cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.6043529
title: Data for Sentis et al. Short-term thermal acclimation modulates predator functional response

description: Data from the study Short-term thermal acclimation modulates predator functional response by Arnaud Sentis, Lukas Veselý, Marek Let, Martin Musil, Viktoriia Malinovska and Antonín Kouba. <br> The data represent the number of prey eaten for different initial prey densities, temperatures and acclimation times.<br> The first column "temperature" represents the experimental temperature.<br> The second column "acl.time" represents the duration of acclimation at each of the experimental temperature before the predation trials<br> The third column "PreyDensity" represents the initial prey density at the begining of the predation trial<br> The column "alive indiv." represents the number of prey alive at the end of the predation trial<br> The column "dead indiv." represents the number of prey dead but not eaten at the end of the predation trial<br> The column "indiv. into pieces" represents the number of dead prey with visible attack marks at the end of the predation trial<br> The column "PreyEaten" represents the number of prey eaten at the end of the predation trial<br> The column "PreyEatenNCM" represents the number of prey eaten and killed but not eaten at the end of the predation trial Each row represents a single observation (i.e. predation trial). <br> Predators and prey were used only once.
DOI: 10.48370/ofd/h27wdp
title: Clavulina coralloides (L.: Fr.) J.Schrӧt., 2164

description: Fungarium Macromycetes
DOI: 10.5281/zenodo.6043459
title: Raw data for "Preclinical upper- limb neurorobotic platform to assess, rehabilitate and develop therapies"

description: Source data for all figures. Tabulated data underlying the data points in all plots of each individual figure.
DOI: 10.5281/zenodo.6043458
title: Raw data for "Preclinical upper- limb neurorobotic platform to assess, rehabilitate and develop therapies"

description: Source data for all figures. Tabulated data underlying the data points in all plots of each individual figure.
DOI: 10.17632/xrsst4nd97.1
title: A PGE2-MEF2A axis enables context-dependent control of inflammatory gene expression

description: Prostaglandin E2 (PGE2) modulates macrophage activation during homeostasis and disease, but the underlying mechanisms remain incompletely characterized. Cilenti, Barbiera, et al. reveal that PGE2 suppresses inflammatory gene expression by targeting a set of inflammatory gene enhancers marked by MEF2A, a critical regulator of type I interferon induction.
DOI: https://doi.org/10.1016/j.immuni.2021.05.016
Raw and analyzed RNA-Seq data: This paper, ArrayExpress: E-MATB-9275
Raw and analyzed scRNA-Seq data: This paper, ArrayExpress: E-MATB-9253
Raw and analyzed ChIP-Seq data: This paper, ArrayExpress: E-MATB-9254
Raw and analyzed ATAC-Seq data: This paper, ArrayExpress: E-MATB-9252
DOI: 10.5281/zenodo.6032826
title: Dataset for "Broad chemical transferability in structure-based coarse-graining"

description: Dataset for "Broad chemical transferability in structure-based coarse-graining"
DOI: 10.5281/zenodo.6032825
title: Dataset for "Broad chemical transferability in structure-based coarse-graining"

description: Dataset for "Broad chemical transferability in structure-based coarse-graining"
DOI: 10.14272/qyouuxwqivrdnz-uhfffaoysa-n.2
title: 2-(4-phenyl-1H-1,2,3-triazol-1-yl)quinoxaline
title: InChI=1S/C16H11N5/c1-2-6-12(7-3-1)15-11-21(20-19-15)16-10-17-13-8-4-5-9-14(13)18-16/h1-11H

