cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/ahuqbmjjibafgd-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C8H11N5O/c1-3-12-4-7-5-13(6(2)14)11-9-8(7)10-12/h4H,3,5H2,1-2H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 195 (13) [M+2H]+, 194 (100) [M+H]+, 193 (6) [M]+, 192 (11) [M-H]+, 154 (8), 152 (26), 150 (18), 136 (12), 133 (33), 124 (24), 123 (10), 109 (14), 107 (11), 97 (11), 96 (10), 95 (16), 93 (10), 91 (16).HRMS–FAB (m/z): [M+H]+ calcd for C8H12ON5, 194.1036; found, 194.1036.
DOI: 10.14272/ahuqbmjjibafgd-uhfffaoysa-n.1
title: 1-(6-ethyl-4,6-dihydro-3H-pyrazolo[3,4-d][1,2,3]triazin-3-yl)ethan-1-one
title: InChI=1S/C8H11N5O/c1-3-12-4-7-5-13(6(2)14)11-9-8(7)10-12/h4H,3,5H2,1-2H3

description: This dataset contains experimental data from a sample (InChI=1S/C8H11N5O/c1-3-12-4-7-5-13(6(2)14)11-9-8(7)10-12/h4H,3,5H2,1-2H3). 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) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) 1H--1H correlation spectroscopy (1H-1H COSY) infrared absorption spectroscopy (IR) fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/wjoqjvslwfmjnk-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H15N5O/c24-18(15-9-5-2-6-10-15)23-13-16-12-22(20-17(16)19-21-23)11-14-7-3-1-4-8-14/h1-10,12H,11,13H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.79–7.70 (m, 2H), 7.55–7.47 (m, 1H), 7.47–7.28 (m, 7H), 7.21 (s, 1H), 5.34 (s, 2H), 5.01 (s, 2H).
DOI: 10.14272/wjoqjvslwfmjnk-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H15N5O/c24-18(15-9-5-2-6-10-15)23-13-16-12-22(20-17(16)19-21-23)11-14-7-3-1-4-8-14/h1-10,12H,11,13H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 172.6, 147.2, 135.2, 133.7, 131.6 (+, CH), 130.3 (+, CH, 2C), 129.2 (+, CH, 2C), 128.8 (+, CH), 128.2 (+, CH, 2C), 128.0 (+, CH, 2C), 126.0 (+, CH), 100.3, 57.2 (–, CH2), 39.6 (–, CH2).
DOI: 10.14272/wjoqjvslwfmjnk-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C18H15N5O/c24-18(15-9-5-2-6-10-15)23-13-16-12-22(20-17(16)19-21-23)11-14-7-3-1-4-8-14/h1-10,12H,11,13H2

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 319 (11) [M+2H]+, 318 (48) [M+H]+, 307 (29), 292 (15), 290 (10), 289 (15), 155 (31), 154 (100), 152 (10), 139 (17), 138 (36), 137 (62), 136 (71), 124 (10), 120 (12), 107 (23), 105 (40), 97 (10), 95 (14), 91 (45), 90 (12), 89 (16).HRMS–FAB (m/z): [M+H]+ calcd for C18H16ON5, 318.1355; found, 318.1356.
DOI: 10.14272/wjoqjvslwfmjnk-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C18H15N5O/c24-18(15-9-5-2-6-10-15)23-13-16-12-22(20-17(16)19-21-23)11-14-7-3-1-4-8-14/h1-10,12H,11,13H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3119 (w), 3030 (w), 2924 (w), 1645 (m), 1598 (w), 1575 (w), 1531 (w), 1479 (m), 1453 (m), 1448 (m), 1408 (w), 1347 (vs), 1324 (m), 1307 (m), 1289 (m), 1213 (m), 1186 (w), 1174 (w), 1157 (m), 1061 (s), 1028 (w), 1001 (m), 950 (w), 912 (s), 870 (vs), 822 (w), 792 (m), 758 (w), 698 (vs), 635 (vs), 618 (m), 592 (s), 577 (s), 562 (m), 540 (m), 467 (w), 435 (w), 384 (w) cm–1.
DOI: 10.14272/wjoqjvslwfmjnk-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H15N5O/c24-18(15-9-5-2-6-10-15)23-13-16-12-22(20-17(16)19-21-23)11-14-7-3-1-4-8-14/h1-10,12H,11,13H2

