cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.19625831
title: Silencing of LncRNA KCNQ1OT1 confers an inhibitory effect on renal fibrosis through repressing miR-124-3p activity

description: LncRNA have been increasingly shown that plays pivotal roles in the development of various diseases, including renal fibrosis. Nevertheless, the pathological function of Long non-coding RNA KCNQ1OT1 (KCNQ1OT1) in the renal fibrosis remains obscure. Unilateral ureteral obstruction (UUO) was used to induce renal fibrosis. We detected the expression levels of KCNQ1OT1 in the TGF-β1-induced HK-2 cells via RT-qPCR analysis. The functions of KCNQ1OT1 on the progression of renal fibrosis were examined by CCK-8, EdU, dual-luciferase reporter, and immunofluorescence analyses. In the present study, we found that sh-KCNQ1OT1 obviously attenuated UUO-induced renal fibrosis. Moreover, production of extracellular matrix (ECM), including α-SMA and Fibronectin levels, was significantly increased in kidney and HK-2 cells after UUO or TGF-β stimulation. Knockdown of KCNQ1OT1 inhibited cell proliferation and inhibits the α-SMA and Fibronectin expression of TGF-β1-induced HK-2 cells. In addition, bioinformatics analysis and dual-luciferase reporter assay indicated that miR-124-3p was a target gene of KCNQ1OT1. Mechanistically, silencing miR-124-3p abolished the repressive effects of KCNQ1OT1 on TGF-β1-induced HK-2 cells. In conclusion, KCNQ1OT1 knockdown plays an anti-fibrotic effect through promotion of miR-124-3p expression in renal fibrosis, which provides a promising therapeutic target for the treatment of renal fibrosis.
DOI: 10.6084/m9.figshare.17004288
title: Additional file 1 of Identification of key genes and pathways associated with resting mast cells in meningioma

description: Additional file 1: Supplementary Table 1. The differentially expressed genes in yellow module.
DOI: 10.6084/m9.figshare.19625836
title: MiR-4733-5p promotes gallbladder carcinoma progression via directly targeting kruppel like factor 7

description: Gallbladder carcinoma (GBC) is highly aggressive with poor prognosis. Accumulating reports show that miRNAs play critical roles in tumor progression. Previous studies have identified several miRNAs that promoted or inhibited GBC cell proliferation and/or metastasis. Here, we used the Gene Expression Omnibus (GEO) dataset to identify dysregulated miRNAs in GBC, followed by validating the upregulation of the miR-4733-5p and downregulation of kruppel-like factor 7 (KLF7) in GBC biopsies by quantitative real-time PCR (RT-qPCR), in situ hybridization (ISH) staining, and immunohistochemistry (IHC) assays. GBC cell proliferation and invasion capacities mediated by miR-4733-5p were evaluated by a series of function assays <i>in vitro</i>, including CCK-8, colony formation assay, wound healing assay and transwell assay. Xenograft tumor model found that miR-4733-5p promoted GBC tumor growth <i>in vivo</i>. This study clarified that miR-4733-5p was upregulated in GBC and promoted GBC cell proliferation via directly binding to 3’ untranslated region (UTR) of <i>KLF</i>, which was downregulated and prohibited the proliferation and migration of GBC cells.
DOI: 10.6084/m9.figshare.19625836.v1
title: MiR-4733-5p promotes gallbladder carcinoma progression via directly targeting kruppel like factor 7

description: Gallbladder carcinoma (GBC) is highly aggressive with poor prognosis. Accumulating reports show that miRNAs play critical roles in tumor progression. Previous studies have identified several miRNAs that promoted or inhibited GBC cell proliferation and/or metastasis. Here, we used the Gene Expression Omnibus (GEO) dataset to identify dysregulated miRNAs in GBC, followed by validating the upregulation of the miR-4733-5p and downregulation of kruppel-like factor 7 (KLF7) in GBC biopsies by quantitative real-time PCR (RT-qPCR), in situ hybridization (ISH) staining, and immunohistochemistry (IHC) assays. GBC cell proliferation and invasion capacities mediated by miR-4733-5p were evaluated by a series of function assays <i>in vitro</i>, including CCK-8, colony formation assay, wound healing assay and transwell assay. Xenograft tumor model found that miR-4733-5p promoted GBC tumor growth <i>in vivo</i>. This study clarified that miR-4733-5p was upregulated in GBC and promoted GBC cell proliferation via directly binding to 3’ untranslated region (UTR) of <i>KLF</i>, which was downregulated and prohibited the proliferation and migration of GBC cells.
DOI: 10.6084/m9.figshare.19101516
title: Additional file 10 of Genome-wide analysis of TALE superfamily in Triticum aestivum reveals TaKNOX11-A is involved in abiotic stress response

