cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/keqoqohnhbugfw-uhfffaoysa-n.1
title: 3-methyl-1-(6-(4-methylbenzyl)-4,6-dihydro-3H-pyrazolo[3,4-d][1,2,3]triazin-3-yl)butan-1-one
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: This dataset contains experimental data from a sample (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). 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/ceffszuxpzawpn-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C13H11F2N5O/c1-8(21)20-7-10-6-19(17-13(10)16-18-20)5-9-2-11(14)4-12(15)3-9/h2-4,6H,5,7H2,1H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 293 (7) [M+2H]+, 292 (37) [M+H]+, 191 (11) [M]+, 163 (10), 159 (12), 155 (21), 154 (43), 153 (10), 152 (12), 149 (15), 147 (18), 145 (12), 143 (10), 139 (19), 138 (23), 137 (30), 136 (40), 135 (19), 133 (15), 131 (17), 129 (12), 127 (17), 125 (20), 123 (36), 122 (11), 121 (27), 120 (13), 119 (23), 117 (15), 115 (11), 113 (12), 111 (48), 110 (11), 109 (63), 108 (12), 107 (38), 106 (13), 105 (29), 99 (16), 98 (10), 97 (87), 96 (16), 95 (100), 94 (12), 93 (37), 91 (45), 89 (10).HRMS–FAB (m/z): [M+H]+ calcd for C13H12ON5F2, 292.1010; found, 292.1012.
DOI: 10.14272/ceffszuxpzawpn-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C13H11F2N5O/c1-8(21)20-7-10-6-19(17-13(10)16-18-20)5-9-2-11(14)4-12(15)3-9/h2-4,6H,5,7H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (375 MHz, CDCl3, ppm) δ = -108.08.
DOI: 10.14272/ceffszuxpzawpn-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C13H11F2N5O/c1-8(21)20-7-10-6-19(17-13(10)16-18-20)5-9-2-11(14)4-12(15)3-9/h2-4,6H,5,7H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3125 (w), 3102 (vw), 3041 (w), 2951 (w), 2922 (w), 2870 (w), 2853 (w), 1701 (vs), 1666 (w), 1622 (m), 1596 (vs), 1538 (vw), 1519 (vw), 1468 (vs), 1446 (s), 1443 (s), 1424 (m), 1402 (w), 1368 (s), 1344 (m), 1315 (vs), 1275 (w), 1258 (w), 1241 (w), 1205 (s), 1159 (w), 1143 (w), 1109 (vs), 1055 (m), 1038 (m), 1004 (vs), 976 (w), 955 (vs), 941 (m), 875 (vs), 856 (vs), 829 (m), 819 (s), 793 (w), 752 (w), 737 (vs), 722 (s), 671 (w), 647 (m), 619 (m), 611 (s), 591 (m), 571 (vs), 550 (m), 511 (m), 458 (w), 443 (vw) cm–1.
DOI: 10.14272/ceffszuxpzawpn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H11F2N5O/c1-8(21)20-7-10-6-19(17-13(10)16-18-20)5-9-2-11(14)4-12(15)3-9/h2-4,6H,5,7H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.22 (s, 1H), 6.84–6.71 (m, 3H), 5.30 (s, 2H), 4.88 (s, 2H), 2.59 (s, 3H). Impurities: the spectrum contains ca. 10% impurities.