description: This dataset contains experimental data from a sample (InChI=1S/C16H11N5/c1-2-6-12(7-3-1)15-11-21(20-19-15)16-10-17-13-8-4-5-9-14(13)18-16/h1-11H). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/qyouuxwqivrdnz-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H11N5/c1-2-6-12(7-3-1)15-11-21(20-19-15)16-10-17-13-8-4-5-9-14(13)18-16/h1-11H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 9.75 (s, 1H, NCH), 9.57 (s, 1H, CHtriazole), 8.23 (dd, 3J = 8.0 Hz, 4J = 1.9 Hz, 1H, CHar), 8.16–8.14 (m, 1H, CHar), 8.11–8.09 (m, 2H, CHar), 8.01–7.92 (m, 2H, CHar), 7.51 (t, 3J = 7.5 Hz, 2H, CHar), 7.43–7.40 (m, 1H, CHar).Spectrum contains residual water at 3.35 ppm.Further analysis and NMR in CDCl3 available at https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-QYOUUXWQIV-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ.
DOI: 10.14272/bkfbotqhkajkoy-uhfffaoysa-m/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H19N5.3CO.BrH.Re/c1-2-3-11-16-14-25(24-23-16)20-19(15-9-5-4-6-10-15)21-17-12-7-8-13-18(17)22-20;3*1-2;;/h4-10,12-14H,2-3,11H2,1H3;;;;1H;/q;;;;;+1/p-1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (ppm) δ = 195.8 (1C, CO), 192.9 (1C, CO), 187.0 (1C, CO), 151.3 (1C, Cq), 145.9 (1C, Cq), 142.3 (1C, Cq), 141.6 (1C, Cq), 138.8 (1C, Cq), 135.0 (1C, Cq), 134.3 (1C, CHar), 132.8 (1C, CHar), 131.6 (1C, CHar), 130.4 (1C, CHar), 130.0 (3C, CHar), 129.2 (2C, CHar), 123.5 (1C, CHtriazole), 30.2 (1C, CH2), 25.0 (1C, CH2), 21.9 (1C, CH2), 13.6 (1C, CH3).Spectrum contains cyclohexane at 26.90 ppm. Assignment of the carbons between signals at 130.0 and 129.2 ambigous: 130.0 (2C, CHar), 129.2 (3C, CHar) is also a possible constellation.
DOI: 10.14272/bkfbotqhkajkoy-uhfffaoysa-m/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C20H19N5.3CO.BrH.Re/c1-2-3-11-16-14-25(24-23-16)20-19(15-9-5-4-6-10-15)21-17-12-7-8-13-18(17)22-20;3*1-2;;/h4-10,12-14H,2-3,11H2,1H3;;;;1H;/q;;;;;+1/p-1

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 681 [M+2]+ (24), 680 [M+1]+ (15), 679 [M]+ (37), 662 (20), 600 (33), 598 (22), 205 (33), 155 (31), 154 (100), 147 (20), 139 (23), 138 (43), 137 (57), 136 (86), 115 (21), 107 (37), 105 (24), 97 (21), 95 (34), 91 (49), 89 (27).HRMS (C23H19O3N579Br1187Re1): calcd 679.0223, found 679.0225.
DOI: 10.14272/bkfbotqhkajkoy-uhfffaoysa-m/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C20H19N5.3CO.BrH.Re/c1-2-3-11-16-14-25(24-23-16)20-19(15-9-5-4-6-10-15)21-17-12-7-8-13-18(17)22-20;3*1-2;;/h4-10,12-14H,2-3,11H2,1H3;;;;1H;/q;;;;;+1/p-1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3160 (vw), 2956 (w), 2929 (w), 2864 (w), 2023 (vs), 1938 (s), 1902 (vs), 1568 (w), 1533 (w), 1483 (w), 1469 (w), 1441 (m), 1432 (m), 1395 (w), 1361 (m), 1339 (w), 1266 (w), 1217 (w), 1191 (w), 1139 (w), 1061 (w), 1045 (m), 1013 (w), 973 (w), 793 (w), 766 (m), 734 (w), 700 (m), 639 (m), 630 (m), 567 (w), 523 (w), 514 (w), 482 (m) cm–1.
DOI: 10.14272/bkfbotqhkajkoy-uhfffaoysa-m/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C20H19N5.3CO.BrH.Re/c1-2-3-11-16-14-25(24-23-16)20-19(15-9-5-4-6-10-15)21-17-12-7-8-13-18(17)22-20;3*1-2;;/h4-10,12-14H,2-3,11H2,1H3;;;;1H;/q;;;;;+1/p-1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/bkfbotqhkajkoy-uhfffaoysa-m/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H19N5.3CO.BrH.Re/c1-2-3-11-16-14-25(24-23-16)20-19(15-9-5-4-6-10-15)21-17-12-7-8-13-18(17)22-20;3*1-2;;/h4-10,12-14H,2-3,11H2,1H3;;;;1H;/q;;;;;+1/p-1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.76 (d, 3J = 10.1 Hz, 1H, CHar), 8.32 (dd, 3J = 8.3 Hz, 4J = 1.6 Hz, 1H, CHar), 8.15–8.11 (m, 1H, CHar), 8.07–8.03 (m, 1H, CHar), 7.74–7.71 (m, 5H, CHar), 7.06 (s, 1H, CHtriazole), 2.69 (t, 3J = 8.1 Hz, 2H, CH2), 1.59–1.52 (m, 2H, CH2), 1.34–1.26 (m, 2H, CH2), 0.91 (t, 3J = 7.3 Hz, 3H, CH3). Spectrum contains cyclohexane at 1.44 ppm (5%) and grease at 1.2 ppm.
DOI: 10.14272/bkfbotqhkajkoy-uhfffaoysa-m/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C20H19N5.3CO.BrH.Re/c1-2-3-11-16-14-25(24-23-16)20-19(15-9-5-4-6-10-15)21-17-12-7-8-13-18(17)22-20;3*1-2;;/h4-10,12-14H,2-3,11H2,1H3;;;;1H;/q;;;;;+1/p-1

