cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/nfqaofxqavijou-fmqucbeesa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H30N6O/c1-11(2)10-21-16(15(9-18-21)8-17-14(7)23)19-20-22(12(3)4)13(5)6/h9,11-13H,8,10H2,1-7H3,(H,17,23)/b20-19+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3272 (w), 3078 (vw), 2969 (m), 2931 (w), 2871 (w), 1649 (s), 1541 (s), 1466 (s), 1409 (vs), 1381 (s), 1363 (vs), 1313 (m), 1259 (s), 1239 (vs), 1222 (vs), 1159 (vs), 1119 (s), 1096 (s), 1021 (vs), 945 (m), 925 (m), 911 (m), 891 (m), 846 (m), 820 (w), 789 (m), 731 (m), 694 (m), 670 (m), 647 (m), 588 (m), 557 (s), 534 (m), 469 (m), 452 (w), 426 (m), 394 (w), 387 (w) cm–1.
DOI: 10.14272/nfqaofxqavijou-fmqucbeesa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H30N6O/c1-11(2)10-21-16(15(9-18-21)8-17-14(7)23)19-20-22(12(3)4)13(5)6/h9,11-13H,8,10H2,1-7H3,(H,17,23)/b20-19+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 138.7 (+, CH), 55.8 (–, CH2), 49.7 (+, CH), 46.9 (+, CH), 35.0 (–, CH2), 29.7 (+, CH), 23.6 (+, CH3), 23.5 (+, CH3, 2C), 20.3 (+, CH3, 2C), 19.2 (+, CH3, 2C).
DOI: 10.14272/nfqaofxqavijou-fmqucbeesa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H30N6O/c1-11(2)10-21-16(15(9-18-21)8-17-14(7)23)19-20-22(12(3)4)13(5)6/h9,11-13H,8,10H2,1-7H3,(H,17,23)/b20-19+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.35 (s, 1H), 5.68 (br.s, 1H), 5.18–4.99 (m, 1H), 4.33 (d, J = 5.0 Hz, 2H), 4.07–4.03 (m, 1H), 4.01 (d, J = 7.3 Hz, 2H), 2.22 (sept, J = 6.9 Hz, 1H), 1.95 (s, 3H), 1.35 (br.d, J = 6.6 Hz, 6H), 1.27 (br.d, J = 6.8 Hz, 6H), 0.90 (d, J = 6.7 Hz, 6H).
DOI: 10.14272/mprwsiylautzrj-ghvjwsgmsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H28N6O/c1-14(2)25(15(3)4)23-22-19-18(11-20-16(5)26)12-21-24(19)13-17-9-7-6-8-10-17/h6-10,12,14-15H,11,13H2,1-5H3,(H,20,26)/b23-22+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 130.2 (+, CH), 128.8 (+, CH, 2C), 128.1 (+, CH), 128.1 (+, CH, 2C), 107.5, 56.2 (–, CH2), 48.3 (+, CH3), 45.3 (+, CH3), 34.4 (–, CH2), 23.6 (+, CH3, 2C), 23.5 (+, CH3), 19.4 (+, CH3, 2C).
DOI: 10.14272/mprwsiylautzrj-ghvjwsgmsa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C19H28N6O/c1-14(2)25(15(3)4)23-22-19-18(11-20-16(5)26)12-21-24(19)13-17-9-7-6-8-10-17/h6-10,12,14-15H,11,13H2,1-5H3,(H,20,26)/b23-22+

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/mprwsiylautzrj-ghvjwsgmsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C19H28N6O/c1-14(2)25(15(3)4)23-22-19-18(11-20-16(5)26)12-21-24(19)13-17-9-7-6-8-10-17/h6-10,12,14-15H,11,13H2,1-5H3,(H,20,26)/b23-22+

