cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/bzuaducgxdagnq-uhfffaoysa-n.1
title: 2,3-bis(4-butyl-1H-1,2,3-triazol-1-yl)quinoxaline
title: InChI=1S/C20H24N8/c1-3-5-9-15-13-27(25-23-15)19-20(22-18-12-8-7-11-17(18)21-19)28-14-16(24-26-28)10-6-4-2/h7-8,11-14H,3-6,9-10H2,1-2H3

description: This dataset contains experimental data from a sample (InChI=1S/C20H24N8/c1-3-5-9-15-13-27(25-23-15)19-20(22-18-12-8-7-11-17(18)21-19)28-14-16(24-26-28)10-6-4-2/h7-8,11-14H,3-6,9-10H2,1-2H3). 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) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/hpwselbhsntvdq-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H16N6/c1-2-3-6-10-9-20(19-18-10)14-13(15)16-11-7-4-5-8-12(11)17-14/h4-5,7-9H,2-3,6H2,1H3,(H2,15,16)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3393 (m), 3288 (w), 3132 (m), 2951 (m), 2924 (m), 2867 (w), 2854 (w), 1636 (vs), 1605 (m), 1582 (w), 1558 (s), 1496 (m), 1479 (s), 1459 (vs), 1409 (s), 1375 (w), 1358 (m), 1332 (w), 1296 (w), 1248 (m), 1220 (vs), 1164 (m), 1143 (m), 1128 (m), 1033 (vs), 1017 (s), 983 (vs), 948 (m), 912 (m), 863 (w), 810 (s), 785 (w), 759 (vs), 728 (s), 681 (m), 635 (m), 613 (s), 592 (s), 568 (w), 535 (m), 465 (vs), 375 (s) cm–1.
DOI: 10.14272/bzuaducgxdagnq-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C20H24N8/c1-3-5-9-15-13-27(25-23-15)19-20(22-18-12-8-7-11-17(18)21-19)28-14-16(24-26-28)10-6-4-2/h7-8,11-14H,3-6,9-10H2,1-2H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/ogphmciigigfpl-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C20H24N6/c1-3-5-9-15-14-25(24-23-15)20-19-21-13-16(10-6-4-2)26(19)18-12-8-7-11-17(18)22-20/h7-8,11-14H,3-6,9-10H2,1-2H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/bzuaducgxdagnq-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C20H24N8/c1-3-5-9-15-13-27(25-23-15)19-20(22-18-12-8-7-11-17(18)21-19)28-14-16(24-26-28)10-6-4-2/h7-8,11-14H,3-6,9-10H2,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 13C NMR (101 MHz, CDCl3) δ 129.02, 121.08, 132.27, 25.46, 31.24, 22.22, 13.921H NMR (400 MHz, CDCl3) δ 8.13, 7.97, 7.89, 2.75, 1.67, 1.37, 0.89.
DOI: 10.14272/imocgygqtycgdy-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C14H16N4/c1-2-3-6-10-9-16-14-13(15)17-11-7-4-5-8-12(11)18(10)14/h4-5,7-9H,2-3,6H2,1H3,(H2,15,17)

description: dataset for mass spectrometry (MS) MS (ESI), m/z (%): 282 (24), 241 [M+1]+ (100), 219 (29), 187 (13).HRMS (ESI, C17H14N4): calcd 241.1453, found 241.1444.
DOI: 10.14272/ogphmciigigfpl-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C20H24N6/c1-3-5-9-15-14-25(24-23-15)20-19-21-13-16(10-6-4-2)26(19)18-12-8-7-11-17(18)22-20/h7-8,11-14H,3-6,9-10H2,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ogphmciigigfpl-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C20H24N6/c1-3-5-9-15-14-25(24-23-15)20-19-21-13-16(10-6-4-2)26(19)18-12-8-7-11-17(18)22-20/h7-8,11-14H,3-6,9-10H2,1-2H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 170 °C), m/z (%): 348 [M]+ (2), 320 (40), 319 (20), 305 (38), 293 (23), 292 (82), 291 (100), 279 (32), 278 (82), 277 (100), 265 (26), 240 (28), 225 (44), 224 (41), 197 (51), 196 (54), 183 (18), 182 (44), 181 (30), 129 (28).HRMS (EI, C20H24N6): calcd 348.2057, found 348.2057.