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction) Single crystals suitable for X-Ray analysis were obtained via slow evaporation of a CDCl3 solution under ambient conditions.Crystal Data for C24H20BrCl3N5O3Re (M =798.91 g/mol): monoclinic, space group C2/c (no. 15), a = 26.7745(6) Å, b = 17.4882(5) Å, c = 12.7656(3) Å, β = 112.170(2)°, V = 5535.4(3) Å3, Z = 8, T = 180 K, μ(GaKα) = 9.025 mm-1, Dcalc = 1.917 g/cm3, 17394 reflections measured (7.488° ≤ 2Θ ≤ 124.994°), 6505 unique (Rint = 0.0156, Rsigma = 0.0120) which were used in all calculations. The final R1 was 0.0306 (I &gt; 2σ(I)) and wR2 was 0.0780 (all data).
DOI: 10.14272/jfqqxhczlvwkol-uhfffaoysa-m/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H11N5.3CO.BrH.Re/c1-2-6-12(7-3-1)15-11-21(20-19-15)16-10-17-13-8-4-5-9-14(13)18-16;3*1-2;;/h1-11H;;;;1H;/q;;;;;+1/p-1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, DMSO-d6, ppm) δ = 196.5 (1C, CO), 194.3 (1C, CO), 186.7 (1C, CO), 150.0, 142.6, 142.0, 138.5, 137.4, 134.5, 132.6, 130.5, 130.2, 129.6 (2C), 128.4, 127.2, 125.8 (2C), 123.2.Signals from free ligand: 147.5, 142.9, 141.6, 139.2, 138.2, 131.9, 130.6, 129.6, 129.2, 129.0, 128.6, 128.5, 125.8, 118.9
DOI: 10.14272/jfqqxhczlvwkol-uhfffaoysa-m/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C16H11N5.3CO.BrH.Re/c1-2-6-12(7-3-1)15-11-21(20-19-15)16-10-17-13-8-4-5-9-14(13)18-16;3*1-2;;/h1-11H;;;;1H;/q;;;;;+1/p-1

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction) Data taken from another reaction with the same product compound.Crystal Data for C19H11BrN5O3Re (M =623.44 g/mol): monoclinic, space group P21/n (no. 14), a = 11.5453(4) Å, b = 14.0610(5) Å, c = 12.4364(4) Å, β = 110.258(3)°, V = 1894.02(12) Å3, Z = 4, T = 180.0 K, μ(GaKα) = 10.489 mm-1, Dcalc = 2.186 g/cm3, 12569 reflections measured (8.568° ≤ 2Θ ≤ 124.984°), 4465 unique (Rint = 0.0138, Rsigma = 0.0131) which were used in all calculations. The final R1 was 0.0251 (I &gt; 2σ(I)) and wR2 was 0.0630 (all data).
DOI: 10.14272/jfqqxhczlvwkol-uhfffaoysa-m/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H11N5.3CO.BrH.Re/c1-2-6-12(7-3-1)15-11-21(20-19-15)16-10-17-13-8-4-5-9-14(13)18-16;3*1-2;;/h1-11H;;;;1H;/q;;;;;+1/p-1

