cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/sjxhlzcpdzpbpw-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-ethynylbenzoic acid)
title: InChI=1S/C9H6O2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H,(H,10,11)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) Data taken from another reaction with the same product compound.13C NMR (100 MHz, DMSO-d6, ppm) δ = 166.7 (1C, COOH), 131.2 (2C, CHar), 131.0 (1C, CqCOOH), 129.5 (2C, CHar), 126.0 (1C, Cq), 83.5 (1C, CCH), 82.8 (1C, CCH).Spectrum contains aliphatic impurity (traces of TMS) at -0.25 ppm.
DOI: 10.14272/sjxhlzcpdzpbpw-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (4-ethynylbenzoic acid)
title: InChI=1S/C9H6O2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H,(H,10,11)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3265 (s), 2809 (m), 2660 (m), 2550 (m), 1673 (vs), 1605 (s), 1560 (s), 1425 (s), 1404 (s), 1319 (vs), 1298 (vs), 1282 (vs), 1177 (vs), 1126 (s), 1113 (s), 1065 (m), 1017 (m), 1010 (m), 979 (m), 922 (vs), 858 (vs), 827 (s), 768 (vs), 745 (s), 694 (s), 670 (vs), 635 (vs), 571 (s), 551 (vs), 524 (vs), 507 (vs), 378 (s) cm–1.
DOI: 10.14272/sjxhlzcpdzpbpw-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4-ethynylbenzoic acid)
title: InChI=1S/C9H6O2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H,(H,10,11)

description: dataset for mass spectrometry (MS) MS (EI, m/z, 70 eV, 40 °C): 146 (100) [M]+, 129 (56), 101 (33), 75 (16).HRMS (C9H6O2): calcd 146.0362, found 146.0361.
DOI: 10.14272/sjxhlzcpdzpbpw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-ethynylbenzoic acid)
title: InChI=1S/C9H6O2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H,(H,10,11)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.07 (m, 2H, CHAr), 7.60 (m, 2H, CHAr), 3.27 (s, 1H, CH).Missing (1H, OH) due to the interaction with CDCl3.Product contains minor aromatic impuritites at 7.99–7.97 and 7.65–7.63 ppm as well as grease at 1.26 ppm.
DOI: 10.14272/sjxhlzcpdzpbpw-uhfffaoysa-n.1
title: 4-ethynylbenzoic acid
title: InChI=1S/C9H6O2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H,(H,10,11)

description: This dataset contains experimental data from a sample (4-ethynylbenzoic acid, InChI=1S/C9H6O2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H,(H,10,11)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS) 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)
DOI: 10.14272/ccauekyepreeho-uhfffaoysa-m/chmo0001075
title: elemental analysis (EA) ()
title: InChI=1S/C14H15N5.3CO.BrH.Re/c1-2-3-6-11-10-19(18-17-11)14-9-15-12-7-4-5-8-13(12)16-14;3*1-2;;/h4-5,7-10H,2-3,6H2,1H3;;;;1H;/q;;;;;+1/p-1

description: dataset for elemental analysis (EA) EA (C17H15BrN5O3Re): Calcd C 33.84; H 2.51; N 11.61. Found C 34.58; H 2.47; N 11.61.
DOI: 10.14272/ccauekyepreeho-uhfffaoysa-m/chmo0000593.2
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H15N5.3CO.BrH.Re/c1-2-3-6-11-10-19(18-17-11)14-9-15-12-7-4-5-8-13(12)16-14;3*1-2;;/h4-5,7-10H,2-3,6H2,1H3;;;;1H;/q;;;;;+1/p-1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 9.37 (s, 1H, CH), 8.75 (d, J = 8.8 Hz, 1H, CHAr), 8.48 (s, 1H, CH), 8.35 (dd, J = 1.2 Hz, J = 8.3 Hz, 1H, CHAr), 8.20–8.16 (m, 1H, CHAr), 8.09–8.05 (m, 1H, CHAr), 2.96 (dt, J = 4.0 Hz, J = 7.6 Hz, 2H, CH2), 1.85–1.81 (m, 2H, CH2), 1.50 (q, J = 7.3 Hz, 2H, CH2), 1.02 (t, J = 7.3 Hz, 3H, CH3).
DOI: 10.14272/ccauekyepreeho-uhfffaoysa-m/chmo0000596.4
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H15N5.3CO.BrH.Re/c1-2-3-6-11-10-19(18-17-11)14-9-15-12-7-4-5-8-13(12)16-14;3*1-2;;/h4-5,7-10H,2-3,6H2,1H3;;;;1H;/q;;;;;+1/p-1

