cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.21185349
title: Additional file 1 of BGFD: an integrated multi-omics database of barley gene families

description: Additional file 1: Table S1. Sample information and accession number of the RNA-seq data downloaded from the NCBI SRA database.
DOI: 10.6084/m9.figshare.8080310.v1
title: MOESM3 of Profiling of chromatin accessibility and identification of general cis-regulatory mechanisms that control two ocular lens differentiation pathways

description: Additional file 3: Table S2. Numbers of DARs and DARs at DEGs from each comparison group.
DOI: 10.6084/m9.figshare.14369918
title: Additional file 10 of Identification of the molecular regulation of differences in lipid deposition in dedifferentiated preadipocytes from different chicken tissues

description: Additional file 10: Table S6: Information on the specific primers used for qRT-PCR.
DOI: 10.6084/m9.figshare.19613914.v2
title: MCR-1-dependent lipid remodelling compromises the viability of Gram-negative bacteria

description: The global dissemination of the mobilized colistin resistance gene, <i>mcr-1</i>, threatens human health. Recent studies by our group and others have shown that the withdrawal of colistin as a feed additive dramatically reduced the prevalence of <i>mcr-1</i>. Although it is accepted that the rapid reduction in <i>mcr-1</i> prevalence may have resulted, to some extent, from the toxic effects of MCR-1, the detailed mechanism remains unclear. Here, we found that MCR-1 damaged the outer membrane (OM) permeability in <i>Escherichia coli</i> and <i>Klebsiella pneumonia</i> and that this event was associated with MCR-1-mediated cell shrinkage and death during the stationary phase. Notably, the capacity of MCR-1-expressing cells for recovery from the stationary phase under improved conditions was reduced in a time-dependent manner. We also showed that mutations in the potential lipid-A-binding pocket of MCR-1, but not in the catalytic domain, restored OM permeability and cell viability. During the stationary phase, PbgA, a sensor of periplasmic lipid-A and LpxC production that performed the first step in lipid-A synthesis, was reduced after MCR-1 expression, suggesting that MCR-1 disrupted lipid homeostasis. Consistent with this, the overexpression of LpxC completely reversed the MCR-1-induced OM permeability defect. We propose that MCR-1 causes lipid remodelling that results in an OM permeability defect, thus compromising the viability of Gram-negative bacteria. These findings extended our understanding of the effect of MCR-1 on bacterial physiology and provided a potential strategy for eliminating drug-resistant bacteria.
DOI: 10.14272/lqzxcdpuxueilj-htxnqapbsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H22N6O2/c1-11(2)20(12(3)4)19-17-16-10-13(5)21(18-16)14-6-8-15(9-7-14)22(23)24/h6-12H,1-5H3/b19-17+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/vrkhtxphtawwey-htxnqapbsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H22N6O2/c1-11(2)20(12(3)4)19-17-16-10-13(5)18-21(16)14-6-8-15(9-7-14)22(23)24/h6-12H,1-5H3/b19-17+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lqzxcdpuxueilj-htxnqapbsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H22N6O2/c1-11(2)20(12(3)4)19-17-16-10-13(5)21(18-16)14-6-8-15(9-7-14)22(23)24/h6-12H,1-5H3/b19-17+

description: dataset for mass spectrometry (MS)
 
 EI (m/z, 70 eV, 100 °C): 330 (33) [M]+, 231 (14), 230 (100), 185 (14), 156 (38), 155 (24), 129 (34), 115 (14), 100 (29), 86 (21), 58 (28).HRMS (C16H22O2N6): Calcd 330.1804, Found 330.1806.
DOI: 10.14272/lqzxcdpuxueilj-htxnqapbsa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C16H22N6O2/c1-11(2)20(12(3)4)19-17-16-10-13(5)21(18-16)14-6-8-15(9-7-14)22(23)24/h6-12H,1-5H3/b19-17+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/lqzxcdpuxueilj-htxnqapbsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H22N6O2/c1-11(2)20(12(3)4)19-17-16-10-13(5)21(18-16)14-6-8-15(9-7-14)22(23)24/h6-12H,1-5H3/b19-17+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.6084/m9.figshare.8080316
title: MOESM5 of Profiling of chromatin accessibility and identification of general cis-regulatory mechanisms that control two ocular lens differentiation pathways