description: dataset for infrared absorption spectroscopy (IR) Data taken from another reaction with the same product compound.IR (ATR, ṽ) = 3067 (m), 3053 (m), 3019 (m), 2955 (m), 2921 (m), 2851 (m), 2027 (vs), 1951 (vs), 1918 (vs), 1883 (vs), 1863 (vs), 1732 (m), 1667 (m), 1553 (m), 1502 (s), 1476 (s), 1455 (s), 1438 (s), 1370 (s), 1357 (s), 1290 (m), 1268 (s), 1242 (m), 1205 (s), 1183 (m), 1160 (m), 1135 (s), 1082 (s), 1037 (vs), 1027 (s), 969 (s), 959 (s), 925 (m), 911 (s), 834 (s), 772 (s), 761 (vs), 703 (s), 694 (vs), 640 (vs), 635 (s), 623 (s), 569 (m), 530 (s), 507 (s), 490 (vs), 482 (vs), 465 (s), 416 (s) cm–1.
DOI: 10.14272/jfqqxhczlvwkol-uhfffaoysa-m/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H11N5.3CO.BrH.Re/c1-2-6-12(7-3-1)15-11-21(20-19-15)16-10-17-13-8-4-5-9-14(13)18-16;3*1-2;;/h1-11H;;;;1H;/q;;;;;+1/p-1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 10.51 (s, 1H, NCH), 10.04 (s, 1H, CHtriazole), 8.56 (d, 3J = 8.8 Hz, 1H, CHar), 8.47 (dd, 3J = 8.3 Hz, 4J = 1.6 Hz, 1H, CHar), 8.37–8.32 (m, 1H, CHar), 8.06 (d, 3J = 7.1 Hz, 2H), 7.66 (t, 3J = 7.5 Hz, 2H, CHar), 7.59–7.57 (m, 1H, CHar), 7.26–7.12 (m, 1H, CHar). Spectrum contains residual water at 3.33 pm.Signals at 9.78, 9.60, 8.27–8.11, 8.03–7.94, 7.55–7.41 ppm belong to the free ligand due to dissociation of the complex (spectrum of free ligand in DMSO-d6: https://dx.doi.org/10.14272/QYOUUXWQIVRDNZ-UHFFFAOYSA-N.2).
DOI: 10.14272/jfqqxhczlvwkol-uhfffaoysa-m/chmo0001075
title: elemental analysis (EA) ()
title: InChI=1S/C16H11N5.3CO.BrH.Re/c1-2-6-12(7-3-1)15-11-21(20-19-15)16-10-17-13-8-4-5-9-14(13)18-16;3*1-2;;/h1-11H;;;;1H;/q;;;;;+1/p-1

