cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/vvnpryrwmnixci-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H10F17N3O/c19-11(20,5-6-39-10-9(36)37-7-3-1-2-4-8(7)38-10)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-4H,5-6H2,(H2,36,37)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.71 (d, 3J = 8.1 Hz, 1H, CHar), 7.63 (d, 3J = 8.4 Hz, 1H, CHar), 7.47 (t, 3J = 6.7 Hz, 1H, CHar), 7.41–7.37 (m, 1H, CHar), 5.31 (bs, 2H, NH2), 4.88 (t, 3J = 6.3 Hz, 2H, OCH2), 2.80–2.67 (m, 2H, CH2CH2).Spectrum contains residual water at 1.84 ppm and grease at 1.26 ppm. Pure NMR and analysis taken from other reaction with the same product compound, impure spectrum of this reaction is also attached.
DOI: 10.14272/vvnpryrwmnixci-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C18H10F17N3O/c19-11(20,5-6-39-10-9(36)37-7-3-1-2-4-8(7)38-10)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-4H,5-6H2,(H2,36,37)

description: dataset for mass spectrometry (MS) Data taken from other reaction with the same product compound.MS (FAB, 3-NBA), m/z (%): 688 (33), 609 [M+2]+ (23), 608 [M+1]+ (100), 607 [M]+ (32), 162 (31).Spectrum contains traces of product C (imidazole product).HRMS (FAB, C18H11O1N3F17): calcd 608.0625, found 608.0623.
DOI: 10.14272/vvnpryrwmnixci-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H10F17N3O/c19-11(20,5-6-39-10-9(36)37-7-3-1-2-4-8(7)38-10)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-4H,5-6H2,(H2,36,37)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) Data taken from other reaction with the same product compound.13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 127.4 (1C, CHar), 125.3 (1C, CHar), 58.8 (1C, OCH2), 30.6 (t, 2J = 22.3 Hz, 1C, CH2CF2). Missing C (14C, CF2CF3 and Cq) due to C-F-coupling and resulting low intensity.
DOI: 10.14272/icmdlgqtbhapks-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C24H18F17N3O/c1-2-3-6-12-11-42-15-16(43-13-7-4-5-8-14(13)44(12)15)45-10-9-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h4-5,7-8,11H,2-3,6,9-10H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) Data taken from another reaction with the same product compound.19F NMR (376 MHz, CDCl3, ppm) δ = -80.8 (t, 3J = 9.9 Hz, 3F, CF3), -113.3 (p, J = 18.1 Hz, 2F, CF2), -121.6 (m, CF2), -121.9 (m, CF2), -122.7 (m, CF2), -123.4 (m, CF2), -126.1 (m, CF2).
DOI: 10.14272/vvnpryrwmnixci-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C18H10F17N3O/c19-11(20,5-6-39-10-9(36)37-7-3-1-2-4-8(7)38-10)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-4H,5-6H2,(H2,36,37)

description: dataset for infrared absorption spectroscopy (IR) Data taken from other reaction with the same product compound.IR (ATR, ṽ) = 3461 (w), 3293 (vw), 3257 (vw), 3146 (vw), 1640 (w), 1605 (w), 1587 (vw), 1519 (w), 1503 (w), 1486 (m), 1468 (m), 1453 (w), 1397 (w), 1371 (w), 1339 (w), 1323 (w), 1283 (w), 1234 (s), 1197 (vs), 1146 (vs), 1135 (vs), 1116 (vs), 1081 (w), 1061 (w), 1043 (m), 1006 (w), 953 (m), 919 (w), 894 (w), 861 (w), 846 (w), 761 (s), 704 (m), 652 (s), 606 (s), 574 (m), 558 (s), 544 (m), 528 (s), 419 (s), 404 (s) cm–1.
DOI: 10.14272/hzqoumbelhphlv-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C24H18F17N5O/c1-2-3-6-12-11-46(45-44-12)15-16(43-14-8-5-4-7-13(14)42-15)47-10-9-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h4-5,7-8,11H,2-3,6,9-10H2,1H3