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 358 (22) [M+2H]+, 357 (100) [M+H]+, 356 (21) [M]+, 355 (13) [M-H]+, 298 (31), 257 (12), 256 (79), 100 (13), 91 (60). HRMS–FAB (m/z): [M+H]+ calcd for C19H29ON6, 357.2403; found, 357.2402. Data obtained from another reaction with the same product (NiW-c1294)
DOI: 10.14272/mprwsiylautzrj-ghvjwsgmsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H28N6O/c1-14(2)25(15(3)4)23-22-19-18(11-20-16(5)26)12-21-24(19)13-17-9-7-6-8-10-17/h6-10,12,14-15H,11,13H2,1-5H3,(H,20,26)/b23-22+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 169.4, 157.9, 136.3, 130.2 (+, CH), 128.8 (+, CH, 2C), 128.1 (+, CH), 128.1 (+, CH, 2C), 107.5, 56.2 (–, CH2), 48.3 (+, CH3), 45.3 (+, CH3), 34.4 (–, CH2), 23.6 (+, CH3, 2C), 23.5 (+, CH3), 19.4 (+, CH3, 2C).
DOI: 10.14272/mprwsiylautzrj-ghvjwsgmsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C19H28N6O/c1-14(2)25(15(3)4)23-22-19-18(11-20-16(5)26)12-21-24(19)13-17-9-7-6-8-10-17/h6-10,12,14-15H,11,13H2,1-5H3,(H,20,26)/b23-22+

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/mprwsiylautzrj-ghvjwsgmsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H28N6O/c1-14(2)25(15(3)4)23-22-19-18(11-20-16(5)26)12-21-24(19)13-17-9-7-6-8-10-17/h6-10,12,14-15H,11,13H2,1-5H3,(H,20,26)/b23-22+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 130.2 (+, CH), 128.8 (+, CH, 2C), 128.1 (+, CH), 128.1 (+, CH, 2C).
DOI: 10.14272/mprwsiylautzrj-ghvjwsgmsa-n.1
title: (E)-N-((1-benzyl-5-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazol-4-yl)methyl)acetamide
title: InChI=1S/C19H28N6O/c1-14(2)25(15(3)4)23-22-19-18(11-20-16(5)26)12-21-24(19)13-17-9-7-6-8-10-17/h6-10,12,14-15H,11,13H2,1-5H3,(H,20,26)/b23-22+

description: This dataset contains experimental data from a sample (InChI=1S/C19H28N6O/c1-14(2)25(15(3)4)23-22-19-18(11-20-16(5)26)12-21-24(19)13-17-9-7-6-8-10-17/h6-10,12,14-15H,11,13H2,1-5H3,(H,20,26)/b23-22+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR)
DOI: 10.14272/mprwsiylautzrj-ghvjwsgmsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H28N6O/c1-14(2)25(15(3)4)23-22-19-18(11-20-16(5)26)12-21-24(19)13-17-9-7-6-8-10-17/h6-10,12,14-15H,11,13H2,1-5H3,(H,20,26)/b23-22+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.33–7.23 (m, 5H), 7.20 (s, 1H), 5.96 (t, J = 5.4 Hz, 1H), 5.40 (s, 1H), 5.16 (s, 2H), 4.29 (d, J = 5.3 Hz, 2H), 3.99 (s, 1H), 1.89 (s, 3H), 1.32 (s, 6H), 1.20 (s, 6H). Impurities: the spectrum contains residues of ethyl acetate.
DOI: 10.14272/mprwsiylautzrj-ghvjwsgmsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H28N6O/c1-14(2)25(15(3)4)23-22-19-18(11-20-16(5)26)12-21-24(19)13-17-9-7-6-8-10-17/h6-10,12,14-15H,11,13H2,1-5H3,(H,20,26)/b23-22+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3285 (w), 3080 (vw), 3065 (vw), 3033 (vw), 2973 (w), 2931 (w), 2871 (vw), 2228 (vw), 1650 (s), 1543 (m), 1497 (w), 1465 (m), 1455 (s), 1419 (vs), 1402 (vs), 1364 (vs), 1341 (s), 1244 (vs), 1224 (vs), 1150 (vs), 1128 (s), 1096 (m), 1033 (s), 1011 (m), 969 (w), 909 (m), 851 (w), 841 (w), 813 (w), 727 (vs), 704 (vs), 643 (m), 630 (w), 591 (m), 557 (m), 526 (m), 466 (m), 458 (m), 421 (w), 411 (w), 402 (w), 390 (w) cm–1.
DOI: 10.14272/kqbxwzpqdcvags-qurgraslsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C18H28N6/c1-13(2)24(14(3)4)22-21-18-17(10-19)11-20-23(18)12-16-8-6-15(5)7-9-16/h6-9,11,13-14H,10,12,19H2,1-5H3/b22-21+