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 135.0 (1C, CH2), 134.4 (1C, CHAr), 132.7 (1C, CHAr), 130.9 (1C, CHAr), 129.8 (1C, CHAr), 120.2 (1C, CH).
DOI: 10.14272/ccauekyepreeho-uhfffaoysa-m/chmo0000156
title: X-ray diffraction (XRD) ()
title: InChI=1S/C14H15N5.3CO.BrH.Re/c1-2-3-6-11-10-19(18-17-11)14-9-15-12-7-4-5-8-13(12)16-14;3*1-2;;/h4-5,7-10H,2-3,6H2,1H3;;;;1H;/q;;;;;+1/p-1

description: dataset for X-ray diffraction (XRD) Crystal Data for C17H15BrN5O3Re (M =603.45 g/mol): triclinic, space group P-1 (no. 2), a = 8.1736(3) Å, b = 9.8940(3) Å, c = 12.3886(4) Å, α = 68.789(3)°, β = 81.703(3)°, γ = 85.226(3)°, V = 923.69(6) Å3, Z = 2, T = 180.0 K, μ(MoKα) = 8.769 mm-1, Dcalc = 2.170 g/cm3, 12981 reflections measured (3.554° ≤ 2Θ ≤ 59.994°), 5361 unique (Rint = 0.0216, Rsigma = 0.0214) which were used in all calculations. The final R1 was 0.0313 (I &gt; 2σ(I)) and wR2 was 0.0833 (all data).
DOI: 10.14272/ccauekyepreeho-uhfffaoysa-m/chmo0000470.2
title: mass spectrometry (MS) ()
title: InChI=1S/C14H15N5.3CO.BrH.Re/c1-2-3-6-11-10-19(18-17-11)14-9-15-12-7-4-5-8-13(12)16-14;3*1-2;;/h4-5,7-10H,2-3,6H2,1H3;;;;1H;/q;;;;;+1/p-1

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 603 [M]+ (67), 586 (100), 584 (87), 525 (21), 524 (78), 522 (50), 519 (24), 307 (23), 155 (30), 154 (100), 136 (73).HRMS (C17H15O3N579Br187Re1): calcd 602,9910, found 602,9909.
DOI: 10.14272/ccauekyepreeho-uhfffaoysa-m/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H15N5.3CO.BrH.Re/c1-2-3-6-11-10-19(18-17-11)14-9-15-12-7-4-5-8-13(12)16-14;3*1-2;;/h4-5,7-10H,2-3,6H2,1H3;;;;1H;/q;;;;;+1/p-1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 195.7 (1C, CO), 192.5 (1C, CO), 186.2 (1C, CO), 153.6 (1C, Cq), 143.0 (1C, Cq), 141.6 (1C, Cq), 139.2 (1C, Cq), 135.0 (1C, CH2), 134.4 (1C, CHAr), 132.7 (1C, CHAr), 130.9 (1C, CHAr), 129.8 (1C, CHAr), 120.2 (1C, CH), 30.6 (1C, CH2), 25.4 (1C, CH2), 22.3 (1C, CH2), 13.7 (1C, CH3).
DOI: 10.14272/ccauekyepreeho-uhfffaoysa-m/chmo0000596.5
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H15N5.3CO.BrH.Re/c1-2-3-6-11-10-19(18-17-11)14-9-15-12-7-4-5-8-13(12)16-14;3*1-2;;/h4-5,7-10H,2-3,6H2,1H3;;;;1H;/q;;;;;+1/p-1