description: dataset for mass spectrometry (MS) Data taken from other reaction with the same product compound.MS (EI, 70 eV, 110 °C), m/z (%): 715 [M]+ (1), 696 (16), 688 (24), 687 (78), 672 (20), 660 (29), 659 (100), 658 (68), 645 (30), 644 (49), 619 (35), 607 (47), 591 (27), 284 (17), 256 (16), 145 (65), 111 (17), 99 (15), 97 (21), 85 (23), 83 (20), 71 (23), 69 (27), 57 (33), 55 (20).HRMS (EI, C24H18O1N5F17): calcd 715.1234, found 715.1233.
DOI: 10.14272/hzqoumbelhphlv-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C24H18F17N5O/c1-2-3-6-12-11-46(45-44-12)15-16(43-14-8-5-4-7-13(14)42-15)47-10-9-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h4-5,7-8,11H,2-3,6,9-10H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) Data taken from other reaction with the same product compound.19F NMR (376 MHz, CDCl3, ppm) δ = -80.7 (t, 3J = 10.2 Hz, 3F, CF3), -113.2 (t, 3J = 14.3 Hz, CF2), -121.6 (m, CF2), -121.8 (m, CF2), -121.9 (m, CF2), -122.7 (m, CF2), -123.4 (m, CF2), -126.1 (m, CF2).
DOI: 10.14272/icmdlgqtbhapks-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C24H18F17N3O/c1-2-3-6-12-11-42-15-16(43-13-7-4-5-8-14(13)44(12)15)45-10-9-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h4-5,7-8,11H,2-3,6,9-10H2,1H3

description: dataset for mass spectrometry (MS) Data taken from another reaction with the same product compound.MS (FAB, 3-NBA), m/z (%): 689 [M+1]+(27), 688 [M]+(100), 242 (17).HRMS (C24H19F17N3O): calcd 688.1251, found 688.1249.
DOI: 10.14272/hzqoumbelhphlv-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C24H18F17N5O/c1-2-3-6-12-11-46(45-44-12)15-16(43-14-8-5-4-7-13(14)42-15)47-10-9-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h4-5,7-8,11H,2-3,6,9-10H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/vvnpryrwmnixci-uhfffaoysa-n.1
title: 3-((3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)oxy)quinoxalin-2-amine
title: InChI=1S/C18H10F17N3O/c19-11(20,5-6-39-10-9(36)37-7-3-1-2-4-8(7)38-10)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-4H,5-6H2,(H2,36,37)

description: This dataset contains experimental data from a sample (InChI=1S/C18H10F17N3O/c19-11(20,5-6-39-10-9(36)37-7-3-1-2-4-8(7)38-10)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-4H,5-6H2,(H2,36,37)). 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) 19F nuclear magnetic resonance spectroscopy (19F NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/hzqoumbelhphlv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H18F17N5O/c1-2-3-6-12-11-46(45-44-12)15-16(43-14-8-5-4-7-13(14)42-15)47-10-9-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h4-5,7-8,11H,2-3,6,9-10H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.17 (s, 1H, CHtriazole), 8.13 (dd, 3J = 8.3 Hz, 4J = 1.7 Hz, 1H, CHar), 7.94 (dd, 3J = 8.3 Hz, 4J = 1.6 Hz, 1H, CHar), 7.81–7.77 (m, 1H, CHar), 7.72–7.68 (m, 1H, CHar), 4.97 (t, 3J = 6.5 Hz, 2H, OCH2), 2.87 (t, 3J = 7.8 Hz, 2H, CH2Cq), 2.83–2.72 (m, 2H, OCH2CH2), 1.80–1.72 (m, 2H, CH2CH2), 1.46 (h, 3J = 7.4 Hz, 2H, CH2CH3), 0.97 (t, 3J = 7.3 Hz, 3H, CH3).Spectrum contains residual water at 1.6 ppm.
DOI: 10.14272/icmdlgqtbhapks-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C24H18F17N3O/c1-2-3-6-12-11-42-15-16(43-13-7-4-5-8-14(13)44(12)15)45-10-9-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h4-5,7-8,11H,2-3,6,9-10H2,1H3