description: Additional file 5: Table S3. Number of peaks inside unique and shared clusters.
DOI: 10.14272/vrkhtxphtawwey-htxnqapbsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H22N6O2/c1-11(2)20(12(3)4)19-17-16-10-13(5)18-21(16)14-6-8-15(9-7-14)22(23)24/h6-12H,1-5H3/b19-17+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/vrkhtxphtawwey-htxnqapbsa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C16H22N6O2/c1-11(2)20(12(3)4)19-17-16-10-13(5)18-21(16)14-6-8-15(9-7-14)22(23)24/h6-12H,1-5H3/b19-17+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.6084/m9.figshare.14371519.v1
title: Genomic insight into the population history of Central Han Chinese

description: In recent decades, considerable attention has been paid to exploring the population genetic characteristics of Han Chinese, mainly documenting a north-south genetic substructure. However, the central Han Chinese have been largely underrepresented in previous studies. To infer a comprehensive understanding of the homogenisation process and population history of Han Chinese. We collected samples from 122 Han Chinese from seven counties of Hubei province in central China and genotyped 534,000 genome-wide SNPs. We compared Hubei Han with both ancient and present-day Eurasian populations using Principal Component Analysis, ADMIXTURE, <i>f</i> statistics, <i>qpWave</i> and <i>qpAdm</i>. We observed Hubei Han Chinese are at a genetically intermediate position on the north-south Han Chinese cline. We have not detected any significant genetic substructure in the studied groups from seven different counties. Hubei Han show significant evidence of genetic admixture deriving about 63% of ancestry from Tai-Kadai or Austronesian-speaking southern indigenous groups and 37% from Tungusic or Mongolic related northern populations. The formation of Han Chinese has involved extensive admixture with Tai-Kadai or Austronesian-speaking populations in the south and Tungusic or Mongolic speaking populations in the north. The convenient transportation and central location of Hubei make it the key region for the homogenisation of Han Chinese.
DOI: 10.14272/vrkhtxphtawwey-htxnqapbsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C16H22N6O2/c1-11(2)20(12(3)4)19-17-16-10-13(5)18-21(16)14-6-8-15(9-7-14)22(23)24/h6-12H,1-5H3/b19-17+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.6084/m9.figshare.12798985
title: Additional file 5 of Quantitative analysis of differentially expressed proteins in psoriasis vulgaris using tandem mass tags and parallel reaction monitoring

description: Additional file 5: Table S2. Quantitative information and annotation terms of 3648 proteins.
DOI: 10.14272/lqzxcdpuxueilj-htxnqapbsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C16H22N6O2/c1-11(2)20(12(3)4)19-17-16-10-13(5)21(18-16)14-6-8-15(9-7-14)22(23)24/h6-12H,1-5H3/b19-17+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/vrkhtxphtawwey-htxnqapbsa-n.1
title: (E)-5-(3,3-diisopropyltriaz-1-en-1-yl)-3-methyl-1-(4-nitrophenyl)-1H-pyrazole
title: InChI=1S/C16H22N6O2/c1-11(2)20(12(3)4)19-17-16-10-13(5)18-21(16)14-6-8-15(9-7-14)22(23)24/h6-12H,1-5H3/b19-17+

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/C16H22N6O2/c1-11(2)20(12(3)4)19-17-16-10-13(5)18-21(16)14-6-8-15(9-7-14)22(23)24/h6-12H,1-5H3/b19-17+, and canonical SMILES descriptor[cheminf_000007]: CC(N(C(C)C)/N=N/c1cc(nn1c1ccc(cc1)[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-35903

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 121.5 - 126.6 (°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:0000604 | heteronuclear single quantum coherence (HSQC)
 
 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: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/vrkhtxphtawwey-htxnqapbsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H22N6O2/c1-11(2)20(12(3)4)19-17-16-10-13(5)18-21(16)14-6-8-15(9-7-14)22(23)24/h6-12H,1-5H3/b19-17+

description: dataset for mass spectrometry (MS)
 
