cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/bbxjslxpczxilr-czizestlsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H28N6O3/c1-11(2)22(12(3)4)20-18-16-15(9-17-13(5)23)10-21(19-16)7-8-25-14(6)24/h10-12H,7-9H2,1-6H3,(H,17,23)/b20-18+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3284 (w), 3082 (vw), 2973 (w), 2932 (w), 2873 (vw), 1738 (s), 1652 (s), 1541 (m), 1419 (vs), 1364 (vs), 1227 (vs), 1153 (vs), 1128 (s), 1096 (m), 1034 (vs), 952 (w), 932 (m), 909 (m), 885 (w), 849 (w), 813 (m), 790 (m), 769 (w), 730 (m), 714 (m), 701 (m), 667 (m), 630 (m), 602 (s), 588 (s), 558 (s), 526 (s), 492 (m), 484 (m), 467 (s), 441 (m), 424 (m), 402 (m), 397 (m), 385 (m) cm–1.
DOI: 10.14272/bbxjslxpczxilr-czizestlsa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C16H28N6O3/c1-11(2)22(12(3)4)20-18-16-15(9-17-13(5)23)10-21(19-16)7-8-25-14(6)24/h10-12H,7-9H2,1-6H3,(H,17,23)/b20-18+

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/kprsiiawiwzxcg-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C10H13N5O3/c1-7(16)15-6-9-5-14(3-4-18-8(2)17)12-10(9)11-13-15/h5H,3-4,6H2,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/kprsiiawiwzxcg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C10H13N5O3/c1-7(16)15-6-9-5-14(3-4-18-8(2)17)12-10(9)11-13-15/h5H,3-4,6H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 174.2, 170.5, 147.4, 126.9 (+, CH), 99.5, 62.5 (–, CH2), 51.9 (–, CH2), 38.9 (–, CH2), 22.2 (+, CH3), 20.8 (+, CH3).
DOI: 10.14272/kprsiiawiwzxcg-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C10H13N5O3/c1-7(16)15-6-9-5-14(3-4-18-8(2)17)12-10(9)11-13-15/h5H,3-4,6H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 126.9 (+, CH), 62.5 (–, CH2), 51.9 (–, CH2), 38.9 (–, CH2), 22.2 (+, CH3), 20.8 (+, CH3).
DOI: 10.14272/kprsiiawiwzxcg-uhfffaoysa-n.1
title: 2-(3-acetyl-3,4-dihydro-6H-pyrazolo[3,4-d][1,2,3]triazin-6-yl)ethyl acetate
title: InChI=1S/C10H13N5O3/c1-7(16)15-6-9-5-14(3-4-18-8(2)17)12-10(9)11-13-15/h5H,3-4,6H2,1-2H3

description: This dataset contains experimental data from a sample (InChI=1S/C10H13N5O3/c1-7(16)15-6-9-5-14(3-4-18-8(2)17)12-10(9)11-13-15/h5H,3-4,6H2,1-2H3). 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) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR)
DOI: 10.14272/kprsiiawiwzxcg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C10H13N5O3/c1-7(16)15-6-9-5-14(3-4-18-8(2)17)12-10(9)11-13-15/h5H,3-4,6H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.25 (s, 1H), 4.86 (s, 2H), 4.45 (t, J = 5.2 Hz, 2H), 4.37 (t, J = 5.4 Hz, 2H), 2.55 (s, 3H), 2.03 (s, 3H).
DOI: 10.14272/kprsiiawiwzxcg-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C10H13N5O3/c1-7(16)15-6-9-5-14(3-4-18-8(2)17)12-10(9)11-13-15/h5H,3-4,6H2,1-2H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/kprsiiawiwzxcg-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C10H13N5O3/c1-7(16)15-6-9-5-14(3-4-18-8(2)17)12-10(9)11-13-15/h5H,3-4,6H2,1-2H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/kprsiiawiwzxcg-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C10H13N5O3/c1-7(16)15-6-9-5-14(3-4-18-8(2)17)12-10(9)11-13-15/h5H,3-4,6H2,1-2H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 253 (13) [M+2H]+, 252 (100) [M+H]+, 251 (5) [M]+, 155 (16), 154 (52), 138 (20), 137 (35), 136 (38), 107 (13), 89 (10).HRMS–FAB (m/z): [M+H]+ calcd for C10H14O3N5, 252.1091; found, 252.1093.