description: Additional file 10: Table S10. Homoeologous TALE genes in wheat.
DOI: 10.6084/m9.figshare.19101573
title: Additional file 1 of Genome-wide run of homozygosity analysis reveals candidate genomic regions associated with environmental adaptations of Tibetan native chickens

description: Additional file 1.
DOI: 10.14272/qirbwrvtfhdfhs-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C15H13ClN6O4/c1-9-5-15(20-7-11(17-19-20)8-26-10(2)23)18-21(9)14-4-3-12(22(24)25)6-13(14)16/h3-7H,8H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3149 (vw), 3108 (vw), 3091 (vw), 1740 (vs), 1604 (w), 1587 (w), 1558 (s), 1530 (vs), 1497 (vs), 1468 (w), 1442 (w), 1404 (w), 1346 (vs), 1289 (w), 1224 (vs), 1174 (w), 1137 (w), 1119 (w), 1072 (m), 1028 (vs), 1013 (vs), 967 (m), 945 (s), 911 (m), 887 (vs), 837 (m), 773 (vs), 748 (vs), 724 (s), 690 (m), 667 (w), 637 (w), 620 (w), 603 (w), 574 (w), 555 (w), 533 (m), 480 (m), 452 (w), 409 (w), 399 (w), 388 (w), 375 (w) cm–1.
DOI: 10.14272/qirbwrvtfhdfhs-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C15H13ClN6O4/c1-9-5-15(20-7-11(17-19-20)8-26-10(2)23)18-21(9)14-4-3-12(22(24)25)6-13(14)16/h3-7H,8H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 170.7 (Cq), 148.4 (Cq), 147.7 (Cq), 143.5 (Cq), 143.1 (Cq), 141.5 (Cq), 133.8 (Cq), 130.7 (CH), 125.8 (CH), 122.8 (CH), 121.2 (CH), 98.3 (CH), 57.4 (CH2), 20.8 (CH3), 11.7 (CH3).
DOI: 10.14272/qirbwrvtfhdfhs-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C15H13ClN6O4/c1-9-5-15(20-7-11(17-19-20)8-26-10(2)23)18-21(9)14-4-3-12(22(24)25)6-13(14)16/h3-7H,8H2,1-2H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/qirbwrvtfhdfhs-uhfffaoysa-n.1
title: (1-(1-(2-chloro-4-nitrophenyl)-5-methyl-1H-pyrazol-3-yl)-1H-1,2,3-triazol-4-yl)methyl acetate
title: InChI=1S/C15H13ClN6O4/c1-9-5-15(20-7-11(17-19-20)8-26-10(2)23)18-21(9)14-4-3-12(22(24)25)6-13(14)16/h3-7H,8H2,1-2H3

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/C15H13ClN6O4/c1-9-5-15(20-7-11(17-19-20)8-26-10(2)23)18-21(9)14-4-3-12(22(24)25)6-13(14)16/h3-7H,8H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CC(=O)OCc1nnn(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-23365

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 113.3 - 114.3 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

