cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/xakpoumbawiajl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H12N6/c17-15-16(19-13-9-5-4-8-12(13)18-15)22-10-14(20-21-22)11-6-2-1-3-7-11/h1-10H,(H2,17,18)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 9.09 (s, 1H, CHtriazole), 8.02–8.00 (m, 2H, CHar), 7.95 (d, 3J = 9.8 Hz, 1H, CHar), 7.80 (d, 3J = 8.3 Hz, 1H, CHar), 7.74–7.70 (m, 1H, CHar), 7.61–7.43 (m, 4H, CHar). Missing 2H (2H, NH2) due to H-D exchange in CDCl3.Spectrum contains aromatic impurities between 7.61–7.43 ppm, an unknown impurity at 2.01 ppm and grease at 1.26 ppm.
DOI: 10.14272/dhvxgdpbgbttoc-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C24H16N6/c1-3-9-17(10-4-1)20-16-29(28-27-20)24-23-25-15-22(18-11-5-2-6-12-18)30(23)21-14-8-7-13-19(21)26-24/h1-16H

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/dhvxgdpbgbttoc-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C24H16N6/c1-3-9-17(10-4-1)20-16-29(28-27-20)24-23-25-15-22(18-11-5-2-6-12-18)30(23)21-14-8-7-13-19(21)26-24/h1-16H

description: dataset for infrared absorption spectroscopy (IR) Data taken from another reaction with the same product compound.IR (ATR, ṽ) = 3140 (w), 3101 (w), 3072 (w), 3059 (w), 3041 (w), 2956 (w), 2921 (w), 2851 (w), 1543 (w), 1504 (s), 1471 (vs), 1459 (vs), 1450 (s), 1417 (s), 1389 (m), 1364 (w), 1343 (m), 1308 (w), 1284 (w), 1253 (w), 1242 (m), 1197 (vs), 1166 (w), 1160 (w), 1131 (w), 1073 (s), 1028 (w), 1005 (vs), 968 (w), 956 (m), 917 (w), 906 (m), 894 (w), 834 (m), 760 (vs), 727 (w) cm–1.
DOI: 10.14272/dhvxgdpbgbttoc-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C24H16N6/c1-3-9-17(10-4-1)20-16-29(28-27-20)24-23-25-15-22(18-11-5-2-6-12-18)30(23)21-14-8-7-13-19(21)26-24/h1-16H

description: dataset for mass spectrometry (MS) Data taken from another reaction with the same product compound.MS (FAB, 3-NBA), m/z (%): 390 [M+1]+ (10), 389 [M]+ (29), 361 (32), 360 (16), 307 (15), 155 (36), 154 (100), 136 (80), 107 (35), 97 (41), 95 (42), 91 (51).HRMS (C24H17N6): calcd 389.1509, found 389.1511.
DOI: 10.14272/ldkdbuvlgohxsc-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (1-phenylimidazo[1,2-a]quinoxalin-4-amine)
title: InChI=1S/C16H12N4/c17-15-16-18-10-14(11-6-2-1-3-7-11)20(16)13-9-5-4-8-12(13)19-15/h1-10H,(H2,17,19)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/ldkdbuvlgohxsc-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (1-phenylimidazo[1,2-a]quinoxalin-4-amine)
title: InChI=1S/C16H12N4/c17-15-16-18-10-14(11-6-2-1-3-7-11)20(16)13-9-5-4-8-12(13)19-15/h1-10H,(H2,17,19)

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 133.2 (1C, CHimidazole), 130.3 (2C, CHar), 129.6 (1C, CHar), 129.0 (2C, CHar), 126.6 (1C, CHar), 126.0 (1C, CHar), 123.5 (1C, CHar), 116.1 (1C, CHar).
DOI: 10.14272/dhvxgdpbgbttoc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H16N6/c1-3-9-17(10-4-1)20-16-29(28-27-20)24-23-25-15-22(18-11-5-2-6-12-18)30(23)21-14-8-7-13-19(21)26-24/h1-16H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 9.67 (s, 1H, NCHtriazole), 8.27 (dd, 3J = 8.2 Hz, 4J = 1.6 Hz, 1H, CHar), 8.08–8.06 (m, 2H, CHar), 7.81 (s, 1H, NCHimidazole), 7.62–7.61 (m, 5H, CHar), 7.59–7.56 (m, 2H, CHar), 7.52–7.48 (m, 2H, CHar), 7.42–7.34 (m, 2H, CHar). Spectrum contains residual grease at 1.27 ppm.
DOI: 10.14272/ldkdbuvlgohxsc-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (1-phenylimidazo[1,2-a]quinoxalin-4-amine)
title: InChI=1S/C16H12N4/c17-15-16-18-10-14(11-6-2-1-3-7-11)20(16)13-9-5-4-8-12(13)19-15/h1-10H,(H2,17,19)