 EI (m/z, 70 eV, 90 °C): 331 (23) [M+H]+, 330 (100) [M]+, 231 (14), 230 (89), 202 (38), 185 (13), 161 (18), 156 (13), 131 (21), 100 (62), 69 (15), 58 (48), 54, (13).HRMS (C16H22O2N6): Calcd 330.1804, Found 330.1805.
DOI: 10.14272/vrkhtxphtawwey-htxnqapbsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H22N6O2/c1-11(2)20(12(3)4)19-17-16-10-13(5)18-21(16)14-6-8-15(9-7-14)22(23)24/h6-12H,1-5H3/b19-17+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 2976 (w), 2962 (w), 2928 (w), 2871 (vw), 1605 (w), 1594 (m), 1543 (w), 1514 (s), 1499 (s), 1462 (w), 1431 (w), 1409 (s), 1392 (vs), 1378 (vs), 1358 (s), 1330 (vs), 1302 (s), 1285 (vs), 1245 (s), 1213 (s), 1170 (w), 1157 (m), 1128 (vs), 1109 (vs), 1096 (s), 1052 (w), 1041 (w), 1011 (vs), 973 (m), 908 (w), 882 (w), 854 (vs), 843 (vs), 820 (m), 781 (vs), 752 (m), 745 (m), 717 (w), 690 (m), 681 (w), 664 (w), 650 (w), 635 (w), 611 (w), 550 (m), 526 (w), 506 (m), 492 (s), 446 (w), 435 (w), 414 (w), 387 (w) cm–1.
DOI: 10.14272/lqzxcdpuxueilj-htxnqapbsa-n.1
title: (E)-3-(3,3-diisopropyltriaz-1-en-1-yl)-5-methyl-1-(4-nitrophenyl)-1H-pyrazole
title: InChI=1S/C16H22N6O2/c1-11(2)20(12(3)4)19-17-16-10-13(5)21(18-16)14-6-8-15(9-7-14)22(23)24/h6-12H,1-5H3/b19-17+

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/C16H22N6O2/c1-11(2)20(12(3)4)19-17-16-10-13(5)21(18-16)14-6-8-15(9-7-14)22(23)24/h6-12H,1-5H3/b19-17+, and canonical SMILES descriptor[cheminf_000007]: CC(N(C(C)C)/N=N/c1nn(c(c1)C)c1ccc(cc1)[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-35909

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 103.4 - 110.5 (°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:0000604 | heteronuclear single quantum coherence (HSQC)
 
 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: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/lqzxcdpuxueilj-htxnqapbsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H22N6O2/c1-11(2)20(12(3)4)19-17-16-10-13(5)21(18-16)14-6-8-15(9-7-14)22(23)24/h6-12H,1-5H3/b19-17+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.31–8.29 (m, 2H), 7.77 (d, J = 8.4 Hz, 2H), 6.33 (s, 1H), 5.46 (t, J = 6.2 Hz, 1H), 4.01 (t, J = 6.1 Hz, 1H), 2.49 (s, 3H), 1.38 (d, J = 6.1 Hz, 6H), 1.23 (d, J = 6.4 Hz, 6H).
DOI: 10.6084/m9.figshare.12799006.v1
title: Additional file 4 of Metalloproteins and apolipoprotein C: candidate plasma biomarkers of T2DM screened by comparative proteomics and lipidomics in ZDF rats

description: Additional file 4 Figure S4. Heatmap of DEPs. From the longitudinal clustering, the expression pattern clustering of proteins content between ZDF and their basic diet-fed littermate wild-type control could be seen clearly. Figure S5. Heatmap of DELs. The hierarchical clustering of DELs could distinguish ZDF and their basic diet-fed littermate wild-type control. Figure S6. Correlation analysis heatmap.
DOI: 10.14272/lqzxcdpuxueilj-htxnqapbsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H22N6O2/c1-11(2)20(12(3)4)19-17-16-10-13(5)21(18-16)14-6-8-15(9-7-14)22(23)24/h6-12H,1-5H3/b19-17+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 163.1 (Cq), 145.1 (Cq), 145.0 (Cq), 140.2 (Cq), 124.6 (2C, CH), 122.8 (2C, CH), 98.6 (CH), 48.8 (CH), 46.1 (CH), 23.8 (2C, CH3), 19.3 (2C, CH3), 13.8 (CH3).
DOI: 10.14272/vrkhtxphtawwey-htxnqapbsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H22N6O2/c1-11(2)20(12(3)4)19-17-16-10-13(5)18-21(16)14-6-8-15(9-7-14)22(23)24/h6-12H,1-5H3/b19-17+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 153.9 (Cq), 151.0 (Cq), 145.0 (Cq), 144.6 (Cq), 124.2 (2C, CH), 122.6 (2C, CH), 93.1 (CH), 50.1 (CH), 47.8 (CH), 23.7 (2C, CH3), 19.1 (2C, CH3), 14.1 (CH3).
DOI: 10.6084/m9.figshare.12798985.v1
title: Additional file 5 of Quantitative analysis of differentially expressed proteins in psoriasis vulgaris using tandem mass tags and parallel reaction monitoring