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 329 (10) [M+H]+, 328 (4) [M]+, 313 (19), 312 (91), 228 (25), 105 (100).
DOI: 10.14272/kqbxwzpqdcvags-qurgraslsa-n.1
title: (E)-(5-(3,3-diisopropyltriaz-1-en-1-yl)-1-(4-methylbenzyl)-1H-pyrazol-4-yl)methanamine
title: InChI=1S/C18H28N6/c1-13(2)24(14(3)4)22-21-18-17(10-19)11-20-23(18)12-16-8-6-15(5)7-9-16/h6-9,11,13-14H,10,12,19H2,1-5H3/b22-21+

description: This dataset contains experimental data from a sample (InChI=1S/C18H28N6/c1-13(2)24(14(3)4)22-21-18-17(10-19)11-20-23(18)12-16-8-6-15(5)7-9-16/h6-9,11,13-14H,10,12,19H2,1-5H3/b22-21+). The datasets from the following experiments are available: 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) fast-atom bombardment mass spectrometry (FABMS) high resolution fast-atom bombardment mass spectrometry (HRFABMS) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kqbxwzpqdcvags-qurgraslsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C18H28N6/c1-13(2)24(14(3)4)22-21-18-17(10-19)11-20-23(18)12-16-8-6-15(5)7-9-16/h6-9,11,13-14H,10,12,19H2,1-5H3/b22-21+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3347, 2972, 2928, 2867, 1632, 1558, 1516, 1465, 1421, 1402, 1380, 1363, 1237, 1180, 1150, 1126, 1098, 1033, 1009, 925, 908, 878, 824, 816, 792, 752, 738, 720, 697, 662, 639, 605, 589, 558, 523, 475, 428, 414, 402, 381 cm–1. IR (ATR, ṽ) = 2972 (m), 2928 (m), 2867 (w), 1558 (w), 1516 (w), 1465 (m), 1421 (vs), 1402 (vs), 1380 (m), 1363 (vs), 1237 (vs), 1180 (m), 1150 (vs), 1126 (s), 1098 (m), 1033 (s), 1009 (m), 925 (w), 908 (w), 878 (w), 824 (m), 816 (m), 792 (m), 752 (m), 738 (m), 720 (w), 558 (w), 523 (w), 475 (w) cm–1.
DOI: 10.14272/kqbxwzpqdcvags-qurgraslsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H28N6/c1-13(2)24(14(3)4)22-21-18-17(10-19)11-20-23(18)12-16-8-6-15(5)7-9-16/h6-9,11,13-14H,10,12,19H2,1-5H3/b22-21+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 157.6, 137.8, 133.6, 129.5 (+, CH, 2C), 128.7 (+, CH), 128.2 (+, CH, 2C), 113.4, 55.9 (-, CH2), 48.4 (+, CH), 45.1 (+, CH), 37.2 (-, CH2), 23.7 (+, CH3, 2C), 21.2 (+, CH3), 19.5 (+, CH3, 2C).
DOI: 10.14272/kqbxwzpqdcvags-qurgraslsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H28N6/c1-13(2)24(14(3)4)22-21-18-17(10-19)11-20-23(18)12-16-8-6-15(5)7-9-16/h6-9,11,13-14H,10,12,19H2,1-5H3/b22-21+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kqbxwzpqdcvags-qurgraslsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H28N6/c1-13(2)24(14(3)4)22-21-18-17(10-19)11-20-23(18)12-16-8-6-15(5)7-9-16/h6-9,11,13-14H,10,12,19H2,1-5H3/b22-21+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kqbxwzpqdcvags-qurgraslsa-n/chmo0000726
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ()
title: InChI=1S/C18H28N6/c1-13(2)24(14(3)4)22-21-18-17(10-19)11-20-23(18)12-16-8-6-15(5)7-9-16/h6-9,11,13-14H,10,12,19H2,1-5H3/b22-21+

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS–FAB (m/z): [M+H]+ calcd for C18H29N6, 329.2454; found, 329.2453.
DOI: 10.14272/sgmnzuylcbpnee-islyrvaysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H28N6/c1-10(2)9-19-14(13(7-15)8-16-19)17-18-20(11(3)4)12(5)6/h8,10-12H,7,9,15H2,1-6H3/b18-17+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 146.9, 137.7 (+, CH), 109.9, 55.7 (–, CH2), 49.5 (+, CH), 46.6 (+, CH), 37.4 (–, CH2), 29.7 (+, CH), 23.6 (+, CH3, 2C), 20.3 (+, CH3, 2C), 19.2 (+, CH3, 2C). Impurities: the spectrum contains impurities at 30.3 ppm.
DOI: 10.14272/sgmnzuylcbpnee-islyrvaysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C14H28N6/c1-10(2)9-19-14(13(7-15)8-16-19)17-18-20(11(3)4)12(5)6/h8,10-12H,7,9,15H2,1-6H3/b18-17+