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 133.2 (1C, CHimidazole), 130.3 (2C, CHar), 129.6 (1C, CHar), 129.0 (2C, CHar), 126.6 (1C, CHar), 126.0 (1C, CHar), 123.5 (1C, CHar), 116.1 (1C, CHar).
DOI: 10.14272/dhvxgdpbgbttoc-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C24H16N6/c1-3-9-17(10-4-1)20-16-29(28-27-20)24-23-25-15-22(18-11-5-2-6-12-18)30(23)21-14-8-7-13-19(21)26-24/h1-16H

description: dataset for distortionless enhancement with polarization transfer (DEPT) Data taken from another reaction with the same product compound.13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 135.2 (1C, CHimidazole), 131.0 (1C, CHar), 130.3 (2C, CHar), 130.0 (1C, CHar), 129.2 (2C, CHar), 128.8 (2C, CHar), 128.5 (1C, CHar), 128.5 (1C, CHar), 127.1 (1C, CHar), 126.2 (2C, CHar), 121.6 (1C, CHtriazole), 116.1 (1C, CHar).
DOI: 10.14272/dhvxgdpbgbttoc-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C24H16N6/c1-3-9-17(10-4-1)20-16-29(28-27-20)24-23-25-15-22(18-11-5-2-6-12-18)30(23)21-14-8-7-13-19(21)26-24/h1-16H

description: dataset for distortionless enhancement with polarization transfer (DEPT) Data taken from another reaction with the same product compound.13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 135.2 (1C, CHimidazole), 131.0 (1C, CHar), 130.3 (2C, CHar), 130.0 (1C, CHar), 129.2 (2C, CHar), 128.8 (2C, CHar), 128.5 (1C, CHar), 128.5 (1C, CHar), 127.1 (1C, CHar), 126.2 (2C, CHar), 121.6 (1C, CHtriazole), 116.1 (1C, CHar).
DOI: 10.14272/dhvxgdpbgbttoc-uhfffaoysa-n.1
title: 1-phenyl-4-(4-phenyl-1H-1,2,3-triazol-1-yl)imidazo[1,2-a]quinoxaline
title: InChI=1S/C24H16N6/c1-3-9-17(10-4-1)20-16-29(28-27-20)24-23-25-15-22(18-11-5-2-6-12-18)30(23)21-14-8-7-13-19(21)26-24/h1-16H

description: This dataset contains experimental data from a sample (InChI=1S/C24H16N6/c1-3-9-17(10-4-1)20-16-29(28-27-20)24-23-25-15-22(18-11-5-2-6-12-18)30(23)21-14-8-7-13-19(21)26-24/h1-16H). 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) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/dhvxgdpbgbttoc-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C24H16N6/c1-3-9-17(10-4-1)20-16-29(28-27-20)24-23-25-15-22(18-11-5-2-6-12-18)30(23)21-14-8-7-13-19(21)26-24/h1-16H

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 [77.0 ppm], ppm) δ = 147.8 (1C, Cq), 139.1 (1C, Cq), 135.2 (1C, CHimidazole), 134.8 (1C, Cq), 132.6 (1C, Cq), 132.0 (1C, Cq), 131.0 (1C, CHar), 130.3 (2C, CHar), 130.1 (1C, Cq), 130.0 (1C, CHar), 129.6 (1C, Cq), 129.2 (2C, CHar), 128.8 (2C, CHar), 128.5 (1C, CHar), 128.5 (1C, CHar), 128.3 (1C, Cq), 127.1 (1C, CHar), 126.2 (2C, CHar), 121.6 (1C, CHtriazole), 116.1 (1C, CHar).
DOI: 10.14272/ldkdbuvlgohxsc-uhfffaoysa-n.1
title: 1-phenylimidazo[1,2-a]quinoxalin-4-amine
title: InChI=1S/C16H12N4/c17-15-16-18-10-14(11-6-2-1-3-7-11)20(16)13-9-5-4-8-12(13)19-15/h1-10H,(H2,17,19)

