cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/ojekmynegynupp-czizestlsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H22BrN5/c1-12(2)22(13(3)4)20-18-16-9-10-21(19-16)11-14-5-7-15(17)8-6-14/h5-10,12-13H,11H2,1-4H3/b20-18+

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 364/366 (100/91) [M+1]+, 263/265 (97/95), 169/171 (32/30), 154 (24), 136 (23), 107/109 (12/12), 100 (44), 95/97 (19/15), 91 (18).HRMS–FAB (C16H23N5Br) (m/z): [M + H]+ Calcd 364.1131; Found 364.1129.
DOI: 10.14272/ojekmynegynupp-czizestlsa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C16H22BrN5/c1-12(2)22(13(3)4)20-18-16-9-10-21(19-16)11-14-5-7-15(17)8-6-14/h5-10,12-13H,11H2,1-4H3/b20-18+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/plvzhoauejayps-fmqucbeesa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H22BrN5/c1-12(2)22(13(3)4)20-19-16-9-10-18-21(16)11-14-5-7-15(17)8-6-14/h5-10,12-13H,11H2,1-4H3/b20-19+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ojekmynegynupp-czizestlsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H22BrN5/c1-12(2)22(13(3)4)20-18-16-9-10-21(19-16)11-14-5-7-15(17)8-6-14/h5-10,12-13H,11H2,1-4H3/b20-18+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.46–7.43 (m, 2H), 7.24 (d, J = 2.3 Hz, 1H), 7.14 (d, J = 8.6 Hz, 2H), 6.25 (d, J = 2.3 Hz, 1H), 5.38 (ps, 1H), 5.20 (s, 2H), 3.96 (ps, 1H), 1.35 (ps, 6H), 1.22 (ps, 6H).
DOI: 10.14272/ojekmynegynupp-czizestlsa-n.1
title: (E)-1-(4-bromobenzyl)-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole
title: InChI=1S/C16H22BrN5/c1-12(2)22(13(3)4)20-18-16-9-10-21(19-16)11-14-5-7-15(17)8-6-14/h5-10,12-13H,11H2,1-4H3/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/C16H22BrN5/c1-12(2)22(13(3)4)20-18-16-9-10-21(19-16)11-14-5-7-15(17)8-6-14/h5-10,12-13H,11H2,1-4H3/b20-18+, and canonical SMILES descriptor[cheminf_000007]: CC(N(C(C)C)/N=N/c1ccn(n1)Cc1ccc(cc1)Br)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-19348