DOI: 10.14272/ceffszuxpzawpn-uhfffaoysa-n.1
title: 1-(6-(3,5-difluorobenzyl)-4,6-dihydro-3H-pyrazolo[3,4-d][1,2,3]triazin-3-yl)ethan-1-one
title: InChI=1S/C13H11F2N5O/c1-8(21)20-7-10-6-19(17-13(10)16-18-20)5-9-2-11(14)4-12(15)3-9/h2-4,6H,5,7H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C13H11F2N5O/c1-8(21)20-7-10-6-19(17-13(10)16-18-20)5-9-2-11(14)4-12(15)3-9/h2-4,6H,5,7H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) infrared absorption spectroscopy (IR) fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/mormfgnfexikdm-imvljiqesa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H36N6O/c1-16(2)12-22(30)24-13-21-15-28(14-20-10-8-19(7)9-11-20)26-23(21)25-27-29(17(3)4)18(5)6/h8-11,15-18H,12-14H2,1-7H3,(H,24,30)/b27-25+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 171.8, 157.9, 137.9, 133.3, 130.1 (+, CH), 129.5 (+, CH, 2C), 128.2 (+, CH, 2C), 107.8, 56.0, 48.4, 46.5 (–, CH2), 45.4 (–, CH2), 34.1 (–, CH2), 26.2 (+, CH), 23.8 (+, CH3, 2C), 22.5 (+, CH3, 2C), 21.2 (+, CH3), 19.4 (+, CH3, 2C).
DOI: 10.14272/mormfgnfexikdm-imvljiqesa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C23H36N6O/c1-16(2)12-22(30)24-13-21-15-28(14-20-10-8-19(7)9-11-20)26-23(21)25-27-29(17(3)4)18(5)6/h8-11,15-18H,12-14H2,1-7H3,(H,24,30)/b27-25+

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/mormfgnfexikdm-imvljiqesa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C23H36N6O/c1-16(2)12-22(30)24-13-21-15-28(14-20-10-8-19(7)9-11-20)26-23(21)25-27-29(17(3)4)18(5)6/h8-11,15-18H,12-14H2,1-7H3,(H,24,30)/b27-25+

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 414 (13) [M+2H]+, 413 (54) [M+H]+, 412 (14) [M]+, 411 (15), 313 (24), 312 (100), 105 (78).HRMS–FAB (m/z): [M+H]+ calcd for C23H37ON6, 413.3029; found, 413.3030.
DOI: 10.14272/mormfgnfexikdm-imvljiqesa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C23H36N6O/c1-16(2)12-22(30)24-13-21-15-28(14-20-10-8-19(7)9-11-20)26-23(21)25-27-29(17(3)4)18(5)6/h8-11,15-18H,12-14H2,1-7H3,(H,24,30)/b27-25+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/mormfgnfexikdm-imvljiqesa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H36N6O/c1-16(2)12-22(30)24-13-21-15-28(14-20-10-8-19(7)9-11-20)26-23(21)25-27-29(17(3)4)18(5)6/h8-11,15-18H,12-14H2,1-7H3,(H,24,30)/b27-25+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.21–7.08 (m, 5H), 5.82 (br.t, J = 5.5 Hz, 1H), 5.42 (br.s, 1H), 5.14 (s, 2H), 4.31 (d, J = 5.5 Hz, 2H), 4.00 (br.s, 1H), 2.32 (s, 3H), 2.13–1.99 (m, 1H), 1.94 (d, J = 7.1 Hz, 2H), 1.34 (br.s, 6H), 1.22 (br.s, 6H), 0.88 (d, J = 6.6 Hz, 6H).
DOI: 10.14272/mormfgnfexikdm-imvljiqesa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C23H36N6O/c1-16(2)12-22(30)24-13-21-15-28(14-20-10-8-19(7)9-11-20)26-23(21)25-27-29(17(3)4)18(5)6/h8-11,15-18H,12-14H2,1-7H3,(H,24,30)/b27-25+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 130.1 (+, CH), 129.5 (+, CH, 2C), 128.2 (+, CH, 2C), 46.5 (–, CH2), 45.4 (–, CH2), 34.1 (–, CH2), 26.2 (+, CH), 23.8 (+, CH3, 2C), 22.5 (+, CH3, 2C), 21.2 (+, CH3), 19.4 (+, CH3, 2C).