description: This dataset contains experimental data from a sample (1-phenylimidazo[1,2-a]quinoxalin-4-amine, InChI=1S/C16H12N4/c17-15-16-18-10-14(11-6-2-1-3-7-11)20(16)13-9-5-4-8-12(13)19-15/h1-10H,(H2,17,19)). 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) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/xakpoumbawiajl-uhfffaoysa-n.1
title: 3-(4-phenyl-1H-1,2,3-triazol-1-yl)quinoxalin-2-amine
title: InChI=1S/C16H12N6/c17-15-16(19-13-9-5-4-8-12(13)18-15)22-10-14(20-21-22)11-6-2-1-3-7-11/h1-10H,(H2,17,18)

description: This dataset contains experimental data from a sample (InChI=1S/C16H12N6/c17-15-16(19-13-9-5-4-8-12(13)18-15)22-10-14(20-21-22)11-6-2-1-3-7-11/h1-10H,(H2,17,18)). 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/jjcqhcjbvsoftm-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4,5-dihydrotetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C8H7N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-4,9H,5H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 146.7 (1C, Cq), 135.3 (1C, Cq), 129.5 (1C, CHar), 120.1 (1C, Cq), 119.9 (1C, CHar), 117.3 (1C, CHar), 115.2 (1C, CHar), 39.5 (1C, CH2).
DOI: 10.14272/jjcqhcjbvsoftm-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4,5-dihydrotetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C8H7N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-4,9H,5H2

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 90 °C), m/z (%): 173 [M]+ (48), 145 (55), 144 (100), 119 (22), 118 (88), 91 (26), 90 (19).HRMS (EI, C8H7N5): calcd 173.0696, found 173.0695.
DOI: 10.14272/jjcqhcjbvsoftm-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (4,5-dihydrotetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C8H7N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-4,9H,5H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3327 (s), 3064 (w), 1622 (m), 1509 (m), 1489 (s), 1475 (s), 1465 (s), 1434 (m), 1350 (w), 1323 (s), 1309 (m), 1265 (s), 1245 (s), 1159 (m), 1145 (m), 1112 (m), 1088 (s), 1060 (m), 1040 (m), 1018 (m), 1000 (m), 980 (m), 921 (w), 864 (w), 850 (w), 747 (vs), 732 (vs), 705 (m), 690 (vs), 681 (s), 628 (s), 569 (s), 554 (s), 514 (s), 459 (m), 441 (vs), 435 (vs) cm–1.
DOI: 10.14272/jjcqhcjbvsoftm-uhfffaoysa-n.1
title: 4,5-dihydrotetrazolo[1,5-a]quinoxaline
title: InChI=1S/C8H7N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-4,9H,5H2