description: dataset for elemental analysis (EA) Data taken from another reaction with the same product compound.EA (C19H11BrN5O3Re): Calcd C 36.60; H 1.78; N 11.23. Found C 38.10; H 2.16; N 10.54.
DOI: 10.14272/bljpcfcxxbzypn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H14N4O/c1-10(21)11-6-8-12(9-7-11)18-16-15(17)19-13-4-2-3-5-14(13)20-16/h2-9H,1H3,(H2,17,19)(H,18,20)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 9.20 (bs, 1H, NH), 8.14–8.12 (m, 2H, CHar), 8.00–7.98 (m, 2H, CHar), 7.60 (dd, 3J = 7.8 Hz, 3J = 1.7 Hz, 1H, CHar), 7.48–7.46 (m, 1H, CHar), 7.39–7.29 (m, 2H, CHar), 3.36 (bs, 2H, NH2), 2.55 (s, 3H, CH3).Signal at 3.36 ppm shows larger integral than expected due to overlapping with water peak.
DOI: 10.14272/bljpcfcxxbzypn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H14N4O/c1-10(21)11-6-8-12(9-7-11)18-16-15(17)19-13-4-2-3-5-14(13)20-16/h2-9H,1H3,(H2,17,19)(H,18,20)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, DMSO-d6, ppm) δ = 196.3 (1C, CO), 130.6 (1C, Cq), 129.4 (2C, CHar), 125.9 (1C, CHar), 125.8 (1C, CHar), 124.2 (1C, CHar), 118.7 (2C, CHar), 26.4 (1C, CH3). Missing C (6C, Cq/CHar) due to low intensity.
DOI: 10.14272/wgmocilruytmiw-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C22H22N6O/c1-3-4-7-18-14-28(27-26-18)22-21(24-19-8-5-6-9-20(19)25-22)23-17-12-10-16(11-13-17)15(2)29/h5-6,8-14H,3-4,7H2,1-2H3,(H,23,24)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/wgmocilruytmiw-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C22H22N6O/c1-3-4-7-18-14-28(27-26-18)22-21(24-19-8-5-6-9-20(19)25-22)23-17-12-10-16(11-13-17)15(2)29/h5-6,8-14H,3-4,7H2,1-2H3,(H,23,24)

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 200 °C), m/z (%): 386 [M]+ (6), 316 (24), 315 (100), 271 (11), 221 (15), 220 (80), 219 (14), 90 (21).HRMS (EI, C22H22O1N6): calcd 386.1850, found 386.1851.
DOI: 10.14272/bljpcfcxxbzypn-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H14N4O/c1-10(21)11-6-8-12(9-7-11)18-16-15(17)19-13-4-2-3-5-14(13)20-16/h2-9H,1H3,(H2,17,19)(H,18,20)

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 170 °C), m/z (%): 279 [M+1]+ (20), 278 [M]+ (100), 277 (69), 271 (16), 263 (40), 255 (16), 246 (15), 235 (31), 144 (21), 133 (15), 109 (78), 105 (28), 102 (20), 90 (31), 84 (15), 83 (15), 66 (20), 59 (22), 57 (59), 55 (21).HRMS (EI, C16H14O1N4): calcd 278.1162, found 278.1163.
DOI: 10.14272/bljpcfcxxbzypn-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C16H14N4O/c1-10(21)11-6-8-12(9-7-11)18-16-15(17)19-13-4-2-3-5-14(13)20-16/h2-9H,1H3,(H2,17,19)(H,18,20)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/wgmocilruytmiw-uhfffaoysa-n.1
title: 1-(4-((3-(4-butyl-1H-1,2,3-triazol-1-yl)quinoxalin-2-yl)amino)phenyl)ethan-1-one
title: InChI=1S/C22H22N6O/c1-3-4-7-18-14-28(27-26-18)22-21(24-19-8-5-6-9-20(19)25-22)23-17-12-10-16(11-13-17)15(2)29/h5-6,8-14H,3-4,7H2,1-2H3,(H,23,24)

