cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.22630754.v1
title: Elucidation of conserved multi-epitope vaccine against <i>Leishmania donovani</i> using reverse vaccinology

description: Visceral leishmaniasis (VL) is a tropical disease that causes severe public health problems in humans when untreated. As no licensed vaccine exists against VL, we aimed to formulate a potential MHC-restricted chimeric vaccine construct against this dreadful parasitic disease. Amastin-like protein derived from <i>L. donovani</i> is considered to be stable, immunogenic and non-allergic. A comprehensive established framework was used to explore the set of immunogenic epitopes with estimated population coverage of 96.08% worldwide. The rigorous assessment revealed 6 promiscuous T-epitopes which can plausibly be presented by more than 66 diverse HLA alleles. Further docking and simulation study of peptide receptor complexes identified a strong and stable binding interaction with better structural compactness. The predicted epitopes were combined with appropriate linkers and adjuvant molecules and their translation efficiency was evaluated in pET28+(a), an bacterial expression vector using in-silico cloning. Molecular docking followed by MD simulation study revealed a stable interaction between chimeric vaccine construct with TLRs. Immune simulation of the chimeric vaccine constructs showed an elevated Th1 immune response against both B and T epitopes. With this, the detailed computational analysis suggested that the chimeric vaccine construct can evoke a robust immune response against <i>Leishmania donovani</i> infection. Future studies are required to validate the role of amastin as a promising vaccine target. Communicated by Ramaswamy H. Sarma
DOI: 10.14272/xcksgkzxexjboy-wcwdxbqesa-n.1
title: ethyl (E)-1-(3,5-difluorobenzyl)-5-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C19H25F2N5O2/c1-6-28-19(27)17-10-22-25(11-14-7-15(20)9-16(21)8-14)18(17)23-24-26(12(2)3)13(4)5/h7-10,12-13H,6,11H2,1-5H3/b24-23+

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/C19H25F2N5O2/c1-6-28-19(27)17-10-22-25(11-14-7-15(20)9-16(21)8-14)18(17)23-24-26(12(2)3)13(4)5/h7-10,12-13H,6,11H2,1-5H3/b24-23+, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1cnn(c1/N=N/N(C(C)C)C(C)C)Cc1cc(F)cc(c1)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-18370

 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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F 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.8091758.v1
title: The differences in homeostasis model assessment values in type 2 diabetic patients with different lengths of history of diabetes

description: ABSTRACT Objective Type 2 diabetes (T2DM) is characterized by the progressive deterioration of pancreatic islet β-cell function over time and insulin resistance. Knowing more about the differences in pancreatic islet function in T2DM patients who have had diabetes for different lengths of time can help improve therapy for T2DM. Subjects and methods We conducted a cross-sectional study to compare islet β-cell function and insulin resistance in T2DM patients (n = 3,254) who had had diabetes for different lengths of time and those in normal controls (n = 794) using ANOVA and LSD analysis. Results We found that compared with that in normal controls, HOMA-β in T2DM patients with a history of diabetes of less than 1 year was lower (approximately 52% of that of normal controls, p = 0.003), while HOMA-IR in these patients was higher (approximately 50% of that of normal controls, p = 0.007). Compared with that in other diabetic patients, HOMA-β in patients with a history of diabetes of more than 30 years was the lowest. HOMA-IR in patients with a history of diabetes of between 20 and 30 years was lower than that in other diabetic patients (p &lt; 0.05). Conclusions There were obvious decreases in HOMA-β and increases in HOMA-IR in T2DM patients with a history of diabetes of less than 1 year compared with those in normal controls. Therefore, early screening and intervention for T2DM might help improve islet function and delay the progression of diabetes.
DOI: 10.6084/m9.figshare.23290531
title: Additional file 4 of Deep learning classification of uveal melanoma based on histopathological images and identification of a novel indicator for prognosis of patients

description: Additional file 4: Table S4. The differentially expressed genes (DEGs) in TCGA-UVM cohort.
DOI: 10.6084/m9.figshare.8091758
title: The differences in homeostasis model assessment values in type 2 diabetic patients with different lengths of history of diabetes