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 131.6 (+, CH), 130.3 (+, CH, 2C), 129.2 (+, CH, 2C), 128.8 (+, CH), 128.2 (+, CH, 2C), 128.0 (+, CH, 2C), 126.0 (+, CH).
DOI: 10.14272/wjoqjvslwfmjnk-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H15N5O/c24-18(15-9-5-2-6-10-15)23-13-16-12-22(20-17(16)19-21-23)11-14-7-3-1-4-8-14/h1-10,12H,11,13H2

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 131.6 (+, CH), 130.3 (+, CH, 2C), 129.2 (+, CH, 2C), 128.8 (+, CH), 128.2 (+, CH, 2C), 128.0 (+, CH, 2C), 126.0 (+, CH), 57.2 (–, CH2), 39.6 (–, CH2).
DOI: 10.14272/wjoqjvslwfmjnk-uhfffaoysa-n.1
title: (6-benzyl-4,6-dihydro-3H-pyrazolo[3,4-d][1,2,3]triazin-3-yl)(phenyl)methanone
title: InChI=1S/C18H15N5O/c24-18(15-9-5-2-6-10-15)23-13-16-12-22(20-17(16)19-21-23)11-14-7-3-1-4-8-14/h1-10,12H,11,13H2

description: This dataset contains experimental data from a sample (InChI=1S/C18H15N5O/c24-18(15-9-5-2-6-10-15)23-13-16-12-22(20-17(16)19-21-23)11-14-7-3-1-4-8-14/h1-10,12H,11,13H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wsqpcvjpbsudnz-xtqsdgftsa-n.1
title: (E)-1-(3,5-difluorobenzyl)-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-21-17-14(8-20)10-24(22-17)9-13-5-15(18)7-16(19)6-13/h5-7,10-12H,9H2,1-4H3/b23-21+