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 79.5 - 88.9 (°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: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/ojekmynegynupp-czizestlsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H22BrN5/c1-12(2)22(13(3)4)20-18-16-9-10-21(19-16)11-14-5-7-15(17)8-6-14/h5-10,12-13H,11H2,1-4H3/b20-18+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 162.4 (Cq), 136.0 (Cq), 131.7 (CH, 2C), 130.0 (CH), 129.4 (CH, 2C), 121.8 (Cq), 94.0 (CH), 55.2 (CH2), 48.6 (CH), 45.5 (CH), 23.8 (CH3, 2C), 19.3 (CH3, 2C).
DOI: 10.14272/ojekmynegynupp-czizestlsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C16H22BrN5/c1-12(2)22(13(3)4)20-18-16-9-10-21(19-16)11-14-5-7-15(17)8-6-14/h5-10,12-13H,11H2,1-4H3/b20-18+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/plvzhoauejayps-fmqucbeesa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C16H22BrN5/c1-12(2)22(13(3)4)20-19-16-9-10-18-21(16)11-14-5-7-15(17)8-6-14/h5-10,12-13H,11H2,1-4H3/b20-19+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/ojekmynegynupp-czizestlsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H22BrN5/c1-12(2)22(13(3)4)20-18-16-9-10-21(19-16)11-14-5-7-15(17)8-6-14/h5-10,12-13H,11H2,1-4H3/b20-18+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 2982 (w), 2970 (w), 2929 (w), 2870 (vw), 1683 (vw), 1595 (vw), 1516 (w), 1487 (w), 1466 (w), 1426 (vs), 1404 (vs), 1383 (w), 1360 (s), 1324 (m), 1242 (vs), 1230 (s), 1207 (w), 1193 (m), 1149 (vs), 1126 (s), 1105 (w), 1096 (m), 1069 (m), 1050 (m), 1030 (s), 1013 (m), 1004 (w), 994 (w), 960 (w), 943 (w), 922 (vw), 907 (w), 875 (w), 850 (w), 840 (w), 832 (w), 822 (w), 805 (m), 754 (vs), 722 (m), 708 (w), 686 (w), 639 (w), 605 (w), 585 (w), 557 (w), 527 (m), 509 (m), 483 (m), 421 (w), 390 (w) cm–1.
DOI: 10.14272/plvzhoauejayps-fmqucbeesa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H22BrN5/c1-12(2)22(13(3)4)20-19-16-9-10-18-21(16)11-14-5-7-15(17)8-6-14/h5-10,12-13H,11H2,1-4H3/b20-19+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 151.6 (Cq), 139.1 (CH), 137.0 (Cq), 131.5 (CH, 2C), 129.3 (CH, 2C), 121.2 (Cq), 90.4 (CH), 51.0 (CH2), 49.9 (CH), 46.9 (CH), 23.6 (CH3, 2C), 19.0 (CH3, 2C).
DOI: 10.14272/plvzhoauejayps-fmqucbeesa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H22BrN5/c1-12(2)22(13(3)4)20-19-16-9-10-18-21(16)11-14-5-7-15(17)8-6-14/h5-10,12-13H,11H2,1-4H3/b20-19+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ojekmynegynupp-czizestlsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H22BrN5/c1-12(2)22(13(3)4)20-18-16-9-10-21(19-16)11-14-5-7-15(17)8-6-14/h5-10,12-13H,11H2,1-4H3/b20-18+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/plvzhoauejayps-fmqucbeesa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H22BrN5/c1-12(2)22(13(3)4)20-19-16-9-10-18-21(16)11-14-5-7-15(17)8-6-14/h5-10,12-13H,11H2,1-4H3/b20-19+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.43–7.39 (m, 3H), 7.16–7.12 (m, 2H), 6.10 (d, J = 2.1 Hz, 1H), 5.39 (s, 2H), 5.04 (p, J = 6.9 Hz, 1H), 4.01 (p, J = 6.6 Hz, 1H), 1.35 (d, J = 6.6 Hz, 6H), 1.23 (d, J = 6.8 Hz, 6H).
DOI: 10.5517/ccdc.csd.cc2dqbl2
title: CCDC 2226004: Experimental Crystal Structure Determination

description: Related Article: Abinash Pradhan, Sanand Sahoo, Saroj L. Samal|2024|CrystEngComm|26|312|doi:10.1039/D3CE01019H
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2h6hjr
title: CCDC 2300154: Experimental Crystal Structure Determination

description: Related Article: Abinash Pradhan, Sanand Sahoo, Saroj L. Samal|2024|CrystEngComm|26|312|doi:10.1039/D3CE01019H
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.14272/plvzhoauejayps-fmqucbeesa-n.1
title: (E)-1-(4-bromobenzyl)-5-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole
title: InChI=1S/C16H22BrN5/c1-12(2)22(13(3)4)20-19-16-9-10-18-21(16)11-14-5-7-15(17)8-6-14/h5-10,12-13H,11H2,1-4H3/b20-19+

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/C16H22BrN5/c1-12(2)22(13(3)4)20-19-16-9-10-18-21(16)11-14-5-7-15(17)8-6-14/h5-10,12-13H,11H2,1-4H3/b20-19+, and canonical SMILES descriptor[cheminf_000007]: Brc1ccc(cc1)Cn1nccc1/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-19339

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 62.8 - 64.0 (°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: 10.5517/ccdc.csd.cc2dqbm3
title: CCDC 2226005: Experimental Crystal Structure Determination

description: Related Article: Abinash Pradhan, Sanand Sahoo, Saroj L. Samal|2024|CrystEngComm|26|312|doi:10.1039/D3CE01019H
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2gqdn8
title: CCDC 2285650: Experimental Crystal Structure Determination

description: Related Article: Meng-Zhen Li, Zhao-Hong Chen, Sheng-Qian Hu, Jun-Si Zhou, Luan-Ying Ji, Xiao-Gang Chen|2023|J.Mater.Chem.C|11|15952|doi:10.1039/D3TC02893C
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.6084/m9.figshare.19102004.v1
title: Additional file 1 of Comparative genomic analyses of Polymyxin-resistant Enterobacteriaceae strains from China