description: ABSTRACT Objective Type 2 diabetes (T2DM) is characterized by the progressive deterioration of pancreatic islet β-cell function over time and insulin resistance. Knowing more about the differences in pancreatic islet function in T2DM patients who have had diabetes for different lengths of time can help improve therapy for T2DM. Subjects and methods We conducted a cross-sectional study to compare islet β-cell function and insulin resistance in T2DM patients (n = 3,254) who had had diabetes for different lengths of time and those in normal controls (n = 794) using ANOVA and LSD analysis. Results We found that compared with that in normal controls, HOMA-β in T2DM patients with a history of diabetes of less than 1 year was lower (approximately 52% of that of normal controls, p = 0.003), while HOMA-IR in these patients was higher (approximately 50% of that of normal controls, p = 0.007). Compared with that in other diabetic patients, HOMA-β in patients with a history of diabetes of more than 30 years was the lowest. HOMA-IR in patients with a history of diabetes of between 20 and 30 years was lower than that in other diabetic patients (p &lt; 0.05). Conclusions There were obvious decreases in HOMA-β and increases in HOMA-IR in T2DM patients with a history of diabetes of less than 1 year compared with those in normal controls. Therefore, early screening and intervention for T2DM might help improve islet function and delay the progression of diabetes.
DOI: 10.14272/gukoagusporkbw-ccezhusrsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H23N5/c1-9(2)16(10(3)4)15-14-12-7-8-13-17(12)11(5)6/h7-11H,1-6H3/b15-14+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.40 (d, J = 1.8 Hz, 1H), 6.05 (d, J = 2.1 Hz, 1H), 5.08 (br, s, 1H), 4.95 (sept, J = 6.7 Hz, 1H), 4.01 (br, s, 1H), 1.51 (d, J = 6.7 Hz, 6H), 1.32 (br, d, J = 26.5 Hz, 12H).
DOI: 10.14272/gukoagusporkbw-ccezhusrsa-n.1
title: (E)-5-(3,3-diisopropyltriaz-1-en-1-yl)-1-isopropyl-1H-pyrazole
title: InChI=1S/C12H23N5/c1-9(2)16(10(3)4)15-14-12-7-8-13-17(12)11(5)6/h7-11H,1-6H3/b15-14+

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/C12H23N5/c1-9(2)16(10(3)4)15-14-12-7-8-13-17(12)11(5)6/h7-11H,1-6H3/b15-14+, and canonical SMILES descriptor[cheminf_000007]: CC(N(C(C)C)/N=N/c1ccnn1C(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-19359

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 82.4 - 83.3 (°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:0000599 | correlation spectroscopy (COSY)
 
 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/gukoagusporkbw-ccezhusrsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H23N5/c1-9(2)16(10(3)4)15-14-12-7-8-13-17(12)11(5)6/h7-11H,1-6H3/b15-14+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 150.7 (Cq), 138.0 (CH), 90.1 (CH), 49.8 (CH), 48.9 (CH), 46.7 (CH), 23.6 (CH3, 2C), 22.2 (CH3, 2C), 19.1 (CH3, 2C).
DOI: 10.14272/gukoagusporkbw-ccezhusrsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H23N5/c1-9(2)16(10(3)4)15-14-12-7-8-13-17(12)11(5)6/h7-11H,1-6H3/b15-14+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/gukoagusporkbw-ccezhusrsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C12H23N5/c1-9(2)16(10(3)4)15-14-12-7-8-13-17(12)11(5)6/h7-11H,1-6H3/b15-14+

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 30 °C), m/z (%): 237 (61) [M]+, 137 (100), 100 (15), 81 (13), 67 (20), 58 (21).HRMS–EI (C12H23N5) (m/z): [M]+ Calcd 237.1948; Found 237.1950.
DOI: 10.14272/gukoagusporkbw-ccezhusrsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H23N5/c1-9(2)16(10(3)4)15-14-12-7-8-13-17(12)11(5)6/h7-11H,1-6H3/b15-14+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 2973 (m), 2934 (w), 2874 (w), 1516 (w), 1462 (m), 1411 (vs), 1380 (s), 1364 (vs), 1322 (w), 1249 (vs), 1220 (vs), 1156 (s), 1130 (s), 1102 (vs), 1089 (s), 1055 (w), 1043 (s), 1018 (s), 929 (s), 907 (m), 884 (m), 877 (w), 839 (w), 762 (vs), 721 (w), 687 (w), 657 (w), 601 (w), 557 (s), 537 (s), 527 (s), 445 (m) cm–1.
DOI: 10.14272/lfarjnujjhvzhp-fywrmaatsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H23N5/c1-9(2)16-8-7-12(14-16)13-15-17(10(3)4)11(5)6/h7-11H,1-6H3/b15-13+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lfarjnujjhvzhp-fywrmaatsa-n.1
title: (E)-3-(3,3-diisopropyltriaz-1-en-1-yl)-1-isopropyl-1H-pyrazole
title: InChI=1S/C12H23N5/c1-9(2)16-8-7-12(14-16)13-15-17(10(3)4)11(5)6/h7-11H,1-6H3/b15-13+