DOI: 10.14272/kprsiiawiwzxcg-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C10H13N5O3/c1-7(16)15-6-9-5-14(3-4-18-8(2)17)12-10(9)11-13-15/h5H,3-4,6H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3459 (vw), 3376 (vw), 3122 (w), 2992 (vw), 2968 (vw), 2953 (vw), 2925 (vw), 2887 (vw), 2851 (vw), 1871 (vw), 1745 (s), 1734 (vs), 1697 (vs), 1657 (w), 1589 (vw), 1574 (vw), 1476 (s), 1460 (w), 1436 (w), 1422 (w), 1409 (w), 1371 (vs), 1368 (vs), 1347 (w), 1327 (vs), 1313 (s), 1276 (w), 1254 (w), 1234 (vs), 1204 (s), 1188 (m), 1162 (m), 1128 (w), 1102 (vs), 1050 (s), 1038 (vs), 1013 (s), 996 (w), 972 (w), 956 (vs), 936 (s), 868 (vs), 827 (s), 738 (w), 725 (w), 659 (m), 635 (w), 611 (vs), 595 (m), 562 (vs), 524 (m), 500 (w), 480 (w), 462 (w), 425 (w), 409 (w), 397 (w), 381 (w) cm–1.
DOI: 10.14272/kprsiiawiwzxcg-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C10H13N5O3/c1-7(16)15-6-9-5-14(3-4-18-8(2)17)12-10(9)11-13-15/h5H,3-4,6H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 126.9 (+, CH).
DOI: 10.14272/smdrkvwnqxoqtq-shhoimcasa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H32N6O/c1-16(2)28(17(3)4)26-24-21-19(15-27(25-21)20-12-8-9-13-20)14-23-22(29)18-10-6-5-7-11-18/h5-7,10-11,15-17,20H,8-9,12-14H2,1-4H3,(H,23,29)/b26-24+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 167.1, 157.8, 135.0, 131.4 (+, CH), 129.1 (+, CH), 128.6 (+, CH, 2C), 127.0 (+, CH, 2C), 106.1, 63.2 (+, CH), 48.2 (+, CH), 45.1 (+, CH), 35.0 (–, CH2), 32.8 (–, CH2, 2C), 24.1 (–, CH2, 2C), 23.7 (+, CH3, 2C), 19.5 (+, CH3, 2C).
DOI: 10.14272/smdrkvwnqxoqtq-shhoimcasa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H32N6O/c1-16(2)28(17(3)4)26-24-21-19(15-27(25-21)20-12-8-9-13-20)14-23-22(29)18-10-6-5-7-11-18/h5-7,10-11,15-17,20H,8-9,12-14H2,1-4H3,(H,23,29)/b26-24+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 131.4 (+, CH), 129.1 (+, CH), 128.6 (+, CH, 2C), 127.0 (+, CH, 2C), 63.2 (+, CH), 48.2 (+, CH), 45.1 (+, CH), 35.0 (–, CH2), 32.8 (–, CH2, 2C), 24.1 (–, CH2, 2C), 23.7 (+, CH3, 2C), 19.5 (+, CH3, 2C).
DOI: 10.14272/smdrkvwnqxoqtq-shhoimcasa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C22H32N6O/c1-16(2)28(17(3)4)26-24-21-19(15-27(25-21)20-12-8-9-13-20)14-23-22(29)18-10-6-5-7-11-18/h5-7,10-11,15-17,20H,8-9,12-14H2,1-4H3,(H,23,29)/b26-24+

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/smdrkvwnqxoqtq-shhoimcasa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C22H32N6O/c1-16(2)28(17(3)4)26-24-21-19(15-27(25-21)20-12-8-9-13-20)14-23-22(29)18-10-6-5-7-11-18/h5-7,10-11,15-17,20H,8-9,12-14H2,1-4H3,(H,23,29)/b26-24+

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 397 (39) [M+H]+, 396 (13) [M]+, 395 (20) [M-H]+, 297 (20), 296 (100), 277 (11), 276 (59), 269 (14), 165 (14), 133 (74), 106 (10), 105 (93), 100 (12), 99 (11), 97 (54), 96 (14).HRMS–FAB (m/z): [M+H]+ calcd for C22H33ON6, 397.2710; found, 397.2710.