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 282 (13) [M+2H]+, 281 (69) [M+H]+, 280 (6) [M]+, 265 (17), 264 (100), 115 (13), 109 (18), 107 (13), 105 (11), 97 (20), 96 (17), 95 (32), 93 (17), 91 (21).HRMS–FAB (m/z): [M+H]+ calcd for C14H29N6, 281.2454; found, 281.2453.
DOI: 10.14272/sgmnzuylcbpnee-islyrvaysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H28N6/c1-10(2)9-19-14(13(7-15)8-16-19)17-18-20(11(3)4)12(5)6/h8,10-12H,7,9,15H2,1-6H3/b18-17+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3370 (vw), 2966 (m), 2931 (m), 2870 (w), 1632 (w), 1585 (w), 1550 (w), 1465 (s), 1411 (vs), 1363 (vs), 1315 (m), 1298 (m), 1259 (s), 1238 (vs), 1225 (vs), 1159 (vs), 1125 (s), 1096 (s), 1060 (m), 1018 (vs), 945 (m), 924 (m), 907 (s), 892 (s), 877 (s), 846 (s), 820 (m), 785 (m), 735 (m), 717 (m), 694 (m), 656 (m), 588 (m), 558 (s), 527 (m), 486 (m), 455 (m), 439 (m), 426 (m), 398 (m), 385 (m) cm–1.
DOI: 10.14272/sgmnzuylcbpnee-islyrvaysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H28N6/c1-10(2)9-19-14(13(7-15)8-16-19)17-18-20(11(3)4)12(5)6/h8,10-12H,7,9,15H2,1-6H3/b18-17+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 137.7 (+, CH), 49.5 (+, CH), 46.6 (+, CH), 29.7 (+, CH).
DOI: 10.14272/sgmnzuylcbpnee-islyrvaysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H28N6/c1-10(2)9-19-14(13(7-15)8-16-19)17-18-20(11(3)4)12(5)6/h8,10-12H,7,9,15H2,1-6H3/b18-17+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 137.7 (+, CH), 55.7 (–, CH2), 49.5 (+, CH), 46.6 (+, CH), 37.4 (–, CH2), 29.7 (+, CH), 23.6 (+, CH3, 2C), 20.3 (+, CH3, 2C), 19.2 (+, CH3, 2C).
DOI: 10.14272/sgmnzuylcbpnee-islyrvaysa-n.1
title: (E)-(5-(3,3-diisopropyltriaz-1-en-1-yl)-1-isobutyl-1H-pyrazol-4-yl)methanamine
title: InChI=1S/C14H28N6/c1-10(2)9-19-14(13(7-15)8-16-19)17-18-20(11(3)4)12(5)6/h8,10-12H,7,9,15H2,1-6H3/b18-17+

description: This dataset contains experimental data from a sample (InChI=1S/C14H28N6/c1-10(2)9-19-14(13(7-15)8-16-19)17-18-20(11(3)4)12(5)6/h8,10-12H,7,9,15H2,1-6H3/b18-17+). 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/sgmnzuylcbpnee-islyrvaysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H28N6/c1-10(2)9-19-14(13(7-15)8-16-19)17-18-20(11(3)4)12(5)6/h8,10-12H,7,9,15H2,1-6H3/b18-17+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.30 (s, 1H), 5.08 (br.s, 1H), 4.11–3.91 (m, 3H), 3.70 (s, 2H), 2.20 (hept, J = 6.7 Hz, 1H), 1.64 (br.s, 2H), 1.35 (br.s, 6H), 1.26 (br.s, 6H), 0.88 (d, J = 6.7 Hz, 6H).
DOI: 10.14272/jujuweblnyjzjo-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H17N5O/c22-16(12-6-2-1-3-7-12)21-11-13-10-20(14-8-4-5-9-14)18-15(13)17-19-21/h1-3,6-7,10,14H,4-5,8-9,11H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.75–7.73 (m, 0H), 7.75–7.73 (m, 2H), 7.53–7.48 (m, 1H), 7.45–7.41 (m, 2H), 7.29 (s, 1H), 5.03 (s, 2H), 4.67 (t, J = 7.1 Hz, 1H), 2.22–2.15 (m, 2H), 2.11–2.03 (m, 2H), 1.94–1.86 (m, 2H), 1.77–1.70 (m, 2H).
DOI: 10.14272/jujuweblnyjzjo-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C16H17N5O/c22-16(12-6-2-1-3-7-12)21-11-13-10-20(14-8-4-5-9-14)18-15(13)17-19-21/h1-3,6-7,10,14H,4-5,8-9,11H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/jujuweblnyjzjo-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C16H17N5O/c22-16(12-6-2-1-3-7-12)21-11-13-10-20(14-8-4-5-9-14)18-15(13)17-19-21/h1-3,6-7,10,14H,4-5,8-9,11H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/jujuweblnyjzjo-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H17N5O/c22-16(12-6-2-1-3-7-12)21-11-13-10-20(14-8-4-5-9-14)18-15(13)17-19-21/h1-3,6-7,10,14H,4-5,8-9,11H2