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/C12H23N5/c1-9(2)16-8-7-12(14-16)13-15-17(10(3)4)11(5)6/h7-11H,1-6H3/b15-13+, and canonical SMILES descriptor[cheminf_000007]: CC(N(C(C)C)/N=N/c1ccn(n1)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-19369

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 80.6 - 86.5 (°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:0000599 | correlation spectroscopy (COSY)
 
 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/lfarjnujjhvzhp-fywrmaatsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H23N5/c1-9(2)16-8-7-12(14-16)13-15-17(10(3)4)11(5)6/h7-11H,1-6H3/b15-13+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 2975 (m), 2932 (w), 2873 (w), 1514 (w), 1469 (w), 1452 (w), 1426 (vs), 1412 (vs), 1384 (m), 1375 (m), 1364 (s), 1339 (s), 1317 (w), 1242 (vs), 1228 (vs), 1197 (w), 1153 (vs), 1129 (s), 1101 (m), 1081 (w), 1052 (m), 1030 (s), 1000 (w), 982 (w), 908 (w), 878 (w), 832 (w), 749 (vs), 708 (w), 659 (w), 637 (w), 585 (w), 557 (m), 524 (w), 424 (w), 380 (w) cm–1.
DOI: 10.14272/lfarjnujjhvzhp-fywrmaatsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H23N5/c1-9(2)16-8-7-12(14-16)13-15-17(10(3)4)11(5)6/h7-11H,1-6H3/b15-13+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lfarjnujjhvzhp-fywrmaatsa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C12H23N5/c1-9(2)16-8-7-12(14-16)13-15-17(10(3)4)11(5)6/h7-11H,1-6H3/b15-13+

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/gukoagusporkbw-ccezhusrsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C12H23N5/c1-9(2)16(10(3)4)15-14-12-7-8-13-17(12)11(5)6/h7-11H,1-6H3/b15-14+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/lfarjnujjhvzhp-fywrmaatsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C12H23N5/c1-9(2)16-8-7-12(14-16)13-15-17(10(3)4)11(5)6/h7-11H,1-6H3/b15-13+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/gukoagusporkbw-ccezhusrsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H23N5/c1-9(2)16(10(3)4)15-14-12-7-8-13-17(12)11(5)6/h7-11H,1-6H3/b15-14+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/gukoagusporkbw-ccezhusrsa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C12H23N5/c1-9(2)16(10(3)4)15-14-12-7-8-13-17(12)11(5)6/h7-11H,1-6H3/b15-14+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/gukoagusporkbw-ccezhusrsa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C12H23N5/c1-9(2)16(10(3)4)15-14-12-7-8-13-17(12)11(5)6/h7-11H,1-6H3/b15-14+

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/lfarjnujjhvzhp-fywrmaatsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H23N5/c1-9(2)16-8-7-12(14-16)13-15-17(10(3)4)11(5)6/h7-11H,1-6H3/b15-13+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 161.8 (Cq), 127.2 (CH), 92.3 (CH), 53.6 (CH), 48.2 (CH), 45.1 (CH), 23.8 (CH3, 2C), 22.8 (CH3, 2C), 19.4 (CH3, 2C).
DOI: 10.14272/lfarjnujjhvzhp-fywrmaatsa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C12H23N5/c1-9(2)16-8-7-12(14-16)13-15-17(10(3)4)11(5)6/h7-11H,1-6H3/b15-13+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/lfarjnujjhvzhp-fywrmaatsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C12H23N5/c1-9(2)16-8-7-12(14-16)13-15-17(10(3)4)11(5)6/h7-11H,1-6H3/b15-13+