description: This dataset contains experimental data from a sample (InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-21-17-14(8-20)10-24(22-17)9-13-5-15(18)7-16(19)6-13/h5-7,10-12H,9H2,1-4H3/b23-21+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) process electron ionisation mass spectrometry (EI-MS) infrared absorption spectroscopy (IR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wsqpcvjpbsudnz-xtqsdgftsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-21-17-14(8-20)10-24(22-17)9-13-5-15(18)7-16(19)6-13/h5-7,10-12H,9H2,1-4H3/b23-21+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 136.2 (+, CH), 111.7 (dd, J = 18.8 Hz, J = 7.3 Hz; +, CH, 2C), 104.1 (t, J = 25.2 Hz; +, CH), 55.7 (t, J = 2.3 Hz; –, CH2), 50.0 (+, CH), 46.7 (+, CH), 23.3 (+, CH3, 2C), 19.2 (+, CH3, 2C).
DOI: 10.14272/zfewcqzpkgqxcj-ghvjwsgmsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-22-17-14(8-20)9-21-24(17)10-13-5-15(18)7-16(19)6-13/h5-7,9,11-12H,10H2,1-4H3/b23-22+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.65 (s, 1H), 6.89–6.73 (m, 2H), 6.72–6.64 (m, 1H), 5.31 (s, 2H), 5.14 (hept, J = 6.8 Hz, 1H), 4.10 (hept, J = 6.6 Hz, 1H), 1.44 (d, J = 6.7 Hz, 6H), 1.25 (d, J = 6.8 Hz, 6H).
DOI: 10.14272/zfewcqzpkgqxcj-ghvjwsgmsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-22-17-14(8-20)9-21-24(17)10-13-5-15(18)7-16(19)6-13/h5-7,9,11-12H,10H2,1-4H3/b23-22+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 163.1 (dd, J = 249.4 Hz, J = 12.7 Hz, 2C), 154.9, 142.6 (+, CH), 140.2 (t, J = 9.1 Hz), 115.6, 110.8 (dd, J = 18.6 Hz, J = 7.0 Hz;+, CH, 2C), 103.4 (t, J = 25.2 Hz; +, CH), 79.4, 51.5 (+, CH), 51.3 (t, J = 2.3 Hz; –, CH2), 48.2 (+, CH), 23.1 (+, CH3, 2C), 18.8 (+, CH3, 2C).
DOI: 10.14272/wsqpcvjpbsudnz-xtqsdgftsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-21-17-14(8-20)10-24(22-17)9-13-5-15(18)7-16(19)6-13/h5-7,10-12H,9H2,1-4H3/b23-21+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.74 (s, 1H), 6.83–6.68 (m, 3H), 5.39 (hept, J = 6.8 Hz, 1H), 5.19 (s, 2H), 4.03 (hept, J = 6.5 Hz, 1H), 1.43 (d, J = 6.6 Hz, 6H), 1.23 (d, J = 6.8 Hz, 6H).
DOI: 10.14272/wsqpcvjpbsudnz-xtqsdgftsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-21-17-14(8-20)10-24(22-17)9-13-5-15(18)7-16(19)6-13/h5-7,10-12H,9H2,1-4H3/b23-21+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 163.3 (dd, J = 250.3 Hz, J = 12.6 Hz; 2C), 163.2, 138.9 (t, J = 9.0 Hz), 136.2 (+, CH), 115.0, 111.7 (dd, J = 18.8 Hz, J = 7.3 Hz; +, CH, 2C), 104.1 (t, J = 25.2 Hz; +, CH), 82.1, 55.7 (t, J = 2.3 Hz; –, CH2), 50.0 (+, CH), 46.7 (+, CH), 23.3 (+, CH3, 2C), 19.2 (+, CH3, 2C).
DOI: 10.14272/wsqpcvjpbsudnz-xtqsdgftsa-n/bfo0000015
title: process ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-21-17-14(8-20)10-24(22-17)9-13-5-15(18)7-16(19)6-13/h5-7,10-12H,9H2,1-4H3/b23-21+

description: dataset for process 19F NMR (376 MHz, CDCl3, ppm) δ = -108.33 (2F).
DOI: 10.14272/wsqpcvjpbsudnz-xtqsdgftsa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-21-17-14(8-20)10-24(22-17)9-13-5-15(18)7-16(19)6-13/h5-7,10-12H,9H2,1-4H3/b23-21+

description: dataset for electron ionisation mass spectrometry (EI-MS) EI (m/z, 70 eV, 80 °C): 346 (9) [M]+, 253 (24), 252 (16), 246 (11), 127 (100), 101 (11), 100 (12), 83 (11), 77 (10), 71 (13), 69 (24), 58 (27), 57 (29), 55 (15).HRMS (C17H20N6F2): calcd 346.1718, found 346.1716.
DOI: 10.14272/wsqpcvjpbsudnz-xtqsdgftsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-21-17-14(8-20)10-24(22-17)9-13-5-15(18)7-16(19)6-13/h5-7,10-12H,9H2,1-4H3/b23-21+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3125 (vw), 3098 (vw), 3055 (vw), 2989 (w), 2976 (w), 2962 (w), 2932 (w), 2873 (w), 2221 (s), 1625 (s), 1598 (m), 1540 (s), 1460 (s), 1439 (m), 1411 (vs), 1368 (vs), 1356 (vs), 1329 (w), 1317 (vs), 1262 (vs), 1230 (s), 1188 (w), 1156 (vs), 1143 (s), 1119 (vs), 1099 (s), 1031 (s), 1014 (s), 997 (s), 976 (w), 948 (w), 909 (w), 892 (w), 873 (m), 849 (vs), 839 (vs), 796 (s), 734 (s), 718 (vs), 690 (m), 654 (s), 633 (m), 612 (w), 601 (w), 582 (m), 562 (w), 535 (vs), 510 (m), 456 (w), 419 (w) cm–1.
DOI: 10.14272/wsqpcvjpbsudnz-xtqsdgftsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-21-17-14(8-20)10-24(22-17)9-13-5-15(18)7-16(19)6-13/h5-7,10-12H,9H2,1-4H3/b23-21+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 136.2 (+, CH), 111.7 (dd, J = 18.8 Hz, J = 7.3 Hz; +, CH, 2C), 104.1 (t, J = 25.2 Hz; +, CH), 50.0 (+, CH), 46.7 (+, CH).
DOI: 10.14272/zfewcqzpkgqxcj-ghvjwsgmsa-n/bfo0000015
title: process ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-22-17-14(8-20)9-21-24(17)10-13-5-15(18)7-16(19)6-13/h5-7,9,11-12H,10H2,1-4H3/b23-22+