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 135.0 (1C, CH2), 134.4 (1C, CHAr), 132.7 (1C, CHAr), 130.9 (1C, CHAr), 129.8 (1C, CHAr), 120.2 (1C, CH), 30.6 (1C, CH2), 25.4 (1C, CH2), 22.3 (1C, CH2), 13.7 (1C, CH3).
DOI: 10.14272/ccauekyepreeho-uhfffaoysa-m/chmo0000630.2
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H15N5.3CO.BrH.Re/c1-2-3-6-11-10-19(18-17-11)14-9-15-12-7-4-5-8-13(12)16-14;3*1-2;;/h4-5,7-10H,2-3,6H2,1H3;;;;1H;/q;;;;;+1/p-1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3115 (w), 2961 (w), 2935 (w), 2861 (w), 2024 (vs), 1929 (vs), 1895 (vs), 1608 (w), 1551 (m), 1499 (s), 1445 (m), 1360 (s), 1273 (m), 1205 (m), 1139 (m), 1065 (m), 1041 (s), 1010 (m), 1000 (m), 966 (m), 902 (s), 871 (m), 799 (m), 765 (vs), 694 (w), 670 (w), 632 (vs), 565 (w), 535 (m), 506 (m), 479 (s), 419 (s), 384 (m) cm–1.
DOI: 10.14272/ldjgughgvwkppc-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C15H17N5O/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14/h5-6,8-10H,3-4,7H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 130.9 (1C, CHAr), 128.9 (1C, CHAr), 127.9 (1C, CHAr), 126.8 (1C, CHAr), 121.7 (1C, CH), 54.9 (1C, OCH3), 31.5 (1C, CH2), 25.3 (1C, CH2), 22.3 (1C, CH2), 13.9 (1C, CH3).
DOI: 10.14272/ldjgughgvwkppc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C15H17N5O/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14/h5-6,8-10H,3-4,7H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.19 (s, 1H, CH), 8.08 (d, J = 8.2 Hz, 1H, CHAr), 7.92 (d, J = 8.3 Hz, 1H, CHAr), 7.74 (t, J = 7.5 Hz, 1H, CHAr), 7.64 (t, J = 7.6 Hz, 1H, CHAr), 4.24 (s, 3H, OCH3), 2.86 (t, J = 7.8 Hz, 2H, CH2), 1.76 (quint, J = 7.6 Hz, 2H, CH2), 1.45 (q, J = 7.5 Hz, 2H, CH2), 0.97 (t, J = 7.3 Hz, 3H, CH3).
DOI: 10.14272/ldjgughgvwkppc-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C15H17N5O/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14/h5-6,8-10H,3-4,7H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 130.9 (1C, CHAr), 128.9 (1C, CHAr), 127.9 (1C, CHAr), 126.8 (1C, CHAr), 121.7 (1C, CH)
DOI: 10.14272/ldjgughgvwkppc-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C15H17N5O/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14/h5-6,8-10H,3-4,7H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3166 (w), 3061 (w), 2956 (m), 2927 (m), 2857 (m), 1611 (w), 1581 (w), 1568 (w), 1460 (vs), 1421 (s), 1412 (s), 1390 (s), 1378 (s), 1332 (vs), 1298 (s), 1227 (s), 1208 (s), 1190 (s), 1167 (vs), 1139 (s), 1038 (vs), 1003 (s), 987 (vs), 973 (vs), 919 (m), 904 (w), 873 (w), 822 (m), 807 (m), 788 (w), 768 (vs), 742 (s), 730 (m), 714 (m), 687 (w), 662 (w), 649 (w), 628 (m), 603 (m), 591 (w), 561 (w), 497 (s), 476 (s), 397 (w) cm–1.
DOI: 10.14272/ldjgughgvwkppc-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C15H17N5O/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14/h5-6,8-10H,3-4,7H2,1-2H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 100 °C), m/z (%): 283 [M]+ (1), 255 (19), 254 (23), 240 (26), 227 (69), 226 (65), 213 (23), 212 (94), 187 (29), 159 (38), 144 (26), 131 (18), 130 (25), 129 (100), 116 (18), 90 (25).HRMS (EI, C15H17O1N5): calcd 283.1428, found 283.1427.
DOI: 10.14272/ldjgughgvwkppc-uhfffaoysa-n/chmo0001075
title: elemental analysis (EA) ()
title: InChI=1S/C15H17N5O/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14/h5-6,8-10H,3-4,7H2,1-2H3