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, DEPT135, Chloroform-d [77.0 ppm], ppm) δ = 131.4, (+) 130.2 (+), 127.9 (+), 124.6 (+), 64.1 (+), 39.5 (–), 33.2 (–), 24.2 (–).
DOI: 10.14272/jujuweblnyjzjo-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C16H17N5O/c22-16(12-6-2-1-3-7-12)21-11-13-10-20(14-8-4-5-9-14)18-15(13)17-19-21/h1-3,6-7,10,14H,4-5,8-9,11H2

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/jujuweblnyjzjo-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H17N5O/c22-16(12-6-2-1-3-7-12)21-11-13-10-20(14-8-4-5-9-14)18-15(13)17-19-21/h1-3,6-7,10,14H,4-5,8-9,11H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 172.5, 146.9, 133.8, 131.4, 130.2 (2C), 127.9 (2C), 124.6, 99.2, 64.1, 39.5, 33.2 (2C), 24.2 (2C).
DOI: 10.14272/jujuweblnyjzjo-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H17N5O/c22-16(12-6-2-1-3-7-12)21-11-13-10-20(14-8-4-5-9-14)18-15(13)17-19-21/h1-3,6-7,10,14H,4-5,8-9,11H2

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, DEPT90, Chloroform-d [77.0 ppm], ppm) δ = 131.4, 130.2, 127.9, 124.6, 64.1.
DOI: 10.14272/jujuweblnyjzjo-uhfffaoysa-n.1
title: (6-cyclopentyl-4,6-dihydro-3H-pyrazolo[3,4-d][1,2,3]triazin-3-yl)(phenyl)methanone
title: InChI=1S/C16H17N5O/c22-16(12-6-2-1-3-7-12)21-11-13-10-20(14-8-4-5-9-14)18-15(13)17-19-21/h1-3,6-7,10,14H,4-5,8-9,11H2

description: This dataset contains experimental data from a sample (InChI=1S/C16H17N5O/c22-16(12-6-2-1-3-7-12)21-11-13-10-20(14-8-4-5-9-14)18-15(13)17-19-21/h1-3,6-7,10,14H,4-5,8-9,11H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS) 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)
DOI: 10.14272/jujuweblnyjzjo-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H17N5O/c22-16(12-6-2-1-3-7-12)21-11-13-10-20(14-8-4-5-9-14)18-15(13)17-19-21/h1-3,6-7,10,14H,4-5,8-9,11H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3114 (w), 2953 (w), 2876 (w), 1677 (s), 1663 (vs), 1448 (m), 1341 (vs), 1315 (s), 1207 (m), 1068 (vs), 904 (s), 871 (vs), 826 (vs), 783 (m), 714 (vs), 700 (vs), 693 (vs), 636 (s), 601 (vs), 561 (m) cm–1.
DOI: 10.14272/jujuweblnyjzjo-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H17N5O/c22-16(12-6-2-1-3-7-12)21-11-13-10-20(14-8-4-5-9-14)18-15(13)17-19-21/h1-3,6-7,10,14H,4-5,8-9,11H2