description: dataset for process 19F NMR (376 MHz, CDCl3, ppm) δ = -109.1.
DOI: 10.14272/zfewcqzpkgqxcj-ghvjwsgmsa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-22-17-14(8-20)9-21-24(17)10-13-5-15(18)7-16(19)6-13/h5-7,9,11-12H,10H2,1-4H3/b23-22+

description: dataset for electron ionisation mass spectrometry (EI-MS) EI (m/z, 70 eV, 80 °C): 347 (10) [M+H]+, 346 (52) [M]+, 246 (29), 181 (19), 131 (29), 127 (51), 119 (10), 100 (33), 69 (100), 58 (22).HRMS (C17H20N6F2): calcd 346.1718, found 346.1716.
DOI: 10.14272/zfewcqzpkgqxcj-ghvjwsgmsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-22-17-14(8-20)9-21-24(17)10-13-5-15(18)7-16(19)6-13/h5-7,9,11-12H,10H2,1-4H3/b23-22+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3129 (vw), 3074 (vw), 3055 (vw), 2985 (w), 2948 (w), 2878 (vw), 2218 (s), 1822 (vw), 1737 (vw), 1711 (vw), 1660 (vw), 1625 (m), 1599 (s), 1536 (m), 1493 (w), 1466 (m), 1446 (m), 1424 (vs), 1392 (w), 1366 (vs), 1349 (vs), 1315 (s), 1293 (w), 1271 (s), 1242 (s), 1221 (vs), 1205 (s), 1174 (m), 1164 (m), 1136 (m), 1122 (vs), 1101 (vs), 1043 (w), 1028 (vs), 990 (s), 935 (s), 911 (m), 884 (w), 873 (m), 858 (vs), 847 (vs), 773 (s), 734 (w), 713 (s), 697 (m), 663 (m), 632 (s), 606 (m), 588 (w), 561 (m), 544 (m), 530 (m), 517 (m), 509 (m), 463 (w), 455 (w), 422 (w), 407 (w) cm–1.
DOI: 10.14272/zfewcqzpkgqxcj-ghvjwsgmsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-22-17-14(8-20)9-21-24(17)10-13-5-15(18)7-16(19)6-13/h5-7,9,11-12H,10H2,1-4H3/b23-22+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 142.6 (+, CH), 110.8 (dd, J = 18.6 Hz, J = 7.0 Hz;+, CH, 2C), 103.4 (t, J = 25.2 Hz; +, CH), 79.4, 51.5 (+, CH), 48.2 (+, CH).
DOI: 10.14272/zfewcqzpkgqxcj-ghvjwsgmsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-22-17-14(8-20)9-21-24(17)10-13-5-15(18)7-16(19)6-13/h5-7,9,11-12H,10H2,1-4H3/b23-22+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 142.6 (+, CH), 110.8 (dd, J = 18.6 Hz, J = 7.0 Hz;+, CH, 2C), 103.4 (t, J = 25.2 Hz; +, CH), 79.4, 51.5 (+, CH), 51.3 (t, J = 2.3 Hz; –, CH2), 48.2 (+, CH), 23.1 (+, CH3, 2C), 18.8 (+, CH3, 2C).
DOI: 10.14272/gzxdxorfzuuvgu-xutluupisa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C17H30N6O/c1-12(2)23(13(3)4)21-19-17-15(10-18-14(5)24)11-22(20-17)16-8-6-7-9-16/h11-13,16H,6-10H2,1-5H3,(H,18,24)/b21-19+