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/hzqoumbelhphlv-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C24H18F17N5O/c1-2-3-6-12-11-46(45-44-12)15-16(43-14-8-5-4-7-13(14)42-15)47-10-9-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h4-5,7-8,11H,2-3,6,9-10H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT) Data taken from other reaction with the same product compound.13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 131.2 (1C, CHar), 129.0 (1C, CHar), 128.4 (1C, CHar), 126.8 (1C, CHar), 121.6 (1C, CHtriazole).
DOI: 10.14272/hzqoumbelhphlv-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C24H18F17N5O/c1-2-3-6-12-11-46(45-44-12)15-16(43-14-8-5-4-7-13(14)42-15)47-10-9-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h4-5,7-8,11H,2-3,6,9-10H2,1H3

description: dataset for infrared absorption spectroscopy (IR) Data taken from other reaction with the same product compound.IR (ATR, ṽ) = 3165 (vw), 2963 (w), 2921 (w), 2851 (vw), 1582 (vw), 1451 (m), 1404 (vw), 1367 (w), 1333 (m), 1198 (vs), 1143 (vs), 1115 (s), 1082 (m), 1055 (m), 1043 (m), 994 (m), 963 (m), 929 (w), 873 (w), 820 (w), 789 (w), 769 (s), 730 (w), 703 (m), 656 (s), 622 (m), 605 (m), 577 (m), 560 (m), 531 (m), 511 (s), 397 (m), 381 (w) cm–1.
DOI: 10.14272/hzqoumbelhphlv-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C24H18F17N5O/c1-2-3-6-12-11-46(45-44-12)15-16(43-14-8-5-4-7-13(14)42-15)47-10-9-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h4-5,7-8,11H,2-3,6,9-10H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 149.1 (1C, Cq), 148.3 (1C, Cq), 139.9 (1C, Cq), 137.3 (1C, Cq), 135.4 (1C, Cq), 131.2 (1C, CHar), 129.0 (1C, CHar), 128.4 (1C, CHar), 126.8 (1C, CHar), 121.6 (1C, CHtriazole), 59.6 (1C, OCH2), 31.3 (1C, CH2CH2), 30.56 (t, 3J = 21.6 Hz, 1C, CH2CF2), 25.2 (1C, CqCH2), 22.2 (1C, CH2CH3), 13.7 (1C, CH3). Missing 8C (8C, CF) due to C-F-coupling and resulting low intensity.
DOI: 10.14272/hzqoumbelhphlv-uhfffaoysa-n/chmo0001075
title: elemental analysis (EA) ()
title: InChI=1S/C24H18F17N5O/c1-2-3-6-12-11-46(45-44-12)15-16(43-14-8-5-4-7-13(14)42-15)47-10-9-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h4-5,7-8,11H,2-3,6,9-10H2,1H3

description: dataset for elemental analysis (EA) EA (C24H18F17N5O): Calcd C 40.29; H 2.54; N 9.79 . Found C 40.92; H 2.36; N 9.62.
DOI: 10.14272/icmdlgqtbhapks-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H18F17N3O/c1-2-3-6-12-11-42-15-16(43-13-7-4-5-8-14(13)44(12)15)45-10-9-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h4-5,7-8,11H,2-3,6,9-10H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.16 (dd, 3J = 8.2 Hz, 4J = 1.6 Hz, 1H, CHar), 7.89 (dd, 3J = 7.8 Hz, 4J = 1.8 Hz, 1H, CHar), 7.53 (qd, 3J = 7.6 Hz, 4J = 1.7 Hz, 2H, CHar), 7.47 (s, 1H, CHimidazole), 4.97 (t, 3J = 7.1 Hz, 2H, OCH2), 3.28 (t, 3J = 7.6 Hz, 2H, CqCH2), 2.96–2.70 (m, 2H, OCH2CH2), 1.90 (p, 3J = 7.7 Hz, 2H, CH2CH2), 1.58 (h, 3J = 7.3 Hz, 2H, CH2CH3), 1.04 (t, 3J = 7.3 Hz, 3H, CH3).Spectrum contains traces of methylene chloride at 5.31 ppm and traces of ethyl acetate at 4.13, 2.05 and 1.26 ppm.
DOI: 10.14272/cwxixbiiisvjrl-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H14ClN3/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