description: Additional file 1.
DOI: 10.14272/xcksgkzxexjboy-wcwdxbqesa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
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: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 163.0 (dd, J = 249.1, 12.6 Hz, Cq, 2C), 163.0 (Cq), 151.9 (Cq), 141.9 (CH), 140.9 (t, J = 9.2 Hz, Cq), 110.1 (dd, J = 6.9 Hz, J = 18.5 Hz, CH, 2C), 103.9 (Cq), 102.9 (t, J = 25.3 Hz, CH), 59.7 (CH2), 51.6 (t, J = 1.9 Hz, CH2), 50.3 (CH), 47.3 (CH), 23.3 (CH3, 2C), 18.8 (CH3, 2C), 14.4 (CH3).
DOI: 10.14272/xcksgkzxexjboy-wcwdxbqesa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
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: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 19F NMR (376 MHz, ppm) δ = -109.50.
DOI: 10.14272/xcksgkzxexjboy-wcwdxbqesa-n/chmo0000470
title: mass spectrometry (MS) ()
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: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 394 (100) [M+1]+, 348 (28), 293 (16), 265 (24), 127 (28), 100 (30), 95 (11).HRMS–FAB (C19H26O2N5F2) (m/z): [M + H]+ Calcd 394.2049; Found 394.2048.
DOI: 10.14272/xcksgkzxexjboy-wcwdxbqesa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
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: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xcksgkzxexjboy-wcwdxbqesa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
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: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3106 (vw), 3080 (vw), 2976 (w), 2944 (w), 2908 (w), 2871 (w), 1680 (vs), 1626 (m), 1595 (m), 1536 (m), 1470 (s), 1463 (vs), 1445 (s), 1425 (s), 1414 (vs), 1397 (vs), 1383 (vs), 1353 (vs), 1310 (s), 1255 (vs), 1215 (vs), 1184 (vs), 1154 (s), 1132 (m), 1118 (vs), 1109 (vs), 1096 (vs), 1034 (vs), 989 (vs), 973 (s), 952 (w), 936 (s), 904 (m), 898 (m), 885 (m), 871 (w), 853 (vs), 837 (vs), 775 (vs), 720 (w), 703 (w), 681 (s), 662 (w), 632 (s), 602 (s), 560 (m), 554 (m), 537 (w), 511 (s), 475 (w), 422 (w), 405 (w), 394 (w) cm–1.
DOI: 10.14272/hjnvdsrilwjtqv-zntnexazsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H25F2N5O2/c1-6-28-19(27)17-11-25(10-14-7-15(20)9-16(21)8-14)23-18(17)22-24-26(12(2)3)13(4)5/h7-9,11-13H,6,10H2,1-5H3/b24-22+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 163.2 (dd, J = 12.3 Hz, J = 249.7 Hz, Cq, 2C), 162.9 (Cq), 160.1 (Cq), 139.5 (t, J = 8.9 Hz, Cq), 134.5 (CH), 110.7 (dd, J = 7.7 Hz, J = 19.3 Hz, CH, 2C), 107.1 (Cq), 103.7 (t, J = 25.4 Hz, CH), 60.0 (CH2), 55.3 (CH2), 50.5 (CH), 46.8 (CH), 23.3 (CH3, 2C), 19.0 (CH3, 2C), 14.4 (CH3).
DOI: 10.14272/xcksgkzxexjboy-wcwdxbqesa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
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: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/hjnvdsrilwjtqv-zntnexazsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C19H25F2N5O2/c1-6-28-19(27)17-11-25(10-14-7-15(20)9-16(21)8-14)23-18(17)22-24-26(12(2)3)13(4)5/h7-9,11-13H,6,10H2,1-5H3/b24-22+