DOI: 10.14272/ogphmciigigfpl-uhfffaoysa-n/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C20H24N6/c1-3-5-9-15-14-25(24-23-15)20-19-21-13-16(10-6-4-2)26(19)18-12-8-7-11-17(18)22-20/h7-8,11-14H,3-6,9-10H2,1-2H3

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction) Crystal Data for C20H24N6 (M =348.45 g/mol): triclinic, space group P-1 (no. 2), a = 7.2494(4) Å, b = 9.0176(5) Å, c = 14.3850(8) Å, α = 75.401(4)°, β = 85.805(4)°, γ = 79.431(4)°, V = 894.22(9) Å3, Z = 2, T = 150.0 K, μ(GaKα) = 0.410 mm-1, Dcalc = 1.294 g/cm3, 10270 reflections measured (5.526° ≤ 2Θ ≤ 124.996°), 4123 unique (Rint = 0.0447, Rsigma = 0.0456) which were used in all calculations. The final R1 was 0.0944 (I &gt; 2σ(I)) and wR2 was 0.3021 (all data).
DOI: 10.14272/hpwselbhsntvdq-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C14H16N6/c1-2-3-6-10-9-20(19-18-10)14-13(15)16-11-7-4-5-8-12(11)17-14/h4-5,7-9H,2-3,6H2,1H3,(H2,15,16)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/imocgygqtycgdy-uhfffaoysa-n.1
title: 1-butylimidazo[1,2-a]quinoxalin-4-amine
title: InChI=1S/C14H16N4/c1-2-3-6-10-9-16-14-13(15)17-11-7-4-5-8-12(11)18(10)14/h4-5,7-9H,2-3,6H2,1H3,(H2,15,17)

description: This dataset contains experimental data from a sample (InChI=1S/C14H16N4/c1-2-3-6-10-9-16-14-13(15)17-11-7-4-5-8-12(11)18(10)14/h4-5,7-9H,2-3,6H2,1H3,(H2,15,17)). 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/imocgygqtycgdy-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H16N4/c1-2-3-6-10-9-16-14-13(15)17-11-7-4-5-8-12(11)18(10)14/h4-5,7-9H,2-3,6H2,1H3,(H2,15,17)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.07 (d, 3J = 7.5 Hz, 1H, CHar), 7.75 (d, 3J = 8.8 Hz, 1H, CHar), 7.47 (t, 3J = 7.2 Hz, 1H, CHar), 7.39–7.34 (m, 2H, CHar+CHimidazole), 6.19, (bs, 2H, NH2), 3.26 (t, 3J = 7.6 Hz, 2H, CqCH2), 1.89 (p, 3J = 7.5 Hz, 2H, CH2CH2), 1.58 (h, 3J = 7.4 Hz, 2H, CH2CH3), 1.05 (t, 3J = 7.3 Hz, 3H, CH3).
DOI: 10.14272/imocgygqtycgdy-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C14H16N4/c1-2-3-6-10-9-16-14-13(15)17-11-7-4-5-8-12(11)18(10)14/h4-5,7-9H,2-3,6H2,1H3,(H2,15,17)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/imocgygqtycgdy-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H16N4/c1-2-3-6-10-9-16-14-13(15)17-11-7-4-5-8-12(11)18(10)14/h4-5,7-9H,2-3,6H2,1H3,(H2,15,17)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3305 (m), 3140 (m), 2972 (w), 2951 (m), 2928 (m), 2860 (w), 1646 (vs), 1606 (m), 1537 (s), 1519 (vs), 1469 (s), 1451 (s), 1432 (vs), 1377 (s), 1333 (m), 1313 (m), 1272 (s), 1255 (s), 1197 (m), 1159 (m), 1129 (m), 1099 (m), 996 (m), 977 (w), 932 (m), 874 (m), 851 (s), 819 (w), 749 (vs), 717 (s), 687 (m), 670 (s), 653 (m), 606 (vs), 557 (vs), 526 (s), 472 (vs), 453 (s), 421 (m), 388 (m) cm–1.