description: dataset for infrared absorption spectroscopy (IR) Data taken from another reaction with the same product compound.IR (ATR, ṽ) = 2953 (w), 2917 (vs), 2849 (vs), 1737 (m), 1718 (w), 1526 (w), 1479 (m), 1465 (s), 1451 (s), 1398 (w), 1370 (m), 1347 (m), 1303 (w), 1285 (w), 1241 (s), 1169 (m), 1153 (m), 1130 (m), 1101 (w), 1077 (s), 1055 (m), 1018 (s), 962 (w), 919 (vs), 867 (w), 839 (m), 806 (m), 766 (vs), 744 (s), 730 (m), 720 (m), 688 (w), 636 (m), 592 (m), 582 (m), 470 (m), 453 (s) cm–1.
DOI: 10.14272/nofjfbhokphilh-uhfffaoysa-n/chmo0000593.2
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-chloroquinoxalin-2-amine)
title: InChI=1S/C8H6ClN3/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,10,12)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.86 (dd, 3J = 8.3 Hz, 4J = 1.6 Hz, 1H, CHar), 7.69 (dd, 3J = 8.4 Hz, 4J = 1.7 Hz, 1H, CHar), 7.65–7.61 (m, 1H, CHar), 7.49–7.45 (m, 1H, CHar), 5.50 (bs, 2H, NH2).Spectrum contains aliphatic impuritites at 1.34 and 1.29 ppm as well as grease at 1.26 pm and 0.08 ppm.Pure spectrum and further analysis available at https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-NOFJFBHOKP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ.1.
DOI: 10.14272/cwxixbiiisvjrl-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C14H14ClN3/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

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/cwxixbiiisvjrl-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C14H14ClN3/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

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 90 °C), m/z (%): 259/261 [M]+ (35/12), 218 (37), 217 (19), 216 (100), 204 (16), 102 (11).HRMS (EI, C14H14N335Cl1): calcd 259.0871, found 259.0870.
DOI: 10.14272/cwxixbiiisvjrl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H14ClN3/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

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 143.7 (1C, Cq), 136.6 (1C, Cq), 135.7 (1C, Cq), 133.2 (1C, Cq), 133.1 (1C, CHtriazole), 130.1 (1C, CHar), 129.1 (1C, Cq), 128.5 (1C, CHar), 126.6 (1C, CHar), 115.6 (1C, CHar), 29.9 (1C, CH2CH2), 27.8 (1C, CqCH2), 22.5 (1C, CH2CH3), 13.8 (1C, CH3).
DOI: 10.14272/cwxixbiiisvjrl-uhfffaoysa-n.1
title: 1-butyl-4-chloroimidazo[1,2-a]quinoxaline
title: InChI=1S/C14H14ClN3/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

description: This dataset contains experimental data from a sample (InChI=1S/C14H14ClN3/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). 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/nofjfbhokphilh-uhfffaoysa-n.3
title: 3-chloroquinoxalin-2-amine
title: InChI=1S/C8H6ClN3/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,10,12)

description: This dataset contains experimental data from a sample (3-chloroquinoxalin-2-amine, InChI=1S/C8H6ClN3/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,10,12)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/cwxixbiiisvjrl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H14ClN3/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

