cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/nuenleywzunrjy-zntnexazsa-n.1
title: ethyl (E)-1-(3-cyanobenzyl)-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C20H26N6O2/c1-6-28-20(27)18-13-25(12-17-9-7-8-16(10-17)11-21)23-19(18)22-24-26(14(2)3)15(4)5/h7-10,13-15H,6,12H2,1-5H3/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/C20H26N6O2/c1-6-28-20(27)18-13-25(12-17-9-7-8-16(10-17)11-21)23-19(18)22-24-26(14(2)3)15(4)5/h7-10,13-15H,6,12H2,1-5H3/b24-22+, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1cn(nc1/N=N/N(C(C)C)C(C)C)Cc1cccc(c1)C#N, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-18359

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 99.3 - 104.3 (°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:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/wtpbprnmorpmpy-wcwdxbqesa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H26N6O2/c1-6-28-20(27)18-12-22-25(13-17-9-7-8-16(10-17)11-21)19(18)23-24-26(14(2)3)15(4)5/h7-10,12,14-15H,6,13H2,1-5H3/b24-23+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.84 (s, 1H), 7.54–7.49 (m, 1H), 7.44–7.32 (m, 3H), 5.31 (s, 2H), 5.14 (sept, J = 6.8 Hz, 1H), 4.21 (q, J = 7.2 Hz, 2H), 4.01 (sept, J = 6.6 Hz, 1H), 1.30–1.23 (m, 15H).
DOI: 10.14272/nuenleywzunrjy-zntnexazsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H26N6O2/c1-6-28-20(27)18-13-25(12-17-9-7-8-16(10-17)11-21)23-19(18)22-24-26(14(2)3)15(4)5/h7-10,13-15H,6,12H2,1-5H3/b24-22+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.81 (s, 1H), 7.60 (dt, J = 7.2, 1.7 Hz, 1H), 7.57–7.53 (m, 1H), 7.51–7.44 (m, 2H), 5.26 (s, 2H), 5.13 (sept, J = 6.9 Hz, 1H), 4.24 (q, J = 7.1 Hz, 2H), 4.14–4.03 (m, 1H), 1.37–1.28 (m, 15H). Impurities: ethyl acetate at 4.12 ppm (q), 2.04 ppm (s) and 1.25 ppm (t).
DOI: 10.14272/nuenleywzunrjy-zntnexazsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C20H26N6O2/c1-6-28-20(27)18-13-25(12-17-9-7-8-16(10-17)11-21)23-19(18)22-24-26(14(2)3)15(4)5/h7-10,13-15H,6,12H2,1-5H3/b24-22+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3112 (vw), 3065 (vw), 2980 (w), 2941 (w), 2931 (w), 2905 (vw), 2870 (vw), 2228 (w), 1684 (vs), 1547 (m), 1483 (w), 1458 (w), 1441 (w), 1429 (w), 1400 (vs), 1384 (vs), 1368 (s), 1350 (s), 1336 (w), 1273 (s), 1245 (vs), 1215 (s), 1154 (vs), 1123 (vs), 1108 (vs), 1096 (vs), 1028 (s), 1009 (m), 999 (w), 925 (w), 899 (w), 874 (w), 863 (w), 817 (m), 796 (m), 781 (vs), 759 (w), 727 (w), 708 (w), 686 (s), 630 (m), 572 (w), 557 (m), 534 (w), 443 (m), 418 (w) cm–1.
DOI: 10.14272/nuenleywzunrjy-zntnexazsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H26N6O2/c1-6-28-20(27)18-13-25(12-17-9-7-8-16(10-17)11-21)23-19(18)22-24-26(14(2)3)15(4)5/h7-10,13-15H,6,12H2,1-5H3/b24-22+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 162.9 (Cq), 160.2 (Cq), 137.4 (Cq), 134.4 (CH), 132.0 (CH), 131.8 (CH), 131.1 (CH), 129.6 (CH), 118.2 (Cq), 113.0 (Cq), 107.1 (Cq), 59.9 (CH2), 55.3 (CH2), 50.4 (CH), 46.7 (CH), 23.2 (CH3, 2C), 19.0 (CH3 ,2C), 14.4 (CH3). Impurities: ethyl acetate at 171.0, 60.3, 21.0 and 14.1 ppm.
DOI: 10.14272/acqcsrytlzficq-czizestlsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H21ClN6O2/c1-10(2)21(11(3)4)20-18-16-8-12(5)19-22(16)15-7-6-13(23(24)25)9-14(15)17/h6-11H,1-5H3/b20-18+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/tyzbfjhlbyoaau-czizestlsa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C16H21ClN6O2/c1-10(2)21(11(3)4)20-18-16-8-12(5)22(19-16)15-7-6-13(23(24)25)9-14(15)17/h6-11H,1-5H3/b20-18+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/acqcsrytlzficq-czizestlsa-n.1
title: (E)-1-(2-chloro-4-nitrophenyl)-5-(3,3-diisopropyltriaz-1-en-1-yl)-3-methyl-1H-pyrazole
title: InChI=1S/C16H21ClN6O2/c1-10(2)21(11(3)4)20-18-16-8-12(5)19-22(16)15-7-6-13(23(24)25)9-14(15)17/h6-11H,1-5H3/b20-18+