description: dataset for elemental analysis (EA) EA (C15H17N5O): Calcd C 63.59; H 6.05; N 24.72. Found C 63.57; H 6.16; N 23.70.
DOI: 10.14272/ldjgughgvwkppc-uhfffaoysa-n.2
title: 2-(4-butyl-1H-1,2,3-triazol-1-yl)-3-methoxyquinoxaline
title: InChI=1S/C15H17N5O/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14/h5-6,8-10H,3-4,7H2,1-2H3

description: This dataset contains experimental data from a sample (InChI=1S/C15H17N5O/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14/h5-6,8-10H,3-4,7H2,1-2H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) mass spectrometry (MS) infrared absorption spectroscopy (IR) elemental analysis (EA)
DOI: 10.14272/ldjgughgvwkppc-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C15H17N5O/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14/h5-6,8-10H,3-4,7H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 150.5 (1C, Cq), 148.2 (1C, Cq), 140.3 (1C, Cq), 137.0 (1C, Cq), 135.6 (1C, Cq), 130.9 (1C, CHAr), 128.9 (1C, CHAr), 127.9 (1C, CHAr), 126.8 (1C, CHAr), 121.7 (1C, CH), 54.9 (1C, OCH3), 31.5 (1C, CH2), 25.3 (1C, CH2), 22.3 (1C, CH2), 13.9 (1C, CH3).
DOI: 10.14272/kuvsjedelblmhp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H12N6.ClH/c17-12-5-3-4-11(8-12)15-10-22(21-20-15)16-9-18-13-6-1-2-7-14(13)19-16;/h1-10H,17H2;1H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 9.78 (s, 1H, CH), 9.66 (s, 1H, CH), 8.26 (dd, J = 1.3 Hz, J = 8.1 Hz, 1H, CHAr), 8.18 (dd, J = 1.3 Hz, J = 8.3 Hz, 1H, CHAr), 8.04–7.95 (m, 4H, CHAr), 7.59 (t, J = 7.8 Hz, 1H, CHAr), 7.34 (d, J = 7.7 Hz, 1H, CHAr), 3.81 (bs, 3H, NH3).
DOI: 10.14272/kuvsjedelblmhp-uhfffaoysa-n.1
title: 3-(1-(quinoxalin-2-yl)-1H-1,2,3-triazol-4-yl)benzenaminium
title: InChI=1S/C16H12N6.ClH/c17-12-5-3-4-11(8-12)15-10-22(21-20-15)16-9-18-13-6-1-2-7-14(13)19-16;/h1-10H,17H2;1H

description: This dataset contains experimental data from a sample (InChI=1S/C16H12N6.ClH/c17-12-5-3-4-11(8-12)15-10-22(21-20-15)16-9-18-13-6-1-2-7-14(13)19-16;/h1-10H,17H2;1H). The datasets from the following experiments are available: 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 1H nuclear magnetic resonance spectroscopy (1H NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/kuvsjedelblmhp-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H12N6.ClH/c17-12-5-3-4-11(8-12)15-10-22(21-20-15)16-9-18-13-6-1-2-7-14(13)19-16;/h1-10H,17H2;1H