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.20 (dd, 3J = 8.3 Hz, 4J = 1.6 Hz, 1H, CHar), 8.04 (dd, 3J = 7.9 Hz, 4J = 1.7 Hz, 1H, CHar), 7.66–7.58 (m, 2H, CHar), 7.57 (m, 1H, CHimidazole), 3.29 (t, 3J = 7.6 Hz, 2H, CqCH2), 1.90 (p, 3J = 7.5 Hz, 2H, CH2CH2), 1.58 (h, 3J = 7.3 Hz, 2H, CH2CH3), 1.05 (t, 3J = 7.4 Hz, 3H, CH3).Spectrum contains grease at 1.25 ppm.
DOI: 10.14272/ogphmciigigfpl-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
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 infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3153 (w), 2951 (m), 2922 (s), 2857 (s), 1534 (w), 1492 (vs), 1462 (vs), 1438 (m), 1417 (vs), 1398 (m), 1373 (m), 1361 (m), 1341 (m), 1313 (m), 1279 (w), 1258 (w), 1232 (s), 1207 (m), 1196 (m), 1174 (s), 1157 (s), 1126 (m), 1103 (m), 1034 (vs), 977 (s), 925 (m), 911 (m), 866 (w), 844 (s), 834 (s), 810 (m), 761 (vs), 742 (vs), 660 (m), 643 (m), 635 (vs), 615 (w), 588 (m), 476 (m), 450 (s), 405 (w), 398 (w) cm–1.
DOI: 10.14272/bzuaducgxdagnq-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
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 mass spectrometry (MS) MS (ESI), m/z (%): 377 [M+1]+ (64), 283 (19), 282 (100), 254 (15), 163 (25), 156 (15), 155 (20), 145 (27), 120 (46), 100 (19).HRMS (C20H25N8): calcd 377.2197, found 377.2193.
DOI: 10.14272/hpwselbhsntvdq-uhfffaoysa-n.1
title: 3-(4-butyl-1H-1,2,3-triazol-1-yl)quinoxalin-2-amine
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: This dataset contains experimental data from a sample (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)). 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/hpwselbhsntvdq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
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 nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.60 (s, 1H, CHtriazole), 7.86 (dd, 3J = 8.3 Hz, 4J = 1.6 Hz, 1H, CHar), 7.72 (dd, 3J = 8.4 Hz, 4J = 1.6 Hz, 1H, CHar), 7.66–7.62 (m, 1H, CHar), 7.50–7.46 (m, 1H, CHar), 7.01 (bs, 2H, NH2), 2.87 (t, 3J = 7.7 Hz, 2H, CqCH2), 1.79 (p, 3J = 7.5 Hz, 2H, CH2CH2), 1.47 (h, 3J = 7.4 Hz, 2H, CH2CH3), 0.99 (t, 3J = 7.4 Hz, 3H, CH3).
DOI: 10.14272/bzuaducgxdagnq-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
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 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHZ, CDCl3 [77.0 ppm], ppm) δ = 148.6 (2C, Ctriazole), 140.4 (2C, Cq), 138.5 (2C, Cq) , 132.4 (2C, CHar), 129.1 (2C, CHar), 121.3 (2C, CHtriazole), 31.2 (2C, CH2CH2), 25.2 (2C, CqCH2), 22.3 (2C, CH2CH3), 13.8 (2C, CH3).
DOI: 10.14272/imocgygqtycgdy-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C 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 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 148.3, 136.1, 132.6, 132.5, 131.1 (1C, CHimidazole), 126.4 (1C, CHar), 126.3 (1C, CHar), 123.7 (1C, CHar), 115.5 (1C, CHar), 30.0 (1C, CH2CH2), 27.6 (1C, CHqCH2), 22.5 (1C, CH2CH3), 13.9 (1C, CH3). Missing 1C (1C, Cq) due to low intensity.
DOI: 10.14272/bzuaducgxdagnq-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