DOI: 10.14272/iyhbiyujpqgbco-uhfffaoysa-m/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C20H24N6.3CO.BrH.Re/c1-3-5-9-15-14-25(24-23-15)20-19-21-13-16(10-6-4-2)26(19)18-12-8-7-11-17(18)22-20;3*1-2;;/h7-8,11-14H,3-6,9-10H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3172 (w), 3119 (w), 2961 (w), 2931 (w), 2868 (w), 2031 (vs), 1921 (vs), 1866 (vs), 1594 (w), 1555 (w), 1506 (s), 1465 (s), 1443 (m), 1426 (m), 1395 (m), 1371 (m), 1364 (m), 1357 (m), 1323 (w), 1281 (w), 1252 (m), 1228 (m), 1183 (w), 1159 (w), 1132 (w), 1103 (w), 1064 (w), 1045 (vs), 1010 (w), 938 (m), 898 (w), 868 (w), 843 (w), 813 (w), 800 (w), 772 (vs), 732 (m), 722 (w), 705 (w), 664 (w), 642 (m), 632 (m), 623 (m), 596 (m), 534 (w), 521 (m), 476 (s), 459 (m), 388 (w) cm–1.
DOI: 10.14272/iyhbiyujpqgbco-uhfffaoysa-m/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C20H24N6.3CO.BrH.Re/c1-3-5-9-15-14-25(24-23-15)20-19-21-13-16(10-6-4-2)26(19)18-12-8-7-11-17(18)22-20;3*1-2;;/h7-8,11-14H,3-6,9-10H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/iyhbiyujpqgbco-uhfffaoysa-m/chmo0001075
title: elemental analysis (EA) ()
title: InChI=1S/C20H24N6.3CO.BrH.Re/c1-3-5-9-15-14-25(24-23-15)20-19-21-13-16(10-6-4-2)26(19)18-12-8-7-11-17(18)22-20;3*1-2;;/h7-8,11-14H,3-6,9-10H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for elemental analysis (EA) EA (C23H24BrN6O3Re): Calcd C 39.54; H 3.46; N 12.03. Found C 40.59; H 3.65; N 11.75.
DOI: 10.14272/iyhbiyujpqgbco-uhfffaoysa-m/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C20H24N6.3CO.BrH.Re/c1-3-5-9-15-14-25(24-23-15)20-19-21-13-16(10-6-4-2)26(19)18-12-8-7-11-17(18)22-20;3*1-2;;/h7-8,11-14H,3-6,9-10H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/iyhbiyujpqgbco-uhfffaoysa-m/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H24N6.3CO.BrH.Re/c1-3-5-9-15-14-25(24-23-15)20-19-21-13-16(10-6-4-2)26(19)18-12-8-7-11-17(18)22-20;3*1-2;;/h7-8,11-14H,3-6,9-10H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.96 (s, 1H, CHtriazole), 8.35 (dd, 3J = 8.3 Hz, 4J = 1.6 Hz, 1H, CHar), 8.16 (dd, 3J = 7.9 Hz, 4J = 1.8 Hz, 1H, CHar), 7.91 (s, 1H, CHimidazole), 7.86–7.66 (m, 2H, CHar), 3.39–3.35 (m, 2H, CqCH2), 2.94–2.90 (m, 2H, CqCH2), 2.03–1.96 (m, 2H, CH2CH2), 1.86–1.78 (m, 2H, CH2CH2), 1.66 (h, 3J = 7.3 Hz, 2H, CH2CH3), 1.51 (h, 3J = 7.5 Hz, 2H, CH2CH3), 1.10 (t, 3J = 7.3 Hz, 3H, CH3), 1.02 (t, 3J = 7.4 Hz, 3H, CH3).