description: This dataset contains experimental data from a sample (4,5-dihydrotetrazolo[1,5-a]quinoxaline, InChI=1S/C8H7N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-4,9H,5H2). 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/jjcqhcjbvsoftm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4,5-dihydrotetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C8H7N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-4,9H,5H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.89 (dd, 3J = 8.0 Hz, 4J = 1.4 Hz, 1H, CHar), 7.21(td, 3J = 7.8 Hz, 4J = 1.8 Hz, 1H, CHar), 6.95 (td, 3J = 7.6 Hz, 4J = 1.2 Hz, 1H, CHar), 6.85 (dd, 3J = 8.1 Hz, 4J = 1.2 Hz, 1H, CHar), 4.96 (s, 2H, CH2), 3.11 (bs, 1H, NH).
DOI: 10.14272/jjcqhcjbvsoftm-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (4,5-dihydrotetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C8H7N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-4,9H,5H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 13C NMR (101 MHz, CDCl3) δ 117.11, 129.38, 120.00, 115.31, 39.541H NMR (400 MHz, CDCl3) δ 7.81, 7.13, 6.87, 6.78, 4.88.
DOI: 10.14272/lhpvgpjsnakqbr-uhfffaoysa-m/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C16H20N6.3CO.BrH.Re/c1-3-21(4-2)10-9-13-12-22(20-19-13)16-11-17-14-7-5-6-8-15(14)18-16;3*1-2;;/h5-8,11-12H,3-4,9-10H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction) Crystal Data for C20.5H21.5BrCl4.5N6O3Re (M =825.57 g/mol): monoclinic, space group C2/c (no. 15), a = 27.0130(7) Å, b = 16.1381(5) Å, c = 13.5743(3) Å, β = 106.059(2)°, V = 5686.6(3) Å3, Z = 8, T = 180 K, μ(Mo Kα) = 6.136 mm-1, Dcalc = 1.929 g/cm3, 28083 reflections measured (2.972° ≤ 2Θ ≤ 70.692°), 11833 unique (Rint = 0.0452, Rsigma = 0.0460) which were used in all calculations. The final R1 was 0.0776 (I &gt; 2σ(I)) and wR2 was 0.2302 (all data).
DOI: 10.14272/lhpvgpjsnakqbr-uhfffaoysa-m/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C16H20N6.3CO.BrH.Re/c1-3-21(4-2)10-9-13-12-22(20-19-13)16-11-17-14-7-5-6-8-15(14)18-16;3*1-2;;/h5-8,11-12H,3-4,9-10H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/lhpvgpjsnakqbr-uhfffaoysa-m/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H20N6.3CO.BrH.Re/c1-3-21(4-2)10-9-13-12-22(20-19-13)16-11-17-14-7-5-6-8-15(14)18-16;3*1-2;;/h5-8,11-12H,3-4,9-10H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 646 [M]+ (4), 307 (36), 289 (16), 155 (35), 154 (100), 137 (70), 107 (20).HRMS (FAB, C19H20O3N679Br1187Re1): calcd 646.0332, found 646.0331.
DOI: 10.14272/lhpvgpjsnakqbr-uhfffaoysa-m/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H20N6.3CO.BrH.Re/c1-3-21(4-2)10-9-13-12-22(20-19-13)16-11-17-14-7-5-6-8-15(14)18-16;3*1-2;;/h5-8,11-12H,3-4,9-10H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3088 (w), 3002 (w), 2979 (w), 2946 (w), 2927 (w), 2878 (w), 2027 (vs), 1914 (vs), 1874 (vs), 1839 (vs), 1609 (w), 1561 (m), 1497 (s), 1472 (m), 1448 (s), 1432 (m), 1364 (m), 1347 (m), 1264 (m), 1248 (m), 1232 (m), 1207 (w), 1193 (m), 1170 (w), 1137 (m), 1123 (m), 1089 (m), 1075 (m), 1016 (s), 1007 (m), 950 (s), 915 (m), 871 (w), 864 (w), 822 (m), 792 (w), 772 (vs), 735 (s), 713 (m), 676 (w), 650 (s), 635 (m), 615 (w), 588 (m), 551 (w), 524 (s), 487 (s), 475 (m), 416 (s), 378 (m) cm–1.
DOI: 10.14272/lhpvgpjsnakqbr-uhfffaoysa-m/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H20N6.3CO.BrH.Re/c1-3-21(4-2)10-9-13-12-22(20-19-13)16-11-17-14-7-5-6-8-15(14)18-16;3*1-2;;/h5-8,11-12H,3-4,9-10H2,1-2H3;;;;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 = 196.8 (1C, CO), 191.8 (1C, CO), 177.7 (1C, CO), 145.3 (1C, Cq), 142.9 (1C, Cq), 141.4 (1C, Cq), 139.5 (1C, Cq), 137.3 (1C, NCHar), 132.0 (1C, CHar), 131.2 (1C, CHar), 129.9 (1C, CHar), 128.8 (1C, CHar), 119.5 (1C, CHtriazole), 55.7 (1C, CH2), 53.5 (1C, CH2), 52.6 (1C, CH2), 21.0 (1C, CH2), 10.6 (1C, CH3), 9.1 (1C, CH3).Spectrum contains unknown peak at 192.0 ppm (potentially traces from Re(CO)5Br).
DOI: 10.14272/lhpvgpjsnakqbr-uhfffaoysa-m/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H20N6.3CO.BrH.Re/c1-3-21(4-2)10-9-13-12-22(20-19-13)16-11-17-14-7-5-6-8-15(14)18-16;3*1-2;;/h5-8,11-12H,3-4,9-10H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 9.81 (s, 1H, NCHar), 8.67 (s, 1H, CHtriazole), 8.28–8.24 (m, 1H, CHar), 8.10–8.05 (m, 1H, CHar), 7.93–7.88 (m, 2H, CHar), 3.72–3.61 (m, 3H, CH2), 3.58–3.49 (m, 1H, CH2), 3.30–3.14 (m, 3H, CH2), 3.00–2.94 (m, 1H, CH2), 1.39 (t, 3J = 7.2 Hz, 3H, CH3), 1.22 (t, 3J = 7.1 Hz, 3H, CH3).Spectrum contains methylene chloride at 5.31 ppm and residual water at 1.59 ppm.
DOI: 10.14272/ufxvpopcevykqb-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C18H11N5/c1-2-13-7-9-14(10-8-13)17-12-23(22-21-17)18-11-19-15-5-3-4-6-16(15)20-18/h1,3-12H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 13C NMR (101 MHz, CDCl3) δ 137.68, 116.75, 129.74, 128.66, 125.77, 131.55, 130.46, 132.63, 78.511H NMR (400 MHz, CDCl3) δ 9.79, 8.87, 8.13, 8.00, 7.87, 7.78, 7.75, 7.53, 3.08.
DOI: 10.14272/ufxvpopcevykqb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H11N5/c1-2-13-7-9-14(10-8-13)17-12-23(22-21-17)18-11-19-15-5-3-4-6-16(15)20-18/h1,3-12H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 9.86 (s, 1H, NCHar), 8.95 (s, 1H, CHtriazole), 8.23–8.20 (m, 1H, CHar), 8.10–8.07 (m, 1H, CHar), 7.95 (m, 2H, CHphenyl), 7.89–7.81 (m, 2H, CHar), 7.61 (m, 2H, CHphenyl), 3.17 (s, 1H, CHalkyne). Spectrum contains traces of ethyl acetate at 4.12, 2.05 and 1.26 ppm as well as residual water at 1.68 ppm.
DOI: 10.14272/ufxvpopcevykqb-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C18H11N5/c1-2-13-7-9-14(10-8-13)17-12-23(22-21-17)18-11-19-15-5-3-4-6-16(15)20-18/h1,3-12H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/ufxvpopcevykqb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C18H11N5/c1-2-13-7-9-14(10-8-13)17-12-23(22-21-17)18-11-19-15-5-3-4-6-16(15)20-18/h1,3-12H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3268 (m), 3128 (w), 3047 (w), 2922 (w), 1561 (m), 1499 (vs), 1472 (s), 1449 (vs), 1417 (w), 1388 (w), 1361 (w), 1326 (w), 1286 (w), 1272 (w), 1238 (vs), 1217 (s), 1188 (m), 1142 (w), 1128 (w), 1091 (m), 1047 (w), 1007 (vs), 966 (m), 949 (vs), 919 (m), 840 (m), 824 (vs), 761 (vs), 734 (w), 703 (s), 676 (m), 635 (s), 599 (s), 543 (vs), 531 (m), 511 (w), 442 (m), 411 (s) cm–1.
DOI: 10.14272/ufxvpopcevykqb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C18H11N5/c1-2-13-7-9-14(10-8-13)17-12-23(22-21-17)18-11-19-15-5-3-4-6-16(15)20-18/h1,3-12H