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 336 (20) [M+2H]+, 335 (100) [M+H]+, 334 (17) [M]+, 333 (17) [M-H]+, 276 (43), 235 (12), 234 (85), 100 (23), 97 (31), 96 (17), 95 (15), 85 (10).HRMS–FAB (m/z): [M+H]+ calcd for C17H31ON6, 355.2554; found, 335.2555.
DOI: 10.14272/gzxdxorfzuuvgu-xutluupisa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H30N6O/c1-12(2)23(13(3)4)21-19-17-15(10-18-14(5)24)11-22(20-17)16-8-6-7-9-16/h11-13,16H,6-10H2,1-5H3,(H,18,24)/b21-19+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.28 (s, 1H), 5.91 (t, J = 5.5 Hz, 1H), 5.49 (br.s, 1H), 4.50 (p, J = 7.4 Hz, 1H), 4.30 (d, J = 5.4 Hz, 2H), 3.97 (br.s, 1H), 2.16–1.96 (m, 4H), 1.91 (s, 3H), 1.88–1.77 (m, 2H), 1.71–1.58 (m, 2H), 1.32 (s, 6H), 1.19 (s, 6H).
DOI: 10.14272/gzxdxorfzuuvgu-xutluupisa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H30N6O/c1-12(2)23(13(3)4)21-19-17-15(10-18-14(5)24)11-22(20-17)16-8-6-7-9-16/h11-13,16H,6-10H2,1-5H3,(H,18,24)/b21-19+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 169.3, 157.7, 128.8 (+, CH), 106.2, 63.2 (+, CH), 48.0 (+, CH), 45.0 (+, CH), 34.4 (–, CH2), 32.8 (–, CH2, 2C), 24.1 (–, CH2, 2C), 23.7 (+, CH3, 2C), 23.6 (+, CH3), 19.5 (+, CH3, 2C).
DOI: 10.14272/gzxdxorfzuuvgu-xutluupisa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H30N6O/c1-12(2)23(13(3)4)21-19-17-15(10-18-14(5)24)11-22(20-17)16-8-6-7-9-16/h11-13,16H,6-10H2,1-5H3,(H,18,24)/b21-19+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 128.8 (+, CH), 63.2 (+, CH), 48.0 (+, CH), 45.0 (+, CH).
DOI: 10.14272/gzxdxorfzuuvgu-xutluupisa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H30N6O/c1-12(2)23(13(3)4)21-19-17-15(10-18-14(5)24)11-22(20-17)16-8-6-7-9-16/h11-13,16H,6-10H2,1-5H3,(H,18,24)/b21-19+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 128.8 (+, CH), 63.2 (+, CH), 48.0 (+, CH), 45.0 (+, CH), 34.4 (–, CH2), 32.8 (–, CH2, 2C), 24.1 (–, CH2, 2C), 23.7 (+, CH3, 2C), 23.6 (+, CH3), 19.5 (+, CH3, 2C).
DOI: 10.14272/gzxdxorfzuuvgu-xutluupisa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C17H30N6O/c1-12(2)23(13(3)4)21-19-17-15(10-18-14(5)24)11-22(20-17)16-8-6-7-9-16/h11-13,16H,6-10H2,1-5H3,(H,18,24)/b21-19+

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/gzxdxorfzuuvgu-xutluupisa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C17H30N6O/c1-12(2)23(13(3)4)21-19-17-15(10-18-14(5)24)11-22(20-17)16-8-6-7-9-16/h11-13,16H,6-10H2,1-5H3,(H,18,24)/b21-19+