DOI: 10.14272/iyhbiyujpqgbco-uhfffaoysa-m/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H24N6.3CO.BrH.Re/c1-3-5-9-15-14-25(24-23-15)20-19-21-13-16(10-6-4-2)26(19)18-12-8-7-11-17(18)22-20;3*1-2;;/h7-8,11-14H,3-6,9-10H2,1-2H3;;;;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 = 195.7 (1C, CO), 193.8 (1C, CO), 191.6 (1C, CO), 150.7 (1C, Cq), 136.3 (1C, Cq), 136.2 (1C, CHar), 134.5 (1C, Cq), 134.4 (1C, Cq), 130.9 (1C, CHar), 130.6 (1C, CHar), 129.2 (1C, Cq), 128.6 (1C, CHar), 128.5 (1C, Cq), 121.5 (1C, CHtriazole), 115.9 (1C, CHimidazole), 30.6 (1C, CH2CH2), 29.5 (1C, CH2CH2), 27.9 (1C, CqCH2), 25.2 (1C, CqCH2), 22.6 (1C, CH2CH3), 22.3 (1C, CH2CH3), 13.8 (1C, CH3), 13.8 (1C, CH3).
DOI: 10.14272/iyhbiyujpqgbco-uhfffaoysa-m/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C20H24N6.3CO.BrH.Re/c1-3-5-9-15-14-25(24-23-15)20-19-21-13-16(10-6-4-2)26(19)18-12-8-7-11-17(18)22-20;3*1-2;;/h7-8,11-14H,3-6,9-10H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 700 [M+2]+ (16), 698 [M]+ (28), 664 (22), 663 (57), 662 (32), 648 (16), 647 (33), 619 (20), 319 (18), 307 (20), 155 (33), 154 (100), 139 (21), 138 (38), 137 (59), 136 (70), 109 (16), 107 (25), 105 (17), 97 (20), 95 (25), 91 (28), 89 (17).HRMS (FAB, C23H24O3N679Br1187Re1): calcd 698.0645, found 698.0643.
DOI: 10.14272/iyhbiyujpqgbco-uhfffaoysa-m/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C20H24N6.3CO.BrH.Re/c1-3-5-9-15-14-25(24-23-15)20-19-21-13-16(10-6-4-2)26(19)18-12-8-7-11-17(18)22-20;3*1-2;;/h7-8,11-14H,3-6,9-10H2,1-2H3;;;;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 acetonitrile solution under ambient conditions.Asymmetric cell consists of three molecules of the complex and five molecules of acetonitrile. Crystal Data for C26.3H29BrN7.67O3Re (M =767.01 g/mol): triclinic, space group P-1 (no. 2), a = 12.6826(3) Å, b = 19.0014(5) Å, c = 21.4662(5) Å, α = 64.742(2)°, β = 74.174(2)°, γ = 71.344(2)°, V = 4376.3(2) Å3, Z = 6, T = 180 K, μ(Mo Kα) = 5.576 mm-1, Dcalc = 1.746 g/cm3, 53827 reflections measured (2.124° ≤ 2Θ ≤ 56°), 21092 unique (Rint = 0.1065, Rsigma = 0.0736) which were used in all calculations. The final R1 was 0.0665 (I &gt; 2σ(I)) and wR2 was 0.1997 (all data).
DOI: 10.48366/r165702
title: Surveying BioNLP Shared Tasks Corpora for Named Entity Recognition

description: Named-entity recognition (NER) (also known as (named) entity identification, entity chunking, and entity extraction) is a subtask of information extraction that seeks to locate and classify named entities mentioned in unstructured text into pre-defined categories. These categories vary by the domain. In the Biomedical domain, they pertain to genes, bacteria, drugs etc. This comparison surveys the BioNLP Shared Task series (2009, 2011, 2013, 2016, 2019) for their organized NER subtasks.