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, DMSO-d6, [39.5 ppm], ppm) δ = 138.18 (1C, CHar), 131.95 (1C, CHar), 130.68 (1C, CHar), 130.48 (1C, CHar), 129.16 (1C, CHar), 128.45 (1C, CHar), 124.50 (1C, CHar), 122.59 (1C, CHar), 119.29 (2C, CHar).
DOI: 10.14272/kuvsjedelblmhp-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H12N6.ClH/c17-12-5-3-4-11(8-12)15-10-22(21-20-15)16-9-18-13-6-1-2-7-14(13)19-16;/h1-10H,17H2;1H

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, DMSO-d6, [39.5 ppm], ppm) δ = 138.18 (1C, CHar), 131.95 (1C, CHar), 130.68 (1C, CHar), 130.48 (1C, CHar), 129.16 (1C, CHar), 128.45 (1C, CHar), 124.50 (1C, CHar), 122.59 (1C, CHar), 119.29 (2C, CHar).
DOI: 10.14272/kuvsjedelblmhp-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H12N6.ClH/c17-12-5-3-4-11(8-12)15-10-22(21-20-15)16-9-18-13-6-1-2-7-14(13)19-16;/h1-10H,17H2;1H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, DMSO-d6, [39.5 ppm], ppm) δ = 146.5 (1C, Cq), 142.8 (1C, Cq), 141.6 (1C, Cq), 139.27 (1C, Cq), 138.18 (1C, CHar), 134.19 (1C, Cq), 131.95 (1C, CHar), 130.96 (1C, Cq), 130.68 (1C, CHar), 130.48 (1C, CHar), 129.16 (1C, CHar), 128.45 (1C, CHar), 124.50 (1C, CHar), 122.59 (1C, CHar), 119.29 (2C, CHar).
DOI: 10.14272/kuvsjedelblmhp-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H12N6.ClH/c17-12-5-3-4-11(8-12)15-10-22(21-20-15)16-9-18-13-6-1-2-7-14(13)19-16;/h1-10H,17H2;1H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2850 (m), 2601 (w), 1598 (w), 1568 (m), 1502 (vs), 1473 (s), 1446 (vs), 1373 (w), 1244 (w), 1225 (s), 1174 (w), 1140 (m), 1103 (w), 1045 (w), 1016 (vs), 977 (m), 950 (s), 919 (w), 861 (w), 839 (w), 792 (m), 768 (vs), 715 (w), 686 (m), 674 (m), 647 (w), 594 (m), 544 (w), 531 (w), 517 (w), 469 (w), 441 (s), 412 (s) cm–1.
DOI: 10.14272/kuvsjedelblmhp-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H12N6.ClH/c17-12-5-3-4-11(8-12)15-10-22(21-20-15)16-9-18-13-6-1-2-7-14(13)19-16;/h1-10H,17H2;1H

description: dataset for mass spectrometry (MS) HRMS (C16H12N6): calcd 288.1118, found 288.1119.Counterion Cl not observed due to positive ionization mode.MS (EI, 70 eV, m/z, 160 °C): 289 [M]+ (7), 288 (31), 261 (14), 260 (100), 259 (58), 234 (7), 233 (10), 132 (24), 131 (18), 130 (11), 129 (50), 104 (11), 102 (41).
DOI: 10.14272/kuvsjedelblmhp-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C16H12N6.ClH/c17-12-5-3-4-11(8-12)15-10-22(21-20-15)16-9-18-13-6-1-2-7-14(13)19-16;/h1-10H,17H2;1H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 13C NMR (100 MHz, DMSO-d6, ppm) δ = 138.18, 119.41, 129.52, 128.79, 119.77, 124.83, 132.04, 130.96, 130.96, 122.661H NMR (400 MHz, DMSO-d6, ppm) δ = 9.78, 9.66, 8.26, 8.18, 8.11, 8.09, 8.02, 7.98, 7.64, 7.44.
DOI: 10.14272/yebfonfgcjemag-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C11H9N5O/c17-7-8-6-16(15-14-8)11-5-12-9-3-1-2-4-10(9)13-11/h1-6,17H,7H2