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/gzxdxorfzuuvgu-xutluupisa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H30N6O/c1-12(2)23(13(3)4)21-19-17-15(10-18-14(5)24)11-22(20-17)16-8-6-7-9-16/h11-13,16H,6-10H2,1-5H3,(H,18,24)/b21-19+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3288 (w), 3274 (w), 3080 (vw), 3070 (vw), 2969 (m), 2938 (w), 2871 (w), 2230 (vw), 1650 (vs), 1543 (s), 1465 (m), 1421 (vs), 1402 (vs), 1363 (vs), 1340 (m), 1319 (w), 1239 (vs), 1224 (vs), 1152 (vs), 1128 (s), 1095 (m), 1033 (s), 1011 (w), 911 (w), 885 (vw), 847 (vw), 806 (w), 728 (m), 643 (w), 592 (w), 558 (m), 544 (w), 521 (m), 469 (w), 428 (vw), 397 (vw) cm–1.
DOI: 10.14272/gzxdxorfzuuvgu-xutluupisa-n.1
title: (E)-N-((1-cyclopentyl-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazol-4-yl)methyl)acetamide
title: InChI=1S/C17H30N6O/c1-12(2)23(13(3)4)21-19-17-15(10-18-14(5)24)11-22(20-17)16-8-6-7-9-16/h11-13,16H,6-10H2,1-5H3,(H,18,24)/b21-19+

description: This dataset contains experimental data from a sample (InChI=1S/C17H30N6O/c1-12(2)23(13(3)4)21-19-17-15(10-18-14(5)24)11-22(20-17)16-8-6-7-9-16/h11-13,16H,6-10H2,1-5H3,(H,18,24)/b21-19+). 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) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR)
DOI: 10.14272/cycaxlgfkdswns-byclxtjysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H30N6O/c1-18(2)30(19(3)4)28-26-23-22(15-25-24(31)21-13-9-6-10-14-21)17-29(27-23)16-20-11-7-5-8-12-20/h5-14,17-19H,15-16H2,1-4H3,(H,25,31)/b28-26+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.73–7.66 (m, 2H), 7.49–7.27 (m, 9H), 6.50 (br.t, J = 5.5 Hz, 1H), 5.42 (br.s, 1H), 5.21 (s, 2H), 4.53 (d, J = 5.3 Hz, 2H), 3.97 (br.s, 1H), 1.33–1.17 (m, 12H).
DOI: 10.14272/cycaxlgfkdswns-byclxtjysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C24H30N6O/c1-18(2)30(19(3)4)28-26-23-22(15-25-24(31)21-13-9-6-10-14-21)17-29(27-23)16-20-11-7-5-8-12-20/h5-14,17-19H,15-16H2,1-4H3,(H,25,31)/b28-26+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 167.2, 158.1, 136.4, 135.0, 131.4 (+, CH, 2C), 130.5 (+, CH), 128.9 (+, CH, 2C), 128.6 (+, CH, 2C), 128.2 (+, CH, 2C), 127.0 (+, CH, 2C), 107.5, 56.3 (–, CH2), 48.6 (+, CH), 45.5 (+, CH), 35.0 (–, CH2), 23.7 (+, CH3, 2C), 19.5 (+, CH3, 2C).
DOI: 10.14272/cycaxlgfkdswns-byclxtjysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C24H30N6O/c1-18(2)30(19(3)4)28-26-23-22(15-25-24(31)21-13-9-6-10-14-21)17-29(27-23)16-20-11-7-5-8-12-20/h5-14,17-19H,15-16H2,1-4H3,(H,25,31)/b28-26+