DOI: 10.14272/smdrkvwnqxoqtq-shhoimcasa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C22H32N6O/c1-16(2)28(17(3)4)26-24-21-19(15-27(25-21)20-12-8-9-13-20)14-23-22(29)18-10-6-5-7-11-18/h5-7,10-11,15-17,20H,8-9,12-14H2,1-4H3,(H,23,29)/b26-24+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3360 (w), 3061 (vw), 2973 (m), 2867 (w), 1738 (vw), 1656 (s), 1636 (s), 1599 (w), 1575 (w), 1560 (w), 1534 (vs), 1489 (s), 1463 (m), 1441 (s), 1421 (vs), 1398 (vs), 1361 (vs), 1341 (m), 1327 (m), 1299 (s), 1239 (vs), 1224 (vs), 1190 (w), 1179 (m), 1153 (vs), 1129 (vs), 1098 (m), 1078 (m), 1033 (s), 1011 (m), 1003 (m), 980 (w), 942 (w), 912 (m), 880 (w), 849 (w), 822 (w), 812 (w), 802 (w), 793 (w), 725 (vs), 696 (vs), 670 (w), 632 (m), 577 (w), 557 (m), 520 (s), 463 (w), 452 (w), 439 (w), 421 (w), 404 (w), 392 (w), 385 (w) cm–1.
DOI: 10.14272/smdrkvwnqxoqtq-shhoimcasa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C22H32N6O/c1-16(2)28(17(3)4)26-24-21-19(15-27(25-21)20-12-8-9-13-20)14-23-22(29)18-10-6-5-7-11-18/h5-7,10-11,15-17,20H,8-9,12-14H2,1-4H3,(H,23,29)/b26-24+

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/smdrkvwnqxoqtq-shhoimcasa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H32N6O/c1-16(2)28(17(3)4)26-24-21-19(15-27(25-21)20-12-8-9-13-20)14-23-22(29)18-10-6-5-7-11-18/h5-7,10-11,15-17,20H,8-9,12-14H2,1-4H3,(H,23,29)/b26-24+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.75–7.67 (m, 2H), 7.50–7.42 (m, 1H), 7.42–7.34 (m, 3H), 6.47 (br.t, J = 5.4 Hz, 1H), 5.51 (br.s, 1H), 4.60–4.46 (m, 3H), 3.95 (br.s, 1H), 2.18–2.00 (m, 4H), 1.92–1.79 (m, 2H), 1.73–1.60 (m, 2H), 1.27–1.14 (m, 12H). Impurities: residues of EtOAc at 4.12 ppm.
DOI: 10.14272/smdrkvwnqxoqtq-shhoimcasa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H32N6O/c1-16(2)28(17(3)4)26-24-21-19(15-27(25-21)20-12-8-9-13-20)14-23-22(29)18-10-6-5-7-11-18/h5-7,10-11,15-17,20H,8-9,12-14H2,1-4H3,(H,23,29)/b26-24+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 131.4 (+, CH), 129.1 (+, CH), 128.6 (+, CH, 2C), 127.0 (+, CH, 2C), 63.2 (+, CH), 48.2 (+, CH), 45.1 (+, CH).
DOI: 10.14272/smdrkvwnqxoqtq-shhoimcasa-n.1
title: (E)-N-((1-cyclopentyl-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazol-4-yl)methyl)benzamide
title: InChI=1S/C22H32N6O/c1-16(2)28(17(3)4)26-24-21-19(15-27(25-21)20-12-8-9-13-20)14-23-22(29)18-10-6-5-7-11-18/h5-7,10-11,15-17,20H,8-9,12-14H2,1-4H3,(H,23,29)/b26-24+

description: This dataset contains experimental data from a sample (InChI=1S/C22H32N6O/c1-16(2)28(17(3)4)26-24-21-19(15-27(25-21)20-12-8-9-13-20)14-23-22(29)18-10-6-5-7-11-18/h5-7,10-11,15-17,20H,8-9,12-14H2,1-4H3,(H,23,29)/b26-24+). 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/nqvqlxturkherm-wjtddfozsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H26F2N6O/c1-12(2)27(13(3)4)25-23-19-16(9-22-14(5)28)11-26(24-19)10-15-6-17(20)8-18(21)7-15/h6-8,11-13H,9-10H2,1-5H3,(H,22,28)/b25-23+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.30 (s, 1H), 6.80–6.65 (m, 3H), 5.91 (br.t, J = 5.6 Hz, 1H), 5.43 (br.s, 1H), 5.15 (s,2H), 4.34 (d, J = 5.5 Hz, 2H), 4.02 (br.s, 1H), 1.93 (s, 3H), 1.36 (d, J = 6.6 Hz, 6H), 1.22 (d, J = 6.8 Hz, 6H).