DOI: 10.14272/mormfgnfexikdm-imvljiqesa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C23H36N6O/c1-16(2)12-22(30)24-13-21-15-28(14-20-10-8-19(7)9-11-20)26-23(21)25-27-29(17(3)4)18(5)6/h8-11,15-18H,12-14H2,1-7H3,(H,24,30)/b27-25+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3432 (vw), 3292 (w), 3078 (vw), 3055 (vw), 2956 (m), 2928 (w), 2868 (w), 1643 (vs), 1536 (m), 1516 (m), 1465 (s), 1421 (vs), 1402 (vs), 1380 (m), 1364 (vs), 1307 (w), 1242 (vs), 1224 (vs), 1181 (m), 1149 (vs), 1126 (vs), 1099 (m), 1033 (s), 1010 (m), 962 (w), 922 (w), 911 (w), 885 (w), 843 (w), 823 (w), 796 (s), 752 (m), 727 (m), 698 (w), 677 (w), 640 (w), 629 (w), 599 (w), 589 (w), 558 (m), 518 (m), 470 (s), 431 (w), 421 (w), 388 (w) cm–1.
DOI: 10.14272/mormfgnfexikdm-imvljiqesa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C23H36N6O/c1-16(2)12-22(30)24-13-21-15-28(14-20-10-8-19(7)9-11-20)26-23(21)25-27-29(17(3)4)18(5)6/h8-11,15-18H,12-14H2,1-7H3,(H,24,30)/b27-25+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 130.1 (+, CH), 129.5 (+, CH, 2C), 128.2 (+, CH, 2C), 26.2 (+, CH).
DOI: 10.14272/mormfgnfexikdm-imvljiqesa-n.1
title: (E)-N-((3-(3,3-diisopropyltriaz-1-en-1-yl)-1-(4-methylbenzyl)-1H-pyrazol-4-yl)methyl)-3-methylbutanamide
title: InChI=1S/C23H36N6O/c1-16(2)12-22(30)24-13-21-15-28(14-20-10-8-19(7)9-11-20)26-23(21)25-27-29(17(3)4)18(5)6/h8-11,15-18H,12-14H2,1-7H3,(H,24,30)/b27-25+

description: This dataset contains experimental data from a sample (InChI=1S/C23H36N6O/c1-16(2)12-22(30)24-13-21-15-28(14-20-10-8-19(7)9-11-20)26-23(21)25-27-29(17(3)4)18(5)6/h8-11,15-18H,12-14H2,1-7H3,(H,24,30)/b27-25+). 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) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR) heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/vxsazkphezachz-xtqsdgftsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C19H28N6O/c1-14(2)25(15(3)4)23-21-19-18(11-20-16(5)26)13-24(22-19)12-17-9-7-6-8-10-17/h6-10,13-15H,11-12H2,1-5H3,(H,20,26)/b23-21+

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.
DOI: 10.14272/vxsazkphezachz-xtqsdgftsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H28N6O/c1-14(2)25(15(3)4)23-21-19-18(11-20-16(5)26)13-24(22-19)12-17-9-7-6-8-10-17/h6-10,13-15H,11-12H2,1-5H3,(H,20,26)/b23-21+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3285 (w), 3080 (vw), 3065 (vw), 3033 (vw), 2973 (w), 2931 (w), 2871 (vw), 2230 (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/vxsazkphezachz-xtqsdgftsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H28N6O/c1-14(2)25(15(3)4)23-21-19-18(11-20-16(5)26)13-24(22-19)12-17-9-7-6-8-10-17/h6-10,13-15H,11-12H2,1-5H3,(H,20,26)/b23-21+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 169.3, 158.0, 136.4, 130.2 (+, CH), 128.8 (+, CH, 2C), 128.1 (+, CH, 3C), 107.5, 56.2 (-, CH2), 48.3 (+, CH), 45.3 (+, CH), 34.4 (-, CH2), 23.7 (+, CH3, 2C), 23.5 (+, CH3), 19.4 (+, CH3, 2C).
DOI: 10.14272/vxsazkphezachz-xtqsdgftsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C19H28N6O/c1-14