description: Additional file 5: Table S2. Quantitative information and annotation terms of 3648 proteins.
DOI: 10.14272/vrkhtxphtawwey-htxnqapbsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H22N6O2/c1-11(2)20(12(3)4)19-17-16-10-13(5)18-21(16)14-6-8-15(9-7-14)22(23)24/h6-12H,1-5H3/b19-17+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.27 (d, J = 9.2 Hz, 2H), 8.10 (d, J = 9.0 Hz, 2H), 6.11 (s, 1H), 5.07 (sept, J = 6.9 Hz, 1H), 4.08 (sept, J = 6.5 Hz, 1H), 2.34 (s, 3H), 1.40 (d, J = 6.6 Hz, 6H), 1.29 (d, J = 6.7 Hz, 6H).
DOI: 10.14272/lqzxcdpuxueilj-htxnqapbsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H22N6O2/c1-11(2)20(12(3)4)19-17-16-10-13(5)21(18-16)14-6-8-15(9-7-14)22(23)24/h6-12H,1-5H3/b19-17+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 2975 (w), 2928 (w), 2870 (w), 2837 (w), 1594 (s), 1565 (w), 1513 (vs), 1503 (vs), 1463 (m), 1451 (w), 1415 (vs), 1401 (s), 1367 (s), 1356 (s), 1329 (vs), 1249 (vs), 1221 (vs), 1160 (s), 1126 (vs), 1112 (vs), 1040 (s), 1021 (m), 1011 (m), 980 (s), 924 (w), 907 (m), 878 (m), 846 (vs), 817 (vs), 756 (m), 747 (vs), 718 (w), 707 (m), 688 (s), 662 (w), 632 (m), 619 (m), 606 (w), 557 (m), 543 (m), 526 (s), 516 (s), 494 (m), 432 (m), 425 (m), 404 (m), 384 (m) cm–1.
DOI: 10.6084/m9.figshare.21185657.v1
title: Additional file 11 of Malignant clonal evolution drives multiple myeloma cellular ecological diversity and microenvironment reprogramming

description: Additional file 11: Supplementary Table 6. Characterization of specific marker genes for type I and type IX malignant progenitors.
DOI: 10.6084/m9.figshare.21185555
title: Additional file 1 of Nicotinamide reverses deficits in puberty-born neurons and cognitive function after maternal separation

description: Additional file 1. Line graph depicting the stimulus protocol to assess the sensorimotor gating.
DOI: 10.6084/m9.figshare.8080457
title: MOESM8 of Combining loss of function of FOLYLPOLYGLUTAMATE SYNTHETASE1 and CAFFEOYL-COA 3-O-METHYLTRANSFERASE1 for lignin reduction and improved saccharification efficiency in Arabidopsis thaliana

description: Additional file 8: Table S4. Microarray analysis representing 6-week-old stems of WT, fpgs1, ccoaomt1 and fpgs1ccoaomt1 plants.
DOI: 10.6084/m9.figshare.21185663.v1
title: Additional file 12 of Malignant clonal evolution drives multiple myeloma cellular ecological diversity and microenvironment reprogramming

description: Additional file 12: Supplementary Table 7. Relative abundance estimation and typing of type I and IX malignant progenitors in a large clinical cohort.
DOI: 10.6084/m9.figshare.21185681
title: Additional file 6 of Malignant clonal evolution drives multiple myeloma cellular ecological diversity and microenvironment reprogramming

description: Additional file 6: Supplementary Table 1. Demographic, clinical, molecular, and diagnostic information of all patients in this study.
DOI: 10.14272/zymnxibczdwshx-xtqsdgftsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C19H26BrN5O2/c1-6-27-19(26)17-12-24(11-15-7-9-16(20)10-8-15)22-18(17)21-23-25(13(2)3)14(4)5/h7-10,12-14H,6,11H2,1-5H3/b23-21+