DOI: 10.14272/nqvqlxturkherm-wjtddfozsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H26F2N6O/c1-12(2)27(13(3)4)25-23-19-16(9-22-14(5)28)11-26(24-19)10-15-6-17(20)8-18(21)7-15/h6-8,11-13H,9-10H2,1-5H3,(H,22,28)/b25-23+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 169.5, 163.3 (2C; dd, J = 249.5 Hz, J = 12.6 Hz), 158.5, 140.6 (t, J = 8.9 Hz), 130.7 (+, CH), 110.6 (+, CH, 2C; dd, J = 18.6 Hz, J = 7.2 Hz), 108.2, 103.5 (+, CH; t, J = 25.3 Hz), 55.2 (–, CH2; t, J = 2.3 Hz), 48.4 (+, CH), 45.5 (+, CH), 34.3 (–, CH2), 23.8 (+, CH3, 2C), 23.6 (+, CH3), 19.5 (+, CH3, 2C).
DOI: 10.14272/nqvqlxturkherm-wjtddfozsa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C19H26F2N6O/c1-12(2)27(13(3)4)25-23-19-16(9-22-14(5)28)11-26(24-19)10-15-6-17(20)8-18(21)7-15/h6-8,11-13H,9-10H2,1-5H3,(H,22,28)/b25-23+

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (375 MHz, ppm) δ = -109.05.
DOI: 10.14272/nqvqlxturkherm-wjtddfozsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C19H26F2N6O/c1-12(2)27(13(3)4)25-23-19-16(9-22-14(5)28)11-26(24-19)10-15-6-17(20)8-18(21)7-15/h6-8,11-13H,9-10H2,1-5H3,(H,22,28)/b25-23+

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 394 (20) [M+2H]+, 393 (100) [M+H]+, 392 (14) [M]+, 375 (11), 334 (17), 292 (52), 154 (30), 138 (12), 137 (19), 136 (24), 127 (32), 100 (21).HRMS–FAB (m/z): [M+H]+ calcd for C19H27ON6F2, 393.2214; found, 393.2212.
DOI: 10.14272/nqvqlxturkherm-wjtddfozsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H26F2N6O/c1-12(2)27(13(3)4)25-23-19-16(9-22-14(5)28)11-26(24-19)10-15-6-17(20)8-18(21)7-15/h6-8,11-13H,9-10H2,1-5H3,(H,22,28)/b25-23+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3292, 3081, 2975, 2932, 2873, 2234, 1650, 1626, 1596, 1543, 1487, 1460, 1418, 1364, 1340, 1317, 1285, 1245, 1224, 1153, 1118, 1098, 1034, 1001, 973, 943, 911, 846, 807, 728, 670, 645, 594, 588, 558, 526, 510, 467, 418, 411 cm–1. IR (ATR, ṽ) = 3288 (w), 3081 (vw), 2975 (w), 2931 (w), 2870 (vw), 1650 (s), 1626 (vs), 1596 (s), 1543 (m), 1460 (s), 1418 (vs), 1364 (vs), 1340 (s), 1317 (s), 1245 (vs), 1224 (vs), 1153 (vs), 1118 (vs), 1098 (m), 1034 (m), 1001 (m), 846 (s), 728 (vs), 670 (m), 645 (w), 526 (m), 510 (m) cm–1.
