1205 (w), 1194 (m), 1171 (s), 1122 (w), 1108 (w), 1048 (m), 1027 (vs), 997 (w), 973 (w), 936 (m), 924 (w), 836 (s), 822 (w), 803 (w), 788 (vs), 758 (vs), 710 (vs), 684 (m), 652 (w), 633 (m), 618 (s), 572 (w), 528 (m), 494 (w), 466 (w), 429 (w), 394 (w), 375 (w) cm–1.
DOI: 10.14272/jmpsowdqcfvjpl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H17N5O/c1-25-17-9-7-16(8-10-17)18-14-24(22-20-18)19-11-12-23(21-19)13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 159.7 (Cq), 147.5 (Cq), 146.5 (Cq), 135.5 (Cq), 131.5 (CH), 128.9 (CH, 2C), 128.4 (CH), 127.7 (CH, 2C), 127.1 (CH, 2C), 123.0 (Cq), 116.3 (CH), 114.2 (CH, 2C), 97.7 (CH), 56.4 (CH2), 55.3 (CH3).
DOI: 10.14272/jmpsowdqcfvjpl-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C19H17N5O/c1-25-17-9-7-16(8-10-17)18-14-24(22-20-18)19-11-12-23(21-19)13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/jmpsowdqcfvjpl-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C19H17N5O/c1-25-17-9-7-16(8-10-17)18-14-24(22-20-18)19-11-12-23(21-19)13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/jmpsowdqcfvjpl-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C19H17N5O/c1-25-17-9-7-16(8-10-17)18-14-24(22-20-18)19-11-12-23(21-19)13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/jmpsowdqcfvjpl-uhfffaoysa-n.1
title: 1-(1-benzyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,3-triazole
title: InChI=1S/C19H17N5O/c1-25-17-9-7-16(8-10-17)18-14-24(22-20-18)19-11-12-23(21-19)13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3

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/C19H17N5O/c1-25-17-9-7-16(8-10-17)18-14-24(22-20-18)19-11-12-23(21-19)13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)c1nnn(c1)c1ccn(n1)Cc1ccccc1, 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-23504

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 131.7 - 132.8 (°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:0000599 | correlation spectroscopy (COSY)
 
 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/jmpsowdqcfvjpl-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C19H17N5O/c1-25-17-9-7-16(8-10-17)18-14-24(22-20-18)19-11-12-23(21-19)13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 332 (100) [M+1]+, 303 (14), 212 (19), 154 (14), 136 (10), 91 (26).HRMS–FAB (C19H18ON5) (m/z): [M + H]+ Calcd 332.1506; Found 332,1505.
DOI: 10.6084/m9.figshare.22237531
title: Supporting information for "Key factors controlling biotite−silicate melt Nb and Ta partitioning: Implications for Nb−Ta enrichment and fractionation in granites"

description: This file includes the supporting information of the manuscript titled "Key factors controlling biotite−silicate melt Nb and Ta partitioning: Implications for Nb−Ta enrichment and fractionation in granites"
DOI: 10.14272/heiigjfywahnfx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C8H8N6O2/c1-2-16-7(15)5-14-4-6(3-9)8(12-14)11-13-10/h4H,2,5H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 166.1 (Cq), 150.7 (Cq), 137.4 (CH), 111.0 (Cq), 84.9 (Cq), 62.6 (CH2), 53.7 (CH2), 14.0 (CH3).
DOI: 10.14272/heiigjfywahnfx-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C8H8N6O2/c1-2-16-7(15)5-14-4-6(3-9)8(12-14)11-13-10/h4H,2,5H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/heiigjfywahnfx-uhfffaoysa-n.1
title: ethyl 2-(3-azido-4-cyano-1H-pyrazol-1-yl)acetate
title: InChI=1S/C8H8N6O2/c1-2-16-7(15)5-14-4-6(3-9)8(12-14)11-13-10/h4H,2,5H2,1H3

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/C8H8N6O2/c1-2-16-7(15)5-14-4-6(3-9)8(12-14)11-13-10/h4H,2,5H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)Cn1nc(c(c1)C#N)N=[N+]=[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-23355

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 47.9 - 49.8 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/heiigjfywahnfx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C8H8N6O2/c1-2-16-7(15)5-14-4-6(3-9)8(12-14)11-13-10/h4H,2,5H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.80 (s, 1H), 4.83 (s, 2H), 4.28 (q, J = 7.2 Hz, 2H), 1.32 (t, J = 7.2 Hz, 3H).
DOI: 10.14272/heiigjfywahnfx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C8H8N6O2/c1-2-16-7(15)5-14-4-6(3-9)8(12-14)11-13-10/h4H,2,5H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3139 (vw), 3080 (vw), 2986 (w), 2367 (vw), 2235 (s), 2140 (vs), 1744 (vs), 1628 (w), 1550 (vs), 1475 (vs), 1418 (m), 1395 (m), 1375 (vs), 1354 (m), 1332 (w), 1299 (w), 1245 (vs), 1213 (vs), 1166 (vs), 1136 (s), 1096 (m), 1024 (vs), 1006 (vs), 975 (m), 938 (m), 877 (s), 847 (s), 749 (s), 691 (vs), 628 (s), 578 (m), 530 (s), 509 (m), 442 (m), 426 (m), 412 (m), 395 (s) cm–1.
DOI: 10.14272/heiigjfywahnfx-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C8H8N6O2/c1-2-16-7(15)5-14-4-6(3-9)8(12-14)11-13-10/h4H,2,5H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/heiigjfywahnfx-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C8H8N6O2/c1-2-16-7(15)5-14-4-6(3-9)8(12-14)11-13-10/h4H,2,5H2,1H3

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 50 °C), m/z (%): 220 (17) [M]+, 192 (15), 105 (100), 88 (27), 77 (72), 70 (13), 64 (12), 59 (20), 51 (10).HRMS–EI (C8H8O2N6) (m/z): [M]+ Calcd 220.0703; Found 220.0704.
DOI: 10.14272/heiigjfywahnfx-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C8H8N6O2/c1-2-16-7(15)5-14-4-6(3-9)8(12-14)11-13-10/h4H,2,5H2,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/heiigjfywahnfx-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C8H8N6O2/c1-2-16-7(15)5-14-4-6(3-9)8(12-14)11-13-10/h4H,2,5H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.6084/m9.figshare.8080658.v1
title: Additional file 5: of Knockdown of HMGA2 regulates the level of autophagy via interactions between MSI2 and Beclin1 to inhibit NF1-associated malignant peripheral nerve sheath tumour growth

description: Table S3. KEGG data. (CSV 82 kb)