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 419 (27) [M+H]+, 318 (36) [M]+, 298 (22), 154 (12), 136 (12), 109 (11), 107 (14), 105 (75), 102 (16), 100 (10), 97 (12), 95 (23), 93 (16), 91 (100).HRMS–FAB (m/z): [M+H]+ calcd for C24H31ON6, 419.2559; found, 419.2559.
DOI: 10.14272/cycaxlgfkdswns-byclxtjysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C24H30N6O/c1-18(2)30(19(3)4)28-26-23-22(15-25-24(31)21-13-9-6-10-14-21)17-29(27-23)16-20-11-7-5-8-12-20/h5-14,17-19H,15-16H2,1-4H3,(H,25,31)/b28-26+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3312 (w), 3064 (w), 3031 (vw), 2972 (w), 2928 (w), 2868 (w), 1730 (vw), 1642 (s), 1602 (w), 1578 (w), 1530 (s), 1487 (m), 1465 (m), 1455 (s), 1417 (vs), 1404 (vs), 1380 (m), 1363 (s), 1346 (s), 1293 (m), 1244 (vs), 1224 (vs), 1150 (vs), 1128 (s), 1098 (m), 1075 (w), 1031 (s), 1010 (w), 1001 (w), 986 (w), 925 (w), 911 (w), 890 (vw), 850 (vw), 802 (w), 755 (w), 694 (vs), 647 (m), 605 (w), 569 (w), 557 (w), 537 (w), 527 (m), 458 (w), 418 (vw) cm–1.
DOI: 10.14272/cycaxlgfkdswns-byclxtjysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C24H30N6O/c1-18(2)30(19(3)4)28-26-23-22(15-25-24(31)21-13-9-6-10-14-21)17-29(27-23)16-20-11-7-5-8-12-20/h5-14,17-19H,15-16H2,1-4H3,(H,25,31)/b28-26+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 131.4 (+, CH, 2C), 130.5 (+, CH), 128.9 (+, CH, 2C), 128.6 (+, CH, 2C), 128.2 (+, CH, 2C), 127.0 (+, CH, 2C), 48.6 (+, CH), 45.5 (+, CH).
DOI: 10.14272/cycaxlgfkdswns-byclxtjysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C24H30N6O/c1-18(2)30(19(3)4)28-26-23-22(15-25-24(31)21-13-9-6-10-14-21)17-29(27-23)16-20-11-7-5-8-12-20/h5-14,17-19H,15-16H2,1-4H3,(H,25,31)/b28-26+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 131.4 (+, CH, 2C), 130.5 (+, CH), 128.9 (+, CH, 2C), 128.6 (+, CH, 2C), 128.2 (+, CH, 2C), 127.0 (+, CH, 2C), 56.3 (–, CH2), 48.6 (+, CH), 45.5 (+, CH), 35.0 (–, CH2), 23.7 (+, CH3, 2C), 19.5 (+, CH3, 2C).
DOI: 10.14272/cycaxlgfkdswns-byclxtjysa-n.1
title: (E)-N-((1-benzyl-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazol-4-yl)methyl)benzamide
title: InChI=1S/C24H30N6O/c1-18(2)30(19(3)4)28-26-23-22(15-25-24(31)21-13-9-6-10-14-21)17-29(27-23)16-20-11-7-5-8-12-20/h5-14,17-19H,15-16H2,1-4H3,(H,25,31)/b28-26+

description: This dataset contains experimental data from a sample (InChI=1S/C24H30N6O/c1-18(2)30(19(3)4)28-26-23-22(15-25-24(31)21-13-9-6-10-14-21)17-29(27-23)16-20-11-7-5-8-12-20/h5-14,17-19H,15-16H2,1-4H3,(H,25,31)/b28-26+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ztyvchqafnrurb-foclmdbbsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H20N6/c1-6-17-12(11(7-13)8-14-17)15-16-18(9(2)3)10(4)5/h8-10H,6H2,1-5H3/b16-15+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.61 (s, 1H), 5.18 (hept, J = 6.9 Hz, 1H), 4.23 (q, J = 7.3 Hz, 2H), 4.09 (hept, J = 6.6 Hz, 1H), 1.45 (d, J = 6.6 Hz, 6H), 1.41 (t, J = 7.3 Hz, 3H), 1.30 (d, J = 6.9 Hz, 6H).