DOI: 10.14272/nqvqlxturkherm-wjtddfozsa-n.1
title: (E)-N-((1-(3,5-difluorobenzyl)-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazol-4-yl)methyl)acetamide
title: InChI=1S/C19H26F2N6O/c1-12(2)27(13(3)4)25-23-19-16(9-22-14(5)28)11-26(24-19)10-15-6-17(20)8-18(21)7-15/h6-8,11-13H,9-10H2,1-5H3,(H,22,28)/b25-23+

description: This dataset contains experimental data from a sample (InChI=1S/C19H26F2N6O/c1-12(2)27(13(3)4)25-23-19-16(9-22-14(5)28)11-26(24-19)10-15-6-17(20)8-18(21)7-15/h6-8,11-13H,9-10H2,1-5H3,(H,22,28)/b25-23+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 19F nuclear magnetic resonance spectroscopy (19F 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/nqvqlxturkherm-wjtddfozsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H26F2N6O/c1-12(2)27(13(3)4)25-23-19-16(9-22-14(5)28)11-26(24-19)10-15-6-17(20)8-18(21)7-15/h6-8,11-13H,9-10H2,1-5H3,(H,22,28)/b25-23+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 130.7 (+, CH), 110.6 (+, CH, 2C; dd, J = 18.6 Hz, J = 7.2 Hz), 103.5 (+, CH; t, J = 25.3 Hz), 48.4 (+, CH), 45.5 (+, CH).
DOI: 10.14272/nqvqlxturkherm-wjtddfozsa-n/chmo0000596.2
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H26F2N6O/c1-12(2)27(13(3)4)25-23-19-16(9-22-14(5)28)11-26(24-19)10-15-6-17(20)8-18(21)7-15/h6-8,11-13H,9-10H2,1-5H3,(H,22,28)/b25-23+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 130.7 (+, CH), 110.6 (+, CH, 2C; dd, J = 18.6 Hz, J = 7.2 Hz), 103.5 (+, CH; t, J = 25.3 Hz), 55.2 (–, CH2; t, J = 2.3 Hz), 48.4 (+, CH), 45.5 (+, CH), 34.3 (–, CH2), 23.8 (+, CH3, 2C), 23.6 (+, CH3), 19.5 (+, CH3, 2C).
DOI: 10.14272/cycaxlgfkdswns-byclxtjysa-n/chmo0000593.1
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 = 7.75–7.63 (m, 2H), 7.49–7.40 (m, 1H), 7.41–7.22 (m, 8H), 6.51 (br.t, J = 5.4 Hz, 1H), 5.41 (br.s, 1H), 5.19 (s, 2H), 4.53 (d, J = 5.3 Hz, 2H), 3.96 (br.s, 1H), 1.27 (br.s, 6H), 1.21 (br.s, 6H).
DOI: 10.14272/cycaxlgfkdswns-byclxtjysa-n/chmo0000595.1
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 = 167.1, 158.1, 136.4, 134.9, 131.4 (+, CH), 130.4 (+, CH), 128.8 (+, CH, 2C), 128.5 (+, CH, 2C), 128.1 (+, CH, 3C), 126.9 (+, CH, 2C), 107.5, 56.2 (–, CH2), 48.5 (+, CH), 45.4 (+, CH), 35.0 (–, CH2), 23.6 (+, CH3, 2C), 19.4 (+, CH3, 2C).
DOI: 10.14272/cycaxlgfkdswns-byclxtjysa-n.2
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) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cycaxlgfkdswns-byclxtjysa-n/chmo0000596.2
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), 130.4 (+, CH), 128.8 (+, CH, 2C), 128.5 (+, CH, 2C), 128.1 (+, CH, 3C), 126.9 (+, CH, 2C), 48.5 (+, CH), 45.4 (+, CH).
DOI: 10.14272/cycaxlgfkdswns-byclxtjysa-n/chmo0000596.3
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), 130.4 (+, CH), 128.8 (+, CH, 2C), 128.5 (+, CH, 2C), 128.1 (+, CH, 3C), 126.9 (+, CH, 2C), 56.2 (–, CH2), 48.5 (+, CH), 45.4 (+, CH), 35.0 (–, CH2), 23.6 (+, CH3, 2C), 19.4 (+, CH3, 2C).