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 110 °C), m/z (%): 393 (17) [M]+, 293 (100), 237 (12), 140 (11), 127 (84), 100 (42), 58 (12).HRMS–EI (C19H25O2N5F2) (m/z): [M]+ Calcd 393.1971; Found 393.1969.
DOI: 10.14272/hjnvdsrilwjtqv-zntnexazsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H25F2N5O2/c1-6-28-19(27)17-11-25(10-14-7-15(20)9-16(21)8-14)23-18(17)22-24-26(12(2)3)13(4)5/h7-9,11-13H,6,10H2,1-5H3/b24-22+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3122 (w), 2979 (w), 2968 (w), 2932 (w), 1676 (vs), 1623 (m), 1596 (m), 1538 (vs), 1460 (m), 1448 (m), 1415 (vs), 1368 (s), 1358 (s), 1343 (vs), 1317 (vs), 1259 (vs), 1241 (m), 1218 (vs), 1171 (s), 1157 (s), 1146 (s), 1118 (vs), 1096 (vs), 1044 (s), 1023 (s), 1007 (s), 997 (s), 977 (m), 946 (m), 922 (w), 891 (w), 870 (s), 854 (vs), 822 (w), 779 (vs), 762 (vs), 738 (w), 720 (w), 708 (s), 671 (w), 639 (vs), 608 (m), 579 (w), 547 (w), 534 (m), 521 (m), 509 (m), 449 (w), 401 (w), 382 (w) cm–1.
DOI: 10.14272/hjnvdsrilwjtqv-zntnexazsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H25F2N5O2/c1-6-28-19(27)17-11-25(10-14-7-15(20)9-16(21)8-14)23-18(17)22-24-26(12(2)3)13(4)5/h7-9,11-13H,6,10H2,1-5H3/b24-22+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.80 (s, 1H), 6.81–6.73 (m, 3H), 5.22 (s, 2H), 5.14 (quint, J = 6.5 Hz, 1H), 4.25 (q, J = 7.1 Hz, 2H), 4.13–4.05 (m, 1H), 1.38–1.29 (m, 15H).
DOI: 10.14272/hjnvdsrilwjtqv-zntnexazsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C19H25F2N5O2/c1-6-28-19(27)17-11-25(10-14-7-15(20)9-16(21)8-14)23-18(17)22-24-26(12(2)3)13(4)5/h7-9,11-13H,6,10H2,1-5H3/b24-22+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/xcksgkzxexjboy-wcwdxbqesa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
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: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.86 (s, 1H), 6.68–6.64 (m, 3H), 5.27 (s, 2H), 5.16 (sept, J = 6.9 Hz, 1H), 4.23 (q, J = 7.1 Hz, 2H), 4.02 (sept, J = 6.6 Hz, 1H), 1.32–1.24 (m, 15H).
DOI: 10.14272/hjnvdsrilwjtqv-zntnexazsa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C19H25F2N5O2/c1-6-28-19(27)17-11-25(10-14-7-15(20)9-16(21)8-14)23-18(17)22-24-26(12(2)3)13(4)5/h7-9,11-13H,6,10H2,1-5H3/b24-22+

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 19F NMR (376 MHz, ppm) δ = -108.68.
DOI: 10.14272/xcksgkzxexjboy-wcwdxbqesa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
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: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/hjnvdsrilwjtqv-zntnexazsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H25F2N5O2/c1-6-28-19(27)17-11-25(10-14-7-15(20)9-16(21)8-14)23-18(17)22-24-26(12(2)3)13(4)5/h7-9,11-13H,6,10H2,1-5H3/b24-22+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/hjnvdsrilwjtqv-zntnexazsa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C19H25F2N5O2/c1-6-28-19(27)17-11-25(10-14-7-15(20)9-16(21)8-14)23-18(17)22-24-26(12(2)3)13(4)5/h7-9,11-13H,6,10H2,1-5H3/b24-22+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/xcksgkzxexjboy-wcwdxbqesa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
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: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.6084/m9.figshare.19102004
title: Additional file 1 of Comparative genomic analyses of Polymyxin-resistant Enterobacteriaceae strains from China

description: Additional file 1.
DOI: 10.14272/hjnvdsrilwjtqv-zntnexazsa-n.1
title: ethyl (E)-1-(3,5-difluorobenzyl)-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C19H25F2N5O2/c1-6-28-19(27)17-11-25(10-14-7-15(20)9-16(21)8-14)23-18(17)22-24-26(12(2)3)13(4)5/h7-9,11-13H,6,10H2,1-5H3/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/C19H25F2N5O2/c1-6-28-19(27)17-11-25(10-14-7-15(20)9-16(21)8-14)23-18(17)22-24-26(12(2)3)13(4)5/h7-9,11-13H,6,10H2,1-5H3/b24-22+, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1cn(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-18380

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 106.1 - 114.6 (°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: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/hjnvdsrilwjtqv-zntnexazsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H25F2N5O2/c1-6-28-19(27)17-11-25(10-14-7-15(20)9-16(21)8-14)23-18(17)22-24-26(12(2)3)13(4)5/h7-9,11-13H,6,10H2,1-5H3/b24-22+

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