DOI: 10.14272/irsrptqglztlgl-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (3-propan-2-ylquinoxalin-2-amine)
title: InChI=1S/C11H13N3/c1-7(2)10-11(12)14-9-6-4-3-5-8(9)13-10/h3-7H,1-2H3,(H2,12,14)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) Data taken from another reaction with the same product compound.
DOI: 10.14272/irsrptqglztlgl-uhfffaoysa-n.1
title: 3-propan-2-ylquinoxalin-2-amine
title: InChI=1S/C11H13N3/c1-7(2)10-11(12)14-9-6-4-3-5-8(9)13-10/h3-7H,1-2H3,(H2,12,14)

description: This dataset contains experimental data from a sample (3-propan-2-ylquinoxalin-2-amine, InChI=1S/C11H13N3/c1-7(2)10-11(12)14-9-6-4-3-5-8(9)13-10/h3-7H,1-2H3,(H2,12,14)). 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/afqhyvrvqpqnnn-uhfffaoysa-n.1
title: 1-butyl-4-isopropylimidazo[1,2-a]quinoxaline
title: InChI=1S/C17H21N3/c1-4-5-8-13-11-18-17-16(12(2)3)19-14-9-6-7-10-15(14)20(13)17/h6-7,9-12H,4-5,8H2,1-3H3

description: This dataset contains experimental data from a sample (InChI=1S/C17H21N3/c1-4-5-8-13-11-18-17-16(12(2)3)19-14-9-6-7-10-15(14)20(13)17/h6-7,9-12H,4-5,8H2,1-3H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/yktzedkryoimnu-uhfffaoysa-n.1
title: 2-(4-butyl-1H-1,2,3-triazol-1-yl)-3-isopropylquinoxaline
title: InChI=1S/C17H21N5/c1-4-5-8-13-11-22(21-20-13)17-16(12(2)3)18-14-9-6-7-10-15(14)19-17/h6-7,9-12H,4-5,8H2,1-3H3

description: This dataset contains experimental data from a sample (InChI=1S/C17H21N5/c1-4-5-8-13-11-22(21-20-13)17-16(12(2)3)18-14-9-6-7-10-15(14)19-17/h6-7,9-12H,4-5,8H2,1-3H3). The datasets from the following experiments are available: 13C nuclear magnetic resonance spectroscopy (13C NMR) 1H nuclear magnetic resonance spectroscopy (1H 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/yktzedkryoimnu-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H21N5/c1-4-5-8-13-11-22(21-20-13)17-16(12(2)3)18-14-9-6-7-10-15(14)19-17/h6-7,9-12H,4-5,8H2,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.18–8.15 (m, 1H, CHar), 8.14 (s, 1H, CHtriazole), 8.05–8.02 (m, 1H, CHar), 7.84–7.76 (m, 2H, CHar), 4.02 (hept, 3J = 6.7 Hz, 1H, CH(CH3)2), 2.88 (t, 3J = 7.6 Hz, 2H, CqCH2), 1.80 (p, 3J = 7.6 Hz, 2H, CH2CH2), 1.49 (h, 3J = 7.5 Hz, 2H, CH2CH3), 1.40 (d, 3J = 6.7 Hz, 6H, CH3), 1.00 (t, 3J = 7.4 Hz, 3H, CH2CH3).
DOI: 10.14272/afqhyvrvqpqnnn-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C17H21N3/c1-4-5-8-13-11-18-17-16(12(2)3)19-14-9-6-7-10-15(14)20(13)17/h6-7,9-12H,4-5,8H2,1-3H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) Data taken from another reaction with the same product compund.
DOI: 10.14272/afqhyvrvqpqnnn-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C17H21N3/c1-4-5-8-13-11-18-17-16(12(2)3)19-14-9-6-7-10-15(14)20(13)17/h6-7,9-12H,4-5,8H2,1-3H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) Data taken from another reaction with the same product compund.