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 120 °C), m/z (%): 297 [M]+ (11), 270 (24), 269 (100), 268 (31), 141 (12), 129 (52), 102 (35).HRMS (EI, C18H11N5): calcd 297.1009, found 297.1010.
DOI: 10.14272/ufxvpopcevykqb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H11N5/c1-2-13-7-9-14(10-8-13)17-12-23(22-21-17)18-11-19-15-5-3-4-6-16(15)20-18/h1,3-12H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 147.7 (1C, Ctriazole), 142.8 (1C, Cq), 142.3 (1C, Cq), 140.0 (1C, Cq), 137.6 (1C, NCHar), 132.7 (2C, CHphenyl), 131.6 (1C, CHar), 130.3 (1C, CHar), 130.0 (1C, Cq), 129.6 (1C, CHar), 128.7 (1C, CHar), 125.9 (2C, CHphenyl), 122.5 (1C, Cq), 117.1 (1C, CHtriazole), 83.3 (1C, Calkyne), 78.3 (1C, CHalkyne).
DOI: 10.14272/ufxvpopcevykqb-uhfffaoysa-n.1
title: 2-(4-(4-ethynylphenyl)-1H-1,2,3-triazol-1-yl)quinoxaline
title: InChI=1S/C18H11N5/c1-2-13-7-9-14(10-8-13)17-12-23(22-21-17)18-11-19-15-5-3-4-6-16(15)20-18/h1,3-12H