description: This dataset contains experimental data from a sample (InChI=1S/C22H22N6O/c1-3-4-7-18-14-28(27-26-18)22-21(24-19-8-5-6-9-20(19)25-22)23-17-12-10-16(11-13-17)15(2)29/h5-6,8-14H,3-4,7H2,1-2H3,(H,23,24)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/wgmocilruytmiw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H22N6O/c1-3-4-7-18-14-28(27-26-18)22-21(24-19-8-5-6-9-20(19)25-22)23-17-12-10-16(11-13-17)15(2)29/h5-6,8-14H,3-4,7H2,1-2H3,(H,23,24)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 11.15 (s, 1H, NH), 8.70 (s, 1H, CHtriazol), 8.14–8.12 (m, 2H, CHar), 8.06–8.03 (m, 2H, CHar), 7.95–7.90 (m, 2H, CHar), 7.75–7.71 (m, 1H, CHar), 7.60–7.56 (m, 1H, CHar), 2.91 (t, 3J = 7.5 Hz, 2H, CqCH2), 2.63 (s, 3H, COCH3), 1.82 (p, 3J = 7.5 Hz, 2H, CH2CH2CH2), 1.50 (h, 3J = 7.3 Hz, 2H, CH2CH3), 1.01 (t, 3J = 7.4 Hz, 3H, CH3).Spectrum contains residual grease at 1.26 ppm.
DOI: 10.14272/bljpcfcxxbzypn-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H14N4O/c1-10(21)11-6-8-12(9-7-11)18-16-15(17)19-13-4-2-3-5-14(13)20-16/h2-9H,1H3,(H2,17,19)(H,18,20)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3289 (w), 3116 (m), 3064 (m), 2959 (w), 2922 (w), 2853 (w), 2806 (w), 1687 (w), 1670 (s), 1657 (s), 1601 (vs), 1562 (m), 1534 (vs), 1510 (vs), 1496 (vs), 1476 (vs), 1465 (vs), 1409 (s), 1387 (m), 1357 (s), 1339 (vs), 1307 (m), 1264 (vs), 1244 (vs), 1201 (s), 1174 (vs), 1146 (s), 1125 (s), 1044 (s), 1020 (vs), 990 (vs), 958 (vs), 911 (s), 832 (vs), 748 (vs), 720 (vs), 632 (vs), 606 (vs), 589 (vs), 560 (vs), 528 (vs), 476 (vs), 456 (vs), 426 (vs), 387 (s) cm–1.
DOI: 10.14272/wgmocilruytmiw-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C22H22N6O/c1-3-4-7-18-14-28(27-26-18)22-21(24-19-8-5-6-9-20(19)25-22)23-17-12-10-16(11-13-17)15(2)29/h5-6,8-14H,3-4,7H2,1-2H3,(H,23,24)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3262 (w), 3179 (w), 3140 (w), 3118 (w), 3070 (w), 2959 (m), 2919 (m), 2851 (m), 1674 (s), 1621 (m), 1601 (vs), 1572 (m), 1536 (vs), 1507 (s), 1483 (s), 1472 (m), 1439 (vs), 1407 (s), 1356 (vs), 1305 (m), 1268 (vs), 1251 (vs), 1234 (vs), 1214 (vs), 1173 (vs), 1137 (vs), 1123 (s), 1030 (vs), 1018 (vs), 989 (vs), 959 (vs), 939 (s), 902 (m), 866 (m), 834 (vs), 823 (vs), 793 (m), 756 (vs), 730 (s), 722 (s), 696 (vs), 684 (vs), 635 (vs), 622 (s), 602 (vs), 589 (vs), 564 (vs), 506 (m), 490 (vs), 479 (vs), 465 (vs), 388 (s) cm–1.
DOI: 10.14272/wgmocilruytmiw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H22N6O/c1-3-4-7-18-14-28(27-26-18)22-21(24-19-8-5-6-9-20(19)25-22)23-17-12-10-16(11-13-17)15(2)29/h5-6,8-14H,3-4,7H2,1-2H3,(H,23,24)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 196.8 (1C, CO), 143.8 (1C, Cq), 141.3 (1C, Cq), 140.2 (1C, Cq), 134.9 (1C, Cq), 132.8 (1C, Cq), 132.0 (1C, Cq), 130.8 (1C, CHar), 129.8 (2C, CHar), 128.1 (1C, CHar), 127.1 (1C, CHar), 126.6 (1C, CHar), 120.6 (1C, CHtriazole), 119.4 (2C, CHar), 31.2 (1C, CH2CH2CH2), 26.4 (1C, COCH3), 25.2 (CqCH2), 22.3 (1C, CH2CH3), 13.8 (1C, CH3). Missing 1C (1C, Ctriazole) due to low intensity. Spectrum contains residual grease at 29.69 ppm.
DOI: 10.14272/wgmocilruytmiw-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C22H22N6O/c1-3-4-7-18-14-28(27-26-18)22-21(24-19-8-5-6-9-20(19)25-22)23-17-12-10-16(11-13-17)15(2)29/h5-6,8-14H,3-4,7H2,1-2H3,(H,23,24)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 13C NMR (101 MHz, CDCl3) δ 120.46, 119.38, 129.84, 129.84, 126.60, 128.04, 130.93, 126.96, 25.57, 26.65, 31.34, 22.32, 14.021H NMR (400 MHz, CDCl3) δ 8.71, 8.13, 8.13, 8.05, 7.94, 7.92, 7.73, 7.58, 2.91, 2.64, 1.82, 1.50, 1.02.
DOI: 10.14272/bljpcfcxxbzypn-uhfffaoysa-n.1
title: 1-(4-((3-aminoquinoxalin-2-yl)amino)phenyl)ethan-1-one
title: InChI=1S/C16H14N4O/c1-10(21)11-6-8-12(9-7-11)18-16-15(17)19-13-4-2-3-5-14(13)20-16/h2-9H,1H3,(H2,17,19)(H,18,20)