DOI: 10.14272/yktzedkryoimnu-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H21N5/c1-4-5-8-13-11-22(21-20-13)17-16(12(2)3)18-14-9-6-7-10-15(14)19-17/h6-7,9-12H,4-5,8H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (10 MHz, CDCl3 [77.0 ppm], ppm) δ = 157.2 (1C, Cq), 148.3 (1C, Ctriazole), 142.6 (1C, Cq), 142.1 (1C, Cq), 138.9 (1C, Cq), 130.5 (1C, CHar), 130.2 (1C, CHar), 128.9 (1C, CHar), 128.6 (1C, CHar), 121.6 (1C, CHtriazole), 31.5 (1C, CH(CH3)2), 31.3 (1C, CH2CH2), 25.3 (1C, CqCH2), 22.4 (1C, CH2CH3), 21.9 (2C, CH3), 13.8 (1C, CH2CH3).
DOI: 10.14272/yktzedkryoimnu-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C17H21N5/c1-4-5-8-13-11-22(21-20-13)17-16(12(2)3)18-14-9-6-7-10-15(14)19-17/h6-7,9-12H,4-5,8H2,1-3H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/afqhyvrvqpqnnn-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H21N3/c1-4-5-8-13-11-18-17-16(12(2)3)19-14-9-6-7-10-15(14)20(13)17/h6-7,9-12H,4-5,8H2,1-3H3

description: dataset for mass spectrometry (MS) Data taken from another reaction with the same product compund.MS (EI, 70 eV, 50 °C), m/z (%): 269 [M+2]+ (30), 268 [M+1]+ (19), 267 [M]+ (100), 266 (16), 252 (71), 239 (55), 231 (22), 225 (16), 224 (50), 219 (37), 209 (23), 208 (20), 196 (20), 181 (36), 169 (56), 131 (41), 119 (42), 84 (15), 69 (96).HRMS (EI, C17H21N3): calcd 267.1730, found 267.1732.
DOI: 10.14272/yktzedkryoimnu-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H21N5/c1-4-5-8-13-11-22(21-20-13)17-16(12(2)3)18-14-9-6-7-10-15(14)19-17/h6-7,9-12H,4-5,8H2,1-3H3

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 297 [M+1]+ (23), 296 [M]+ (100), 268 (13), 171 (30), 129 (21).HRMS (FAB, C17H22N5): calcd 296.1870, found 296.1871.
DOI: 10.14272/yktzedkryoimnu-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C17H21N5/c1-4-5-8-13-11-22(21-20-13)17-16(12(2)3)18-14-9-6-7-10-15(14)19-17/h6-7,9-12H,4-5,8H2,1-3H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/irsrptqglztlgl-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (3-propan-2-ylquinoxalin-2-amine)
title: InChI=1S/C11H13N3/c1-7(2)10-11(12)14-9-6-4-3-5-8(9)13-10/h3-7H,1-2H3,(H2,12,14)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) Data taken from another reaction with the same product compound.
DOI: 10.14272/irsrptqglztlgl-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3-propan-2-ylquinoxalin-2-amine)
title: InChI=1S/C11H13N3/c1-7(2)10-11(12)14-9-6-4-3-5-8(9)13-10/h3-7H,1-2H3,(H2,12,14)

description: dataset for mass spectrometry (MS) Data taken from another reaction with the same product compound.MS (ESI), m/z (%): 189 [M+1]+ (11), 188.1181 [M]+ (100).HRMS (C11H14N3): calcd 188.1182, found 188.1181.
DOI: 10.14272/yktzedkryoimnu-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H21N5/c1-4-5-8-13-11-22(21-20-13)17-16(12(2)3)18-14-9-6-7-10-15(14)19-17/h6-7,9-12H,4-5,8H2,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3189 (w), 2956 (m), 2922 (s), 2871 (w), 2856 (m), 1557 (w), 1487 (m), 1460 (m), 1438 (s), 1426 (vs), 1375 (m), 1354 (m), 1302 (m), 1273 (w), 1242 (w), 1213 (vs), 1193 (m), 1170 (w), 1142 (m), 1132 (m), 1105 (w), 1085 (m), 1031 (vs), 1013 (s), 973 (vs), 932 (w), 898 (w), 877 (w), 805 (m), 779 (m), 766 (vs), 745 (m), 731 (m), 684 (w), 642 (m), 612 (s), 588 (m), 560 (w), 530 (m), 492 (w), 470 (w), 426 (w), 378 (m) cm–1.