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

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/qirbwrvtfhdfhs-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C15H13ClN6O4/c1-9-5-15(20-7-11(17-19-20)8-26-10(2)23)18-21(9)14-4-3-12(22(24)25)6-13(14)16/h3-7H,8H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qirbwrvtfhdfhs-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C15H13ClN6O4/c1-9-5-15(20-7-11(17-19-20)8-26-10(2)23)18-21(9)14-4-3-12(22(24)25)6-13(14)16/h3-7H,8H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.46 (d, J = 2.4 Hz, 1H), 8.31 (dd, J = 2.4 Hz, J = 8.7 Hz, 1H), 8.23 (s, 1H), 7.68 (d, J = 8.7 Hz, 1H), 6.77 (d, J = 0.7 Hz, 1H), 5.26 (s, 2H), 2.27 (d, J = 0.6 Hz, 3H), 2.07 (s, 3H).
DOI: 10.14272/qirbwrvtfhdfhs-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C15H13ClN6O4/c1-9-5-15(20-7-11(17-19-20)8-26-10(2)23)18-21(9)14-4-3-12(22(24)25)6-13(14)16/h3-7H,8H2,1-2H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 377/379 (100/33) [M+H]+, 307 (11), 289 (47), 243 (17), 191 (11), 154 (40), 147 (14), 136 (33), 131 (13), 121 (10), 109 (19), 105 (13), 95 (29). HRMS–FAB (C15H14O4N6Cl) (m/z): [M+H]+ Calcd 377.0760; Found 377.0761.The higher masses are impurities from the device.
DOI: 10.14272/qirbwrvtfhdfhs-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C15H13ClN6O4/c1-9-5-15(20-7-11(17-19-20)8-26-10(2)23)18-21(9)14-4-3-12(22(24)25)6-13(14)16/h3-7H,8H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qirbwrvtfhdfhs-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C15H13ClN6O4/c1-9-5-15(20-7-11(17-19-20)8-26-10(2)23)18-21(9)14-4-3-12(22(24)25)6-13(14)16/h3-7H,8H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/gkodormdvgughl-lsdhqdqosa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H27N5O2/c1-6-26-19(25)17-13-23(12-16-10-8-7-9-11-16)21-18(17)20-22-24(14(2)3)15(4)5/h7-11,13-15H,6,12H2,1-5H3/b22-20+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.63 (s, 1H), 7.31–7.20 (m, 5H), 5.17 (s, 2H), 5.06–4.99 (m, 1H), 4.14 (q, J = 7.2 Hz, 2H), 4.06–3.97 (m, 1H), 1.30 (d, J = 6.5 Hz, 6H), 1.25 (d, J = 6.6 Hz, 6H), 1.20 (t, J = 7.2 Hz, 3H).
DOI: 10.14272/gkodormdvgughl-lsdhqdqosa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H27N5O2/c1-6-26-19(25)17-13-23(12-16-10-8-7-9-11-16)21-18(17)20-22-24(14(2)3)15(4)5/h7-11,13-15H,6,12H2,1-5H3/b22-20+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ubbfwztuxpgxcp-qurgraslsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H27N5O2/c1-6-26-19(25)17-12-20-23(13-16-10-8-7-9-11-16)18(17)21-22-24(14(2)3)15(4)5/h7-12,14-15H,6,13H2,1-5H3/b22-21+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.86 (s, 1H), 7.30–7.20 (m, 3H), 7.17–7.15 (m, 2H), 5.32 (s, 2H), 5.19 (quint, J = 6.8 Hz, 1H), 4.23 (q, J = 7.1 Hz, 2H), 4.01 (quint, J = 6.6 Hz, 1H), 1.32–1.25 (m, 15H).
DOI: 10.14272/ubbfwztuxpgxcp-qurgraslsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H27N5O2/c1-6-26-19(25)17-12-20-23(13-16-10-8-7-9-11-16)18(17)21-22-24(14(2)3)15(4)5/h7-12,14-15H,6,13H2,1-5H3/b22-21+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ubbfwztuxpgxcp-qurgraslsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H27N5O2/c1-6-26-19(25)17-12-20-23(13-16-10-8-7-9-11-16)18(17)21-22-24(14(2)3)15(4)5/h7-12,14-15H,6,13H2,1-5H3/b22-21+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3114 (vw), 3088 (vw), 3063 (vw), 3033 (vw), 2975 (w), 2934 (w), 2905 (w), 2871 (w), 1715 (vs), 1698 (vs), 1606 (w), 1587 (w), 1538 (s), 1496 (w), 1470 (s), 1455 (m), 1407 (vs), 1383 (vs), 1361 (vs), 1279 (s), 1247 (vs), 1214 (vs), 1177 (vs), 1156 (vs), 1129 (s), 1096 (vs), 1075 (s), 1030 (vs), 1001 (m), 946 (w), 928 (w), 908 (m), 884 (m), 868 (m), 837 (m), 775 (s), 730 (vs), 718 (s), 696 (s), 653 (w), 605 (m), 575 (m), 561 (m), 540 (w), 487 (w), 459 (w), 426 (w), 411 (w), 395 (w) cm–1.
DOI: 10.14272/gkodormdvgughl-lsdhqdqosa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H27N5O2/c1-6-26-19(25)17-13-23(12-16-10-8-7-9-11-16)21-18(17)20-22-24(14(2)3)15(4)5/h7-11,13-15H,6,12H2,1-5H3/b22-20+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 163.1 (Cq), 159.7 (Cq), 135.3 (Cq), 134.0 (CH), 128.8 (CH, 2C), 128.3 (CH), 128.2 (CH, 2C), 106.5 (Cq), 59.8 (CH2), 56.4 (CH2), 50.4 (CH), 46.6 (CH), 23.2 (CH3, 2C), 19.0 (CH3, 2C), 14.4 (CH3). Impurities: This spectrum contains cyclohexane at 26.7 ppm.
DOI: 10.14272/ubbfwztuxpgxcp-qurgraslsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H27N5O2/c1-6-26-19(25)17-12-20-23(13-16-10-8-7-9-11-16)18(17)21-22-24(14(2)3)15(4)5/h7-12,14-15H,6,13H2,1-5H3/b22-21+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/gkodormdvgughl-lsdhqdqosa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C19H27N5O2/c1-6-26-19(25)17-13-23(12-16-10-8-7-9-11-16)21-18(17)20-22-24(14(2)3)15(4)5/h7-11,13-15H,6,12H2,1-5H3/b22-20+