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 138.6 (1C, CH), 132.3 (1C, CHAr), 131.0 (1C, CHAr), 129.6 (1C, CHAr), 129.0 (1C, CHAr), 120.6 (1C, CH).
DOI: 10.14272/yebfonfgcjemag-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C11H9N5O/c17-7-8-6-16(15-14-8)11-5-12-9-3-1-2-4-10(9)13-11/h1-6,17H,7H2

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 138.6 (1C, CH), 132.3 (1C, CHAr), 131.0 (1C, CHAr), 129.6 (1C, CHAr), 129.0 (1C, CHAr), 120.6 (1C, CH), 55.2 (1C, CH2).
DOI: 10.14272/yebfonfgcjemag-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C11H9N5O/c17-7-8-6-16(15-14-8)11-5-12-9-3-1-2-4-10(9)13-11/h1-6,17H,7H2

description: dataset for mass spectrometry (MS) Data taken from another reaction with the same product compound.MS (EI, 70 eV, 100 °C), m/z (%): 227 (9) [M]+, 202 (63), 199 (23), 198 (55), 185 (67), 172 (16), 171 (45), 170 (31), 159 (18), 147 (56), 146 (27), 145 (43), 143 (20), 130 (32), 129 (100), 118 (48), 103 (20), 102 (76), 90 (17), 76 (18), 75 (15).HRMS (C11H9O1N5): calcd 227.0802, found 227.0802.
DOI: 10.14272/yebfonfgcjemag-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H9N5O/c17-7-8-6-16(15-14-8)11-5-12-9-3-1-2-4-10(9)13-11/h1-6,17H,7H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 9.73 (s, 1H, CH), 8.88 (s, 1H, CH), 8.25–8.22 (m, 1H, CHAr), 8.16–8.13 (m, 1H, CHAr), 8.01–7.93 (m, 2H, CHAr), 5.44 (t, J = 5.7 Hz, 1H, OH), 4.70 (d, J = 5.6 Hz, 2H, CH2).Spectrum contains residual water at 3.32 ppm.
DOI: 10.14272/yebfonfgcjemag-uhfffaoysa-n.1
title: (1-(quinoxalin-2-yl)-1H-1,2,3-triazol-4-yl)methanol
title: InChI=1S/C11H9N5O/c17-7-8-6-16(15-14-8)11-5-12-9-3-1-2-4-10(9)13-11/h1-6,17H,7H2

description: This dataset contains experimental data from a sample (InChI=1S/C11H9N5O/c17-7-8-6-16(15-14-8)11-5-12-9-3-1-2-4-10(9)13-11/h1-6,17H,7H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/yowaezwwqfsejd-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (quinoxalin-2-amine)
title: InChI=1S/C8H7N3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,11)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.35–8.33 (m, 1H), 7.92 (d, J = 8.1 Hz, 1H), 7.67–7.59 (m, 2H), 7.46–7.42 (m, 1H), 5.07 (s, 2H).Spectrum contains 5% of DCM at 5.31 ppm and grease at 1.26 ppm.
DOI: 10.14272/yowaezwwqfsejd-uhfffaoysa-n.1
title: quinoxalin-2-ylamine
title: InChI=1S/C8H7N3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,11)

description: This dataset contains experimental data from a sample (quinoxalin-2-amine, InChI=1S/C8H7N3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,11)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/yebfonfgcjemag-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C11H9N5O/c17-7-8-6-16(15-14-8)11-5-12-9-3-1-2-4-10(9)13-11/h1-6,17H,7H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 150.1 (C, Cq), 143.4 (1C, Cq), 142.0 (1C, Cq), 139.8 (1C, Cq), 138.6 (1C, CH), 132.3 (1C, CHAr), 131.0 (1C, CHAr), 129.6 (1C, CHAr), 129.1 (1C, CHAr), 120.6 (1C, CH), 55.3 (1C, CH2).
DOI: 10.14272/yebfonfgcjemag-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C11H9N5O/c17-7-8-6-16(15-14-8)11-5-12-9-3-1-2-4-10(9)13-11/h1-6,17H,7H2

description: dataset for infrared absorption spectroscopy (IR) Data taken from another reaction with the same product compound.IR (ATR, ṽ) = 3293 (s), 3116 (m), 3084 (m), 2970 (w), 2935 (w), 2861 (w), 1649 (w), 1602 (w), 1572 (m), 1499 (vs), 1477 (s), 1451 (vs), 1392 (m), 1375 (m), 1350 (s), 1336 (m), 1264 (w), 1244 (s), 1224 (s), 1200 (vs), 1180 (s), 1143 (s), 1130 (s), 1055 (vs), 1017 (vs), 997 (vs), 972 (s), 953 (vs), 908 (s), 867 (vs), 795 (w), 765 (vs), 696 (s), 643 (vs), 618 (vs), 589 (vs), 537 (vs), 487 (s), 446 (s), 416 (vs), 378 (vs) cm–1.
DOI: 10.14272/txqzsmlfwohbgx-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H16N6/c1-23(2)14-9-7-13(8-10-14)17-12-24(22-21-17)18-11-19-15-5-3-4-6-16(15)20-18/h3-12H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 137.9 (1C, CH), 131.4 (1C, CHAr), 129.9 (1C, CHAr), 129.5 (1C, CHAr), 128.7 (1C, CHAr), 127.0 (2C, CHAr), 114.8 (1C, CH), 112.4 (2C, CHAr).
DOI: 10.14272/txqzsmlfwohbgx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H16N6/c1-23(2)14-9-7-13(8-10-14)17-12-24(22-21-17)18-11-19-15-5-3-4-6-16(15)20-18/h3-12H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 150.8 (1C, Cq), 149.0 (1C, Cq), 143.1 (1C, Cq), 142.1 (1C, Cq), 140.1 (1C, Cq), 137.9 (1C, CH), 131.4 (1C, CHAr), 129.9 (1C, CHAr), 129.5 (1C, CHAr), 128.7 (1C, CHAr), 127.0 (2C, CHAr), 117.6 (1C, Cq), 114.8 (1C, CH), 112.4 (2C, CHAr), 40.4 (2C, CH3).
DOI: 10.14272/txqzsmlfwohbgx-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H16N6/c1-23(2)14-9-7-13(8-10-14)17-12-24(22-21-17)18-11-19-15-5-3-4-6-16(15)20-18/h3-12H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 137.9 (1C, CH), 131.4 (1C, CHAr), 129.9 (1C, CHAr), 129.5 (1C, CHAr), 128.7 (1C, CHAr), 127.0 (2C, CHAr), 114.8 (1C, CH), 112.4 (2C, CHAr), 40.4 (2C, CH3).
DOI: 10.14272/txqzsmlfwohbgx-uhfffaoysa-n.1
title: N,N-dimethyl-4-(1-(quinoxalin-2-yl)-1H-1,2,3-triazol-4-yl)aniline
title: InChI=1S/C18H16N6/c1-23(2)14-9-7-13(8-10-14)17-12-24(22-21-17)18-11-19-15-5-3-4-6-16(15)20-18/h3-12H,1-2H3

description: This dataset contains experimental data from a sample (InChI=1S/C18H16N6/c1-23(2)14-9-7-13(8-10-14)17-12-24(22-21-17)18-11-19-15-5-3-4-6-16(15)20-18/h3-12H,1-2H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) mass spectrometry (MS) infrared absorption spectroscopy (IR)