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/C16H21ClN6O2/c1-10(2)21(11(3)4)20-18-16-8-12(5)19-22(16)15-7-6-13(23(24)25)9-14(15)17/h6-11H,1-5H3/b20-18+, and canonical SMILES descriptor[cheminf_000007]: CC(N(C(C)C)/N=N/c1cc(nn1c1ccc(cc1Cl)[N+](=O)[O-])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-18390

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 74.0 - 77.7 (°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: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/acqcsrytlzficq-czizestlsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H21ClN6O2/c1-10(2)21(11(3)4)20-18-16-8-12(5)19-22(16)15-7-6-13(23(24)25)9-14(15)17/h6-11H,1-5H3/b20-18+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 154.0 (Cq), 151.1 (Cq), 147.2 (Cq), 143.0 (Cq), 133.1 (CH), 130.4 (CH), 125.4 (CH), 122.0 (CH), 91.9 (CH), 50.2 (CH), 47.3 (CH), 23.5 (CH3, 2C), 19.0 (CH3, 2C), 14.1 (CH3). Impurities: cyclohexane at 26.9 ppm.
DOI: 10.14272/acqcsrytlzficq-czizestlsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H21ClN6O2/c1-10(2)21(11(3)4)20-18-16-8-12(5)19-22(16)15-7-6-13(23(24)25)9-14(15)17/h6-11H,1-5H3/b20-18+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.37 (d, J = 2.4 Hz, 1H), 8.21 (dd, J = 2.4 Hz, J = 8.7 Hz, 1H), 7.67 (d, J = 8.7 Hz, 1H), 6.07 (s, 1H), 4.82 (sept, J = 6.8 Hz, 1H), 3.98 (sept, J = 6.5 Hz, 1H), 2.34 (s, 3H), 1.30 (d, J = 6.6 Hz, 6H), 1.13 (d, J = 6.7 Hz, 6H).Impurities: cyclohexane at 1.43 ppm.
DOI: 10.14272/tyzbfjhlbyoaau-czizestlsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H21ClN6O2/c1-10(2)21(11(3)4)20-18-16-8-12(5)22(19-16)15-7-6-13(23(24)25)9-14(15)17/h6-11H,1-5H3/b20-18+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 163.5 (Cq), 147.6 (Cq), 143.0 (Cq), 141.7 (Cq), 133.1 (Cq), 130.9 (CH), 125.5 (CH), 122.4 (CH), 95.6 (CH), 48.8 (CH), 45.9 (CH), 23.8 (CH3, 2C), 19.3 (CH3 ,2C), 11.8 (CH3).
DOI: 10.14272/tyzbfjhlbyoaau-czizestlsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H21ClN6O2/c1-10(2)21(11(3)4)20-18-16-8-12(5)22(19-16)15-7-6-13(23(24)25)9-14(15)17/h6-11H,1-5H3/b20-18+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/tyzbfjhlbyoaau-czizestlsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H21ClN6O2/c1-10(2)21(11(3)4)20-18-16-8-12(5)22(19-16)15-7-6-13(23(24)25)9-14(15)17/h6-11H,1-5H3/b20-18+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.41 (d, J = 2.6 Hz, 1H), 8.23 (dd, J = 2.5 Hz, J = 8.7 Hz, 1H), 7.67 (d, J = 8.8 Hz, 1H), 6.30 (d, J = 0.7 Hz, 1H), 5.40 (quint, J = 6.3 Hz, 1H), 4.00 (quint, J = 6.5 Hz, 1H), 2.20 (d, J = 0.6 Hz, 3H), 1.38 (d, J = 6.2 Hz, 6H), 1.22 (d, J = 6.6 Hz, 6H).
DOI: 10.14272/tyzbfjhlbyoaau-czizestlsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H21ClN6O2/c1-10(2)21(11(3)4)20-18-16-8-12(5)22(19-16)15-7-6-13(23(24)25)9-14(15)17/h6-11H,1-5H3/b20-18+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/tyzbfjhlbyoaau-czizestlsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C16H21ClN6O2/c1-10(2)21(11(3)4)20-18-16-8-12(5)22(19-16)15-7-6-13(23(24)25)9-14(15)17/h6-11H,1-5H3/b20-18+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/acqcsrytlzficq-czizestlsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C16H21ClN6O2/c1-10(2)21(11(3)4)20-18-16-8-12(5)19-22(16)15-7-6-13(23(24)25)9-14(15)17/h6-11H,1-5H3/b20-18+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/tyzbfjhlbyoaau-czizestlsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H21ClN6O2/c1-10(2)21(11(3)4)20-18-16-8-12(5)22(19-16)15-7-6-13(23(24)25)9-14(15)17/h6-11H,1-5H3/b20-18+