DOI: 10.14272/cycaxlgfkdswns-byclxtjysa-n/chmo0000596.4
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), 130.4 (+, CH), 128.8 (+, CH, 2C), 128.5 (+, CH, 2C), 128.1 (+, CH, 3C), 126.9 (+, CH, 2C), 56.2 (–, CH2), 48.5 (+, CH), 45.4 (+, CH), 35.0 (–, CH2), 23.6 (+, CH3, 2C), 19.4 (+, CH3, 2C).
DOI: 10.14272/rzsndujluyxxqt-czizestlsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H30N6O/c1-11(2)9-21-10-15(8-17-14(7)23)16(19-21)18-20-22(12(3)4)13(5)6/h10-13H,8-9H2,1-7H3,(H,17,23)/b20-18+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.20 (s, 1H), 5.92 (s, 1H), 5.43 (br.s, 1H), 4.30 (d, J = 5.4 Hz, 2H), 3.98 (br.s, 1H), 3.75 (d, J = 7.3 Hz, 2H), 2.22 (hept, J = 6.8 Hz, 1H), 1.90 (s, 3H), 1.32 (br.s, 6H), 1.19 (br.s, 6H), 0.88 (d, J = 6.7 Hz, 6H).
DOI: 10.14272/rzsndujluyxxqt-czizestlsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H30N6O/c1-11(2)9-21-10-15(8-17-14(7)23)16(19-21)18-20-22(12(3)4)13(5)6/h10-13H,8-9H2,1-7H3,(H,17,23)/b20-18+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 169.3, 157.8, 130.7 (+, CH), 106.3, 59.9 (-, CH2), 48.1 (+, CH), 45.2 (+, CH), 34.3 (-, CH2), 29.4 (+, CH), 23.7 (+, 2C, CH3), 23.6 (+, 2C, CH3), 20.1 (+, CH3), 19.4 (+, 2C, CH3).
DOI: 10.14272/rzsndujluyxxqt-czizestlsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C16H30N6O/c1-11(2)9-21-10-15(8-17-14(7)23)16(19-21)18-20-22(12(3)4)13(5)6/h10-13H,8-9H2,1-7H3,(H,17,23)/b20-18+

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 324 (11) [M+2H]+, 323 (58) [M+H]+, 322 (7) [M]+, 321 (13) [M-H]+, 265 (11), 264 (65), 223 (13), 222 (100), 178 (14), 153 (19), 152 (11), 109 (14), 100 (21), 99 (10), 97 (21), 96 (15), 95 (20), 93 (13). HRMS–FAB (m/z): [M+H]+ calcd for C16H31ON6, 323.2559; found, 323.2561.
DOI: 10.14272/qfpqagcptokobm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H15N5O/c1-8(17)15-6-9-7-16(10-4-2-3-5-10)13-11(9)12-14-15/h7,10H,2-6H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.23 (s, 1H), 4.84 (s, 2H), 4.63 (p, J = 7.0 Hz, 1H), 2.54 (s, 3H), 2.22–2.10 (m, 2H), 2.09–1.97 (m, 2H), 1.97–1.80 (m, 2H), 1.77–1.63 (m, 2H).
DOI: 10.14272/qfpqagcptokobm-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C11H15N5O/c1-8(17)15-6-9-7-16(10-4-2-3-5-10)13-11(9)12-14-15/h7,10H,2-6H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 174.2, 146.8, 124.8 (+, CH), 98.8, 64.2 (+, CH), 39.0 (–, CH2), 33.2 (–, CH2, 2C), 24.3 (–, CH2, 2C), 22.3 (+, CH3).
DOI: 10.14272/qfpqagcptokobm-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C11H15N5O/c1-8(17)15-6-9-7-16(10-4-2-3-5-10)13-11(9)12-14-15/h7,10H,2-6H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 124.8 (+, CH), 64.2 (+, CH).
DOI: 10.14272/qfpqagcptokobm-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C11H15N5O/c1-8(17)15-6-9-7-16(10-4-2-3-5-10)13-11(9)12-14-15/h7,10H,2-6H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 124.8 (+, CH), 64.2 (+, CH), 39.0 (–, CH2), 33.2 (–, CH2, 2C), 24.3 (–, CH2, 2C), 22.3 (+, CH3).