DOI: 10.14272/irsrptqglztlgl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-propan-2-ylquinoxalin-2-amine)
title: InChI=1S/C11H13N3/c1-7(2)10-11(12)14-9-6-4-3-5-8(9)13-10/h3-7H,1-2H3,(H2,12,14)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) Data taken from another reaction with the same product compound.13C NMR (100 MHz, CDCl3, ppm) δ = 151.8 (1C, Cq), 150.2 (1C, Cq), 140.3 (1C, Cq), 137.9 (1C, Cq), 130.5 (1C, Cq), 129.0 (1C, CHar), 128.6 (1C, CHar), 125.4 (1C, CHar) 124.8 (1C, CHar), 31.4 (1C, CH(CH3)2), 20.3 (2C, CH3).Spectrum contains impurities at 125.2 ppm and 26.5 ppm.
DOI: 10.14272/afqhyvrvqpqnnn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H21N3/c1-4-5-8-13-11-18-17-16(12(2)3)19-14-9-6-7-10-15(14)20(13)17/h6-7,9-12H,4-5,8H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 160.7 (1C, NCN), 138.6 (1C, Cq), 136.9 (1C, Cq), 131.6 (1C, CHimidazole), 131.0 (1C, CqCH(CH3)2), 130.3 (1C, CHar), 129.0 (1C, Cq), 127.0 (1C, CHar), 125.7 (1C, CHar), 115.3 (1C, CHar), 31.6 (1C, CH(CH3)), 30.0 (1C, CH2CH2), 27.9 (1C, CqCH2), 22.5 (1C, CH2CH3), 20.8 (2C, CH(CH3)2), 13.9 (1C, CH3).
DOI: 10.14272/irsrptqglztlgl-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3-propan-2-ylquinoxalin-2-amine)
title: InChI=1S/C11H13N3/c1-7(2)10-11(12)14-9-6-4-3-5-8(9)13-10/h3-7H,1-2H3,(H2,12,14)

description: dataset for infrared absorption spectroscopy (IR) Data taken from another reaction with the same product compound.IR (ATR, ṽ) = 3482 (m), 3303 (w), 3257 (vw), 3216 (w), 3106 (w), 3031 (w), 2973 (m), 2961 (m), 2929 (m), 2870 (w), 2737 (w), 1643 (vs), 1606 (m), 1562 (s), 1494 (w), 1463 (s), 1431 (vs), 1381 (s), 1351 (s), 1316 (m), 1251 (m), 1232 (m), 1193 (w), 1130 (s), 1072 (vs), 1041 (m), 1016 (m), 962 (w), 949 (m), 914 (m), 866 (w), 756 (vs), 722 (s), 704 (s), 657 (s), 611 (vs), 585 (m), 472 (m), 422 (w), 377 (s) cm–1.
DOI: 10.14272/irsrptqglztlgl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-propan-2-ylquinoxalin-2-amine)
title: InChI=1S/C11H13N3/c1-7(2)10-11(12)14-9-6-4-3-5-8(9)13-10/h3-7H,1-2H3,(H2,12,14)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) Better spectrum taken from another reaction with the same product compound and used for the following analysis:1H NMR (400 MHz, CDCl3, ppm) δ = 7.91 (d, 3J = 7.5 Hz, 1H, CHar), 7.65–7.61 (m, 1H, CHar), 7.54 (t, 3J = 8.3 Hz, 1H, CHar), 7.42 (d, 3J = 15.2 Hz, 1H, CHar), 5.12 (bs, 2H, NH2), 3.09 (hept, 3J = 6.7 Hz, 1H, CH(CH3)2), 1.42 (d, 3J = 6.8 Hz, 6H, CH3).