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 110 °C), m/z (%): 364/366 (22/8) [M]+, 293 (16), 264/266 (100/34), 219/221 (27/8), 190/192 (63/21), 163/165 (52/18), 155 (14), 148/150 (10/4), 127 (35), 114 (21), 100 (100), 86 (16), 70 (19), 58 (85). HRMS–EI (C16H21O2N6Cl) (m/z): [M]+ Calcd 364.1409; Found 364.1408.The higher masses are impurities from the device.
DOI: 10.14272/tyzbfjhlbyoaau-czizestlsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H21ClN6O2/c1-10(2)21(11(3)4)20-18-16-8-12(5)22(19-16)15-7-6-13(23(24)25)9-14(15)17/h6-11H,1-5H3/b20-18+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3070 (w), 2975 (w), 2931 (w), 2868 (w), 1587 (w), 1560 (w), 1523 (vs), 1497 (s), 1462 (m), 1445 (w), 1409 (vs), 1377 (vs), 1343 (vs), 1289 (m), 1247 (vs), 1220 (vs), 1156 (vs), 1123 (vs), 1098 (m), 1069 (m), 1038 (s), 1010 (s), 976 (m), 907 (m), 890 (vs), 877 (s), 856 (s), 836 (m), 798 (vs), 773 (vs), 754 (s), 739 (vs), 715 (m), 674 (m), 662 (w), 626 (w), 567 (w), 544 (m), 509 (m), 482 (m), 455 (m), 408 (m) cm–1.
DOI: 10.14272/tyzbfjhlbyoaau-czizestlsa-n.1
title: (E)-1-(2-chloro-4-nitrophenyl)-3-(3,3-diisopropyltriaz-1-en-1-yl)-5-methyl-1H-pyrazole
title: InChI=1S/C16H21ClN6O2/c1-10(2)21(11(3)4)20-18-16-8-12(5)22(19-16)15-7-6-13(23(24)25)9-14(15)17/h6-11H,1-5H3/b20-18+