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/ubbfwztuxpgxcp-qurgraslsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C19H27N5O2/c1-6-26-19(25)17-12-20-23(13-16-10-8-7-9-11-16)18(17)21-22-24(14(2)3)15(4)5/h7-12,14-15H,6,13H2,1-5H3/b22-21+

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ubbfwztuxpgxcp-qurgraslsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C19H27N5O2/c1-6-26-19(25)17-12-20-23(13-16-10-8-7-9-11-16)18(17)21-22-24(14(2)3)15(4)5/h7-12,14-15H,6,13H2,1-5H3/b22-21+

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
 
 MS (FAB, Matrix: 3-NBA): m/z (%) = 359 (21) [M+2H]+, 358 (100) [M+H]+, 357 (12) [M]+, 312 (28), 257 (13), 229 (21), 111 (10), 109 (15), 100 (25), 97 (21), 95 (23), 93 (10), 91 (64).HRMS–FAB (m/z): [M+H]+ Calcd for C19H28O2N5, 358.2243; Found, 358.2241.
DOI: 10.14272/ubbfwztuxpgxcp-qurgraslsa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C19H27N5O2/c1-6-26-19(25)17-12-20-23(13-16-10-8-7-9-11-16)18(17)21-22-24(14(2)3)15(4)5/h7-12,14-15H,6,13H2,1-5H3/b22-21+

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/gkodormdvgughl-lsdhqdqosa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C19H27N5O2/c1-6-26-19(25)17-13-23(12-16-10-8-7-9-11-16)21-18(17)20-22-24(14(2)3)15(4)5/h7-11,13-15H,6,12H2,1-5H3/b22-20+

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
 
 MS (FAB, Matrix: 3-NBA): m/z (%) = 359 (22) [M+2H]+, 358 (100) [M+H]+, 357 (16) [M]+, 312 (14), 257 (49), 100 (27), 99 (12), 91 (57), 69 (10), 57 (13), 55 (12).HRMS–FAB (m/z): [M+H]+ Calcd for C19H28O2N5, 358.2243; Found, 358.2241.
DOI: 10.14272/gkodormdvgughl-lsdhqdqosa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C19H27N5O2/c1-6-26-19(25)17-13-23(12-16-10-8-7-9-11-16)21-18(17)20-22-24(14(2)3)15(4)5/h7-11,13-15H,6,12H2,1-5H3/b22-20+