description: This dataset contains experimental data from a sample (InChI=1S/C18H11N5/c1-2-13-7-9-14(10-8-13)17-12-23(22-21-17)18-11-19-15-5-3-4-6-16(15)20-18/h1,3-12H). 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) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/stoasoovvadokh-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (but-3-ynyl 4-methylbenzenesulfonate)
title: InChI=1S/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h1,5-8H,4,9H2,2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.81–7.79 (m, 2H, CHar), 7.36–7.34 (m, 2H, CHar), 4.10 (t, 3J = 7.0 Hz, 2H, OCH2), 2.55 (td, 3J = 7.0 Hz, 4J = 2.7 Hz, 2H, CH2Calkyne), 2.45 (2, 3H, CH3), 1.97 (t, 4J = 2.7 Hz, 1H, CHalkyne).
DOI: 10.14272/stoasoovvadokh-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (but-3-ynyl 4-methylbenzenesulfonate)
title: InChI=1S/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h1,5-8H,4,9H2,2H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 40 °C), m/z (%): 224 [M]+ (12), 185 (14), 172 (11), 155 (100), 91 (78), 65 (15).HRMS (EI, C11H12O332S1): calcd 224.0502, found 224.0501.
DOI: 10.14272/stoasoovvadokh-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (but-3-ynyl 4-methylbenzenesulfonate)
title: InChI=1S/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h1,5-8H,4,9H2,2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3288 (w), 1598 (w), 1494 (w), 1459 (w), 1356 (vs), 1307 (w), 1292 (w), 1220 (w), 1188 (s), 1173 (vs), 1120 (w), 1096 (s), 1071 (w), 1020 (m), 976 (vs), 902 (vs), 815 (vs), 765 (vs), 686 (s), 662 (vs), 585 (m), 554 (vs), 490 (m) cm–1.
DOI: 10.14272/stoasoovvadokh-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (but-3-ynyl 4-methylbenzenesulfonate)
title: InChI=1S/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h1,5-8H,4,9H2,2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/stoasoovvadokh-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (but-3-ynyl 4-methylbenzenesulfonate)
title: InChI=1S/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h1,5-8H,4,9H2,2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 145.0 (1C, Cq), 132.9 (1C, Cq), 129.9 (2C, CHar), 128.0 (2C, CHar), 78.3 (1C, Cq), 70.7 (1C, CHalkyne), 67.4 (1C, OCH2), 21.6 (1C, CH3), 19.4 (1C, CH2Calkyne).
DOI: 10.14272/stoasoovvadokh-uhfffaoysa-n.1
title: but-3-ynyl 4-methylbenzenesulfonate
title: InChI=1S/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h1,5-8H,4,9H2,2H3

description: This dataset contains experimental data from a sample (but-3-ynyl 4-methylbenzenesulfonate, InChI=1S/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h1,5-8H,4,9H2,2H3). 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)
DOI: 10.14272/oihnavuwmwbkpa-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]ethanone)
title: InChI=1S/C16H12N6O/c1-10(23)11-6-8-12(9-7-11)17-15-16-19-20-21-22(16)14-5-3-2-4-13(14)18-15/h2-9H,1H3,(H,17,18)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 8.4 - 1168.3 - 1208.0 - 1297.9 - 1277.7 - 1307.6 - 126
DOI: 10.14272/oihnavuwmwbkpa-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]ethanone)
title: InChI=1S/C16H12N6O/c1-10(23)11-6-8-12(9-7-11)17-15-16-19-20-21-22(16)14-5-3-2-4-13(14)18-15/h2-9H,1H3,(H,17,18)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, DMSO-d6, 39.51 ppm) δ = 196.4 (1C, CO), 143.7 (1C, NHCar), 142.3 (1C, NCN), 138.9 (1C, NCN), 136.7 (1C, CarN), 131.5 (1C, CarCO), 129.6 (1C, CHarCHCN), 129.2 (2C, CHarCCO), 127.2 (CHarCN), 126.3 (1C, CHarCHCN), 122.7 (1C, CarN), 119.7 (2C, NHCHar), 115.8 (CHarCN), 26.4 (1C, CH3).