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/C16H21ClN6O2/c1-10(2)21(11(3)4)20-18-16-8-12(5)22(19-16)15-7-6-13(23(24)25)9-14(15)17/h6-11H,1-5H3/b20-18+, and canonical SMILES descriptor[cheminf_000007]: CC(N(C(C)C)/N=N/c1nn(c(c1)C)c1ccc(cc1Cl)[N+](=O)[O-])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-18399

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 138.6 - 148.2 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

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

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/acqcsrytlzficq-czizestlsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H21ClN6O2/c1-10(2)21(11(3)4)20-18-16-8-12(5)19-22(16)15-7-6-13(23(24)25)9-14(15)17/h6-11H,1-5H3/b20-18+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/acqcsrytlzficq-czizestlsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H21ClN6O2/c1-10(2)21(11(3)4)20-18-16-8-12(5)19-22(16)15-7-6-13(23(24)25)9-14(15)17/h6-11H,1-5H3/b20-18+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3075 (w), 2975 (w), 2929 (w), 2870 (w), 1584 (w), 1520 (vs), 1499 (vs), 1469 (m), 1408 (vs), 1378 (s), 1360 (vs), 1343 (vs), 1296 (s), 1259 (s), 1245 (s), 1218 (s), 1160 (m), 1143 (s), 1125 (vs), 1120 (vs), 1096 (m), 1079 (m), 1037 (m), 1017 (vs), 975 (w), 926 (w), 904 (m), 891 (m), 875 (w), 840 (s), 790 (vs), 768 (vs), 751 (m), 734 (vs), 713 (w), 681 (m), 664 (w), 650 (w), 626 (w), 612 (w), 550 (m), 528 (m), 513 (m), 475 (m), 450 (w), 431 (w), 407 (m), 387 (w) cm–1.
DOI: 10.14272/acqcsrytlzficq-czizestlsa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C16H21ClN6O2/c1-10(2)21(11(3)4)20-18-16-8-12(5)19-22(16)15-7-6-13(23(24)25)9-14(15)17/h6-11H,1-5H3/b20-18+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/acqcsrytlzficq-czizestlsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H21ClN6O2/c1-10(2)21(11(3)4)20-18-16-8-12(5)19-22(16)15-7-6-13(23(24)25)9-14(15)17/h6-11H,1-5H3/b20-18+

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 90 °C), m/z (%): 364/366 (100/35) [M]+, 264/266 (85/30), 236/238 (24/7), 190/192 (37/13), 114 (15), 100 (91), 58 (53). HRMS–EI (C16H21O2N6Cl) (m/z): [M]+ Calcd 364.1409; Found 364.1411.
DOI: 10.14272/qkyktogqtoihko-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C10H15N5/c1-3-4-5-9-7-15(14-12-9)10-6-8(2)11-13-10/h6-7H,3-5H2,1-2H3,(H,11,13)

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 110 °C), m/z (%): 205 (2) [M]+, 176 (13), 162 (11), 134 (100), 108 (15).HRMS–EI (C10H15N5) (m/z): [M]+ Calcd 205.1322; Found 205.1321.
DOI: 10.14272/qkyktogqtoihko-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C10H15N5/c1-3-4-5-9-7-15(14-12-9)10-6-8(2)11-13-10/h6-7H,3-5H2,1-2H3,(H,11,13)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.6084/m9.figshare.21732916
title: Lack of bombesin receptor-activated protein homologous protein impairs hippocampal synaptic plasticity and promotes chronic unpredictable mild stress induced behavioral changes in mice