description: dataset for mass spectrometry (MS) MS (EI, 70 eV), m/z (%): 296 (61), 270 (67), 154 (62), 149 (33), 137 (43), 136 (58), 105 (100), 95 (38).
DOI: 10.14272/keqoqohnhbugfw-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H21N5O/c1-12(2)8-16(23)22-11-15-10-21(19-17(15)18-20-22)9-14-6-4-13(3)5-7-14/h4-7,10,12H,8-9,11H2,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100MHz, CDCl3, ppm) δ = 129.9 (+, CH, 2C), 128.3 (+, CH, 2C), 125.9 (+, CH), 25.7 (+, CH).
DOI: 10.14272/keqoqohnhbugfw-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H21N5O/c1-12(2)8-16(23)22-11-15-10-21(19-17(15)18-20-22)9-14-6-4-13(3)5-7-14/h4-7,10,12H,8-9,11H2,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100MHz, CDCl3, ppm) δ = 129.9 (+, CH, 2C), 128.3 (+, CH, 2C), 125.9 (+, CH), 56.9 (–, CH2), 43.0 (–, CH2), 38.9 (–, CH2), 25.7 (+, CH), 22.8 (+, CH3, 2C), 21.3 (+, CH3).
DOI: 10.14272/keqoqohnhbugfw-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C17H21N5O/c1-12(2)8-16(23)22-11-15-10-21(19-17(15)18-20-22)9-14-6-4-13(3)5-7-14/h4-7,10,12H,8-9,11H2,1-3H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/keqoqohnhbugfw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H21N5O/c1-12(2)8-16(23)22-11-15-10-21(19-17(15)18-20-22)9-14-6-4-13(3)5-7-14/h4-7,10,12H,8-9,11H2,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.23–7.15 (m, 4H), 7.12 (s, 1H), 5.27 (s, 2H), 4.82 (s, 2H), 2.86 (d, J = 7.1 Hz, 2H), 2.35 (s, 3H), 2.25 (thept, J = 13.5 Hz, J = 6.8 Hz, 1H), 0.99 (d, J = 6.6 Hz, 6H).
DOI: 10.14272/keqoqohnhbugfw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H21N5O/c1-12(2)8-16(23)22-11-15-10-21(19-17(15)18-20-22)9-14-6-4-13(3)5-7-14/h4-7,10,12H,8-9,11H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100MHz, CDCl3, ppm) δ = 176.2, 147.1, 138.8, 132.2, 129.9 (+, CH, 2C), 128.3 (+, CH, 2C), 125.9 (+, CH), 100.0, 56.9 (–, CH2), 43.0 (–, CH2), 38.9 (–, CH2), 25.7 (+, CH), 22.8 (+, CH3, 2C), 21.3 (+, CH3).
DOI: 10.14272/keqoqohnhbugfw-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C17H21N5O/c1-12(2)8-16(23)22-11-15-10-21(19-17(15)18-20-22)9-14-6-4-13(3)5-7-14/h4-7,10,12H,8-9,11H2,1-3H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 313 (19) [M+2H]+, 312 (88) [M+H]+, 311 (6) [M]+, 228 (22), 226 (10), 155 (13), 154 (42), 139 (11), 138 (20), 137 (29), 136 (39), 121 (10), 120 (10), 109 (14), 107 (17), 106 (14), 105 (100), 97 (17), 95 (22), 93 (10), 91 (22), 89 (12).HRMS–FAB (m/z): [M+H]+ calcd for C17H22ON5, 312.1819; found, 312.1821.
DOI: 10.14272/keqoqohnhbugfw-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C17H21N5O/c1-12(2)8-16(23)22-11-15-10-21(19-17(15)18-20-22)9-14-6-4-13(3)5-7-14/h4-7,10,12H,8-9,11H2,1-3H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/keqoqohnhbugfw-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H21N5O/c1-12(2)8-16(23)22-11-15-10-21(19-17(15)18-20-22)9-14-6-4-13(3)5-7-14/h4-7,10,12H,8-9,11H2,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3125 (w), 3031 (w), 3012 (w), 2956 (w), 2925 (w), 2867 (w), 2730 (vw), 1672 (vs), 1618 (vw), 1596 (w), 1514 (w), 1476 (vs), 1463 (m), 1438 (w), 1431 (w), 1405 (m), 1391 (m), 1377 (vs), 1361 (vs), 1346 (m), 1337 (m), 1317 (vs), 1312 (vs), 1288 (w), 1261 (w), 1228 (w), 1207 (s), 1167 (m), 1128 (w), 1116 (w), 1061 (vs), 1010 (vs), 946 (m), 902 (w), 875 (vs), 867 (vs), 833 (vs), 806 (s), 768 (w), 749 (vs), 725 (m), 717 (m), 680 (s), 645 (m), 637 (m), 619 (vs), 575 (vs), 564 (m), 535 (vs), 509 (w), 470 (s), 433 (w), 414 (w), 402 (w), 394 (w) cm–1.