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 30 °C), m/z (%): 237 (29) [M]+, 155 (11), 137 (100), 100 (14), 91 (13), 67 (15), 58 (13).HRMS–EI (C12H23N5) (m/z): [M]+ Calcd 237.1948; Found 237.1950.
DOI: 10.14272/lfarjnujjhvzhp-fywrmaatsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H23N5/c1-9(2)16-8-7-12(14-16)13-15-17(10(3)4)11(5)6/h7-11H,1-6H3/b15-13+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.28 (d, J = 2.3 Hz, 1H), 6.19 (d, J = 2.3 Hz, 1H), 5.46 (br, s, 1H), 4.42 (sept, J = 6.7 Hz, 1H), 3.94 (br, s, 1H), 1.51 (d, J = 6.7 Hz, 6H), 1.27 (br, d, J = 49.8 Hz, 12H).
DOI: 10.14272/zfewcqzpkgqxcj-ghvjwsgmsa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (1-[(3,5-difluorophenyl)methyl]-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazole-4-carbonitrile)
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-22-17-14(8-20)9-21-24(17)10-13-5-15(18)7-16(19)6-13/h5-7,9,11-12H,10H2,1-4H3/b23-22+

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 19F NMR (376 MHz, ppm) δ = -109.08–-109.16 (m).
DOI: 10.14272/zfewcqzpkgqxcj-ghvjwsgmsa-n/chmo0000470
title: mass spectrometry (MS) (1-[(3,5-difluorophenyl)methyl]-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazole-4-carbonitrile)
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-22-17-14(8-20)9-21-24(17)10-13-5-15(18)7-16(19)6-13/h5-7,9,11-12H,10H2,1-4H3/b23-22+

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 347 (100) [M]+1, 154 (20), 136 (15), 127 (13), 100 (10).HRMS–FAB (C17H21N6F2) (m/z): [M + H]+ Calcd 347.1790; Found 347.1792.
DOI: 10.14272/wsqpcvjpbsudnz-xtqsdgftsa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-21-17-14(8-20)10-24(22-17)9-13-5-15(18)7-16(19)6-13/h5-7,10-12H,9H2,1-4H3/b23-21+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 163.3 (dd, J = 250.3, 12.6 Hz, Cq, 2C), 163.2 (Cq), 138.7 (t, J = 8.9 Hz, Cq), 135.9 (CH), 114.8 (CH), 110.7 (dd, J = 7.7 Hz, J = 19.3 Hz, 2C, CH), 104.0 (t, J = 25.0 Hz, CH), 82.0 (Cq), 55.6 (t, J = 2.3 Hz, CH2), 49.8, 46.5, 23.2 (2C, CH3), 19.1 (2C, CH3).
DOI: 10.14272/wsqpcvjpbsudnz-xtqsdgftsa-n/chmo0000596.2
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-21-17-14(8-20)10-24(22-17)9-13-5-15(18)7-16(19)6-13/h5-7,10-12H,9H2,1-4H3/b23-21+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wsqpcvjpbsudnz-xtqsdgftsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-21-17-14(8-20)10-24(22-17)9-13-5-15(18)7-16(19)6-13/h5-7,10-12H,9H2,1-4H3/b23-21+

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 120 °C), m/z (%): 346 (42) [M]+, 303 (11), 246 (89), 191 (12), 127 (100), 100 (70), 58 (49).HRMS–EI (C17H20N6F2) (m/z): [M]+ Calcd 346.1712; Found 346.1712.
DOI: 10.14272/wsqpcvjpbsudnz-xtqsdgftsa-n.2
title: (E)-1-(3,5-difluorobenzyl)-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-21-17-14(8-20)10-24(22-17)9-13-5-15(18)7-16(19)6-13/h5-7,10-12H,9H2,1-4H3/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/C17H20F2N6/c1-11(2)25(12(3)4)23-21-17-14(8-20)10-24(22-17)9-13-5-15(18)7-16(19)6-13/h5-7,10-12H,9H2,1-4H3/b23-21+, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cn(nc1/N=N/N(C(C)C)C(C)C)Cc1cc(F)cc(c1)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-19826

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 144.9 - 145.7 (°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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F 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