description: Bombesin receptor-activated protein (BRAP) and its homologous protein in mice, which is encoded by <i>bc004004</i> gene, were expressed abundantly in brain tissues with unknown functions. We treated <i>bc004004<sup>-/-</sup></i> mice with chronic unpredictable mild stress (CUMS) to test whether those mice were more vulnerable to stress-related disorders. The results of forced swimming test, sucrose preference test, and open field test showed that after being treated with CUMS for 28 days or 35 days both <i>bc004004<sup>-/-</sup></i> and <i>bc004004<sup>+/+</sup></i> mice exhibited behavioural changes and there was no significant difference between <i>bc004004<sup>+/+</sup></i> and <i>bc004004<sup>-/-</sup></i>. However, behavioural changes were observed only in <i>bc004004<sup>-/-</sup></i> mice after being exposed to CUMS for 21 days, but not in <i>bc004004<sup>+/+</sup></i> after 21-day CUMS exposure, indicating that lack of BRAP homologous protein may cause vulnerability to stress-related disorders in mice. In addition, <i>bc004004<sup>-/-</sup></i> mice showed a reduction in recognition memory as revealed by novel object recognition test. Since memory changes and stress related behavioural changes are all closely related to the hippocampus function we further analyzed the changes of dendrites and synapses of hippocampal neurons as well as expression levels of some proteins closely related to synaptic function. <i>bc004004<sup>-/-</sup></i> mice exhibited decreased dendritic lengths and increased amount of immature spines, as well as altered expression pattern of synaptic related proteins including GluN2A, synaptophysin and BDNF in the hippocampus. Those findings suggest that BRAP homologous protein may have a protective effect on the behavioural response to stress via regulating dendritic spine formation and synaptic plasticity in the hippocampus.
DOI: 10.14272/qkyktogqtoihko-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C10H15N5/c1-3-4-5-9-7-15(14-12-9)10-6-8(2)11-13-10/h6-7H,3-5H2,1-2H3,(H,11,13)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 148.3 (Cq), 147.3 (Cq), 141.5 (Cq), 118.6 (CH), 96.0 (CH), 31.3 (CH2), 25.2 (CH2), 22.2 (CH2), 13.7 (CH3), 11.1 (CH3).
DOI: 10.14272/qkyktogqtoihko-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C10H15N5/c1-3-4-5-9-7-15(14-12-9)10-6-8(2)11-13-10/h6-7H,3-5H2,1-2H3,(H,11,13)

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.6084/m9.figshare.21732916.v1
title: Lack of bombesin receptor-activated protein homologous protein impairs hippocampal synaptic plasticity and promotes chronic unpredictable mild stress induced behavioral changes in mice

description: Bombesin receptor-activated protein (BRAP) and its homologous protein in mice, which is encoded by <i>bc004004</i> gene, were expressed abundantly in brain tissues with unknown functions. We treated <i>bc004004<sup>-/-</sup></i> mice with chronic unpredictable mild stress (CUMS) to test whether those mice were more vulnerable to stress-related disorders. The results of forced swimming test, sucrose preference test, and open field test showed that after being treated with CUMS for 28 days or 35 days both <i>bc004004<sup>-/-</sup></i> and <i>bc004004<sup>+/+</sup></i> mice exhibited behavioural changes and there was no significant difference between <i>bc004004<sup>+/+</sup></i> and <i>bc004004<sup>-/-</sup></i>. However, behavioural changes were observed only in <i>bc004004<sup>-/-</sup></i> mice after being exposed to CUMS for 21 days, but not in <i>bc004004<sup>+/+</sup></i> after 21-day CUMS exposure, indicating that lack of BRAP homologous protein may cause vulnerability to stress-related disorders in mice. In addition, <i>bc004004<sup>-/-</sup></i> mice showed a reduction in recognition memory as revealed by novel object recognition test. Since memory changes and stress related behavioural changes are all closely related to the hippocampus function we further analyzed the changes of dendrites and synapses of hippocampal neurons as well as expression levels of some proteins closely related to synaptic function. <i>bc004004<sup>-/-</sup></i> mice exhibited decreased dendritic lengths and increased amount of immature spines, as well as altered expression pattern of synaptic related proteins including GluN2A, synaptophysin and BDNF in the hippocampus. Those findings suggest that BRAP homologous protein may have a protective effect on the behavioural response to stress via regulating dendritic spine formation and synaptic plasticity in the hippocampus.
DOI: 10.14272/qkyktogqtoihko-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C10H15N5/c1-3-4-5-9-7-15(14-12-9)10-6-8(2)11-13-10/h6-7H,3-5H2,1-2H3,(H,11,13)

description: dataset for heteronuclear single quantum coherence (HSQC)