description: This dataset contains experimental data from a sample (InChI=1S/C16H14N4O/c1-10(21)11-6-8-12(9-7-11)18-16-15(17)19-13-4-2-3-5-14(13)20-16/h2-9H,1H3,(H2,17,19)(H,18,20)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/ddqbgzvudrthau-uhfffaoysa-m/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C15H17N5.3CO.BrH.Re/c1-3-4-7-12-10-20(19-18-12)15-11(2)16-13-8-5-6-9-14(13)17-15;3*1-2;;/h5-6,8-10H,3-4,7H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 195.9 (1C, CO), 192.9 (1C, CO), 186.8 (1C, CO), 152.8 (1C, Cq), 143.1 (1C, Cq), 142.9 (1C, Cq), 141.8 (1C, Cq), 138.4 (1C, Cq), 133.8 (1C, CHar), 132.6 (1C, CHar), 130.3 (1C, CHar), 129.7 (1C, CHar), 123.2 (1C, CHtriazole), 30.8 (1C, CH2), 25.9 (1C, CH3), 25.4 (1C, CH2), 22.3 (1C, CH2), 13.7 (1C, CH3).
DOI: 10.14272/ddqbgzvudrthau-uhfffaoysa-m/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C15H17N5.3CO.BrH.Re/c1-3-4-7-12-10-20(19-18-12)15-11(2)16-13-8-5-6-9-14(13)17-15;3*1-2;;/h5-6,8-10H,3-4,7H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ddqbgzvudrthau-uhfffaoysa-m/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C15H17N5.3CO.BrH.Re/c1-3-4-7-12-10-20(19-18-12)15-11(2)16-13-8-5-6-9-14(13)17-15;3*1-2;;/h5-6,8-10H,3-4,7H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction) Single crystals suitable for X-Ray analysis were obtained via slow evaporation of a DCM solution under ambient pressure.Crystal Data for C18H17BrN5O3Re (M =617.47 g/mol): triclinic, space group P-1 (no. 2), a = 8.1070(3) Å, b = 9.9680(3) Å, c = 12.8159(4) Å, α = 105.330(3)°, β = 101.878(3)°, γ = 94.429(3)°, V = 967.87(6) Å3, Z = 2, T = 150 K, μ(GaKα) = 10.252 mm-1, Dcalc = 2.119 g/cm3, 10723 reflections measured (6.402° ≤ 2Θ ≤ 124.97°), 4524 unique (Rint = 0.0160, Rsigma = 0.0122) which were used in all calculations. The final R1 was 0.0224 (I &gt; 2σ(I)) and wR2 was 0.0604 (all data).
DOI: 10.14272/ddqbgzvudrthau-uhfffaoysa-m/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C15H17N5.3CO.BrH.Re/c1-3-4-7-12-10-20(19-18-12)15-11(2)16-13-8-5-6-9-14(13)17-15;3*1-2;;/h5-6,8-10H,3-4,7H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 617 (1), 530 (17), 191 (17), 154 (18), 147 (27), 136 (19), 131 (17), 129 (15), 128 (17), 115 (21), 105 (18).Signals at 664 (39), 663 (100), 662 (62), 661 (22), 648 (40), 647 (85): impurities. No HRMS could be calculated due to low intensity of the product peak in comparision to the impuritites in the measurement.