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ubbfwztuxpgxcp-qurgraslsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H27N5O2/c1-6-26-19(25)17-12-20-23(13-16-10-8-7-9-11-16)18(17)21-22-24(14(2)3)15(4)5/h7-12,14-15H,6,13H2,1-5H3/b22-21+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 163.2 (Cq), 151.9 (Cq), 141.6 (CH), 136.9 (Cq), 128.4 (CH, 2C), 127.4 (CH), 127.2 (CH, 2C), 102.9 (Cq), 59.5 (CH2), 52.4 (CH2), 50.2 (CH), 47.1 (CH), 23.4 (CH3, 2C), 18.9 (CH3, 2C), 14.4 (CH3).
DOI: 10.14272/gkodormdvgughl-lsdhqdqosa-n.1
title: ethyl (E)-1-benzyl-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C19H27N5O2/c1-6-26-19(25)17-13-23(12-16-10-8-7-9-11-16)21-18(17)20-22-24(14(2)3)15(4)5/h7-11,13-15H,6,12H2,1-5H3/b22-20+

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/C19H27N5O2/c1-6-26-19(25)17-13-23(12-16-10-8-7-9-11-16)21-18(17)20-22-24(14(2)3)15(4)5/h7-11,13-15H,6,12H2,1-5H3/b22-20+, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1cn(nc1/N=N/N(C(C)C)C(C)C)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-24532

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 98.4 - 98.9 (°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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H 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/ubbfwztuxpgxcp-qurgraslsa-n.1
title: ethyl (E)-1-benzyl-5-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C19H27N5O2/c1-6-26-19(25)17-12-20-23(13-16-10-8-7-9-11-16)18(17)21-22-24(14(2)3)15(4)5/h7-12,14-15H,6,13H2,1-5H3/b22-21+

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/C19H27N5O2/c1-6-26-19(25)17-12-20-23(13-16-10-8-7-9-11-16)18(17)21-22-24(14(2)3)15(4)5/h7-12,14-15H,6,13H2,1-5H3/b22-21+, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1cnn(c1/N=N/N(C(C)C)C(C)C)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-24540

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 57.7 - 59.3 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H 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/gkodormdvgughl-lsdhqdqosa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H27N5O2/c1-6-26-19(25)17-13-23(12-16-10-8-7-9-11-16)21-18(17)20-22-24(14(2)3)15(4)5/h7-11,13-15H,6,12H2,1-5H3/b22-20+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3114 (w), 3067 (w), 2983 (w), 2972 (w), 2931 (w), 2871 (w), 1683 (vs), 1643 (w), 1605 (vw), 1544 (s), 1496 (w), 1485 (w), 1466 (m), 1451 (s), 1404 (vs), 1374 (s), 1363 (s), 1346 (m), 1334 (w), 1327 (m), 1302 (w), 1268 (s), 1238 (vs), 1221 (vs), 1152 (vs), 1136 (m), 1122 (vs), 1103 (vs), 1077 (m), 1030 (s), 1024 (s), 989 (m), 963 (w), 928 (w), 905 (w), 892 (w), 873 (w), 863 (w), 820 (w), 781 (vs), 771 (m), 732 (vs), 718 (s), 705 (m), 696 (m), 652 (w), 635 (w), 623 (w), 582 (w), 562 (m), 551 (m), 528 (w), 490 (w), 462 (m), 442 (w), 421 (w), 407 (w), 391 (w), 378 (w) cm–1.
DOI: 10.14272/gkodormdvgughl-lsdhqdqosa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H27N5O2/c1-6-26-19(25)17-13-23(12-16-10-8-7-9-11-16)21-18(17)20-22-24(14(2)3)15(4)5/h7-11,13-15H,6,12H2,1-5H3/b22-20+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xuzxralopoufgp-bmradrmjsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H22N6/c1-9(2)18-8-12(7-14)13(16-18)15-17-19(10(3)4)11(5)6/h8-11H,1-6H3/b17-15+

description: dataset for distortionless enhancement with polarization transfer (DEPT)