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 130 °C), m/z (%): 435/437 (4/4) [M]+, 335/337 (26/24), 308/310 (21/22), 264/266 (15/14), 169/171 (100/95), 100 (56), 90 (41), 58 (21). HRMS–EI (C19H26O2N5Br) (m/z): [M]+ Calcd 435.1264; Found 435.1263.
DOI: 10.14272/zymnxibczdwshx-xtqsdgftsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H26BrN5O2/c1-6-27-19(26)17-12-24(11-15-7-9-16(20)10-8-15)22-18(17)21-23-25(13(2)3)14(4)5/h7-10,12-14H,6,11H2,1-5H3/b23-21+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 7.71 (s, 1H), 7.49–7.45 (m, 2H), 7.16–7.13 (m, 2H), 5.18 (s, 2H), 5.14–5.08 (m, 1H), 4.22 (q, J = 7.1 Hz, 2H), 4.11–4.04 (m, 1H), 1.36 (d, J = 6.6 Hz, 6H), 1.31 (d, J = 6.8 Hz, 6H), 1.28 (t, J = 7.1 Hz, 3H). Impurities: acetone (2.05 ppm) and cyclohexane (1.42 ppm).
DOI: 10.14272/zymnxibczdwshx-xtqsdgftsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H26BrN5O2/c1-6-27-19(26)17-12-24(11-15-7-9-16(20)10-8-15)22-18(17)21-23-25(13(2)3)14(4)5/h7-10,12-14H,6,11H2,1-5H3/b23-21+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ffwkuulmxdrwpi-ghvjwsgmsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H26BrN5O2/c1-6-27-19(26)17-11-21-24(12-15-7-9-16(20)10-8-15)18(17)22-23-25(13(2)3)14(4)5/h7-11,13-14H,6,12H2,1-5H3/b23-22+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.85 (s, 1H), 7.41–7.37 (m, 2H), 7.05–7.01 (m, 2H), 5.26 (s, 2H), 5.16 (sept, J = 6.8 Hz, 1H), 4.23 (q, J = 7.1 Hz, 2H), 4.01 (sept, J = 6.7 Hz, 1H), 1.31–1.24 (m, 15H).
DOI: 10.14272/ffwkuulmxdrwpi-ghvjwsgmsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C19H26BrN5O2/c1-6-27-19(26)17-11-21-24(12-15-7-9-16(20)10-8-15)18(17)22-23-25(13(2)3)14(4)5/h7-11,13-14H,6,12H2,1-5H3/b23-22+

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 436/438 (100/92) [M+1]+, 390/392 (28/27), 335/337 (14/15), 307/309 (20/20), 169/171 (56/53), 100 (61). HRMS–FAB (C19H27O2N5Br) (m/z): [M + H]+ Calcd 436.1343; Found 436.1341.
DOI: 10.14272/ffwkuulmxdrwpi-ghvjwsgmsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H26BrN5O2/c1-6-27-19(26)17-11-21-24(12-15-7-9-16(20)10-8-15)18(17)22-23-25(13(2)3)14(4)5/h7-11,13-14H,6,12H2,1-5H3/b23-22+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ffwkuulmxdrwpi-ghvjwsgmsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H26BrN5O2/c1-6-27-19(26)17-11-21-24(12-15-7-9-16(20)10-8-15)18(17)22-23-25(13(2)3)14(4)5/h7-11,13-14H,6,12H2,1-5H3/b23-22+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ffwkuulmxdrwpi-ghvjwsgmsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H26BrN5O2/c1-6-27-19(26)17-11-21-24(12-15-7-9-16(20)10-8-15)18(17)22-23-25(13(2)3)14(4)5/h7-11,13-14H,6,12H2,1-5H3/b23-22+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 163.1 (Cq), 151.8 (Cq), 141.7 (CH), 136.0 (Cq), 131.5 (CH, 2C), 128.9 (CH, 2C), 121.3 (Cq), 102.9 (Cq), 59.6 (CH2), 51.7 (CH2), 50.3 (CH), 47.2 (CH), 23.4 (CH3, 2C), 18.9 (CH3, 2C), 14.4 (CH3).
DOI: 10.14272/zymnxibczdwshx-xtqsdgftsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H26BrN5O2/c1-6-27-19(26)17-12-24(11-15-7-9-16(20)10-8-15)22-18(17)21-23-25(13(2)3)14(4)5/h7-10,12-14H,6,11H2,1-5H3/b23-21+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zymnxibczdwshx-xtqsdgftsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C19H26BrN5O2/c1-6-27-19(26)17-12-24(11-15-7-9-16(20)10-8-15)22-18(17)21-23-25(13(2)3)14(4)5/h7-10,12-14H,6,11H2,1-5H3/b23-21+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/zymnxibczdwshx-xtqsdgftsa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C19H26BrN5O2/c1-6-27-19(26)17-12-24(11-15-7-9-16(20)10-8-15)22-18(17)21-23-25(13(2)3)14(4)5/h7-10,12-14H,6,11H2,1-5H3/b23-21+

description: dataset for heteronuclear multiple bond coherence (HMBC)