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 infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3169 (vw), 3122 (vw), 3078 (w), 2956 (m), 2927 (s), 2860 (m), 1707 (vw), 1656 (vw), 1609 (w), 1561 (w), 1526 (w), 1499 (s), 1468 (s), 1421 (s), 1360 (m), 1351 (m), 1340 (m), 1312 (m), 1241 (s), 1222 (s), 1210 (s), 1159 (s), 1140 (m), 1099 (w), 1045 (vs), 1034 (vs), 1020 (m), 999 (s), 959 (vs), 933 (w), 897 (w), 881 (w), 840 (m), 829 (w), 806 (m), 792 (w), 772 (vs), 755 (s), 731 (m), 705 (w), 691 (w), 674 (w), 654 (m), 619 (w), 606 (w), 591 (w), 517 (m), 503 (w), 469 (w), 395 (w), 378 (w) cm–1.
DOI: 10.14272/hpwselbhsntvdq-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
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 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 148.3 (1C, Cq), 145.3 (1C, Cq), 140.7 (1C, Cq), 134.7 (1C, Cq), 132.8 (1C, Cq), 130.7 (1C, CHar), 128.2 (1C, CHar), 125.9 (1C, CHar), 125.2 (1C, CHar), 120.0 (1C, CHtriazole), 31.2 (1C, CH2CH2), 25.2 (1C, CqCH2), 22.3 (1C, CH2CH3), 13.8 (1C, CH3).
DOI: 10.14272/bzuaducgxdagnq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
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 nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.22–8.20 (m, 2H, CHar), 8.05 (s, 2H, CHtriazole), 7.98–7.95 (m, 2H, CHar), 2.83 (t, 3J = 7.5 Hz, 4H, CqCH2), 1.75 (p, 3J = 7.5 Hz, 4H, CH2CH2), 1.45 (h, 3J = 7.3 Hz, 4H, CH2CH3), 0.98 (t, 3J = 7.3 Hz, 6H, CH3).
DOI: 10.14272/bzuaducgxdagnq-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) ()
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 mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 377 [M+1]+ (47), 349 (42), 42 (109), 97 (53), 95 (75). HRMS (C20H25N8): calcd 377.2197, found 377.2194.
DOI: 10.14272/ogphmciigigfpl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
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 nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 9.07 (s, 1H, CHtriazole), 8.31–8.26 (m, 2H, CHar), 7.72–7.64 (m, 3H, CHar+CHimidazole), 3.38 (t, 3J = 7.6 Hz, 2H, CqCH2), 2.91 (t, 3J = 7.7 Hz, 2H, CqCH2), 1.95 (p, 3J = 7.5 Hz, 2H, CH2CH2), 1.80 (p, 3J = 7.5 Hz, 2H, CH2CH2), 1.61 (h, 3J = 7.3 Hz, 2H, CH2CH3), 1.47 (h, 3J = 7.4 Hz, 2H, CH2CH3), 1.07 (t, 3J = 7.4 Hz, 3H, CH3), 0.98 (t, 3J = 7.4 Hz, 3H, CH3).
DOI: 10.14272/hpwselbhsntvdq-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
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 mass spectrometry (MS) MS (EI, 70 eV, 110 °C), m/z (%): 268 [M]+ (6), 212 (18), 211 (23), 198 (19), 197 (81), 145 (15), 144 (100), 118 (16), 117 (27), 90 (28).HRMS (EI, C14H16N6): calcd 268.1431, found 268.1431.
DOI: 10.14272/ogphmciigigfpl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
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 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 148.4 (1C, Ctriazole), 139.3 (1C, Cq), 134.9 (1C, Cq), 133.2 (1C, Cq), 133.1 (1C, CHimidazole), 132.6 (1C, Cq), 131.1 (1C, CHar), 129.1 (1C, Cq), 128.6 (1C, CHar), 126.9 (1C, CHar), 122.7 (1C, CHtriazole), 115.5 (1C, CHar), 31.5 (1C, CH2CH2), 29.9 (1C, CH2CH2), 27.9 (1C, CqCH2), 25.4 (1C, CqCH2), 22.4 (1C, CH2CH3), 22.3 (1C, CH2CH3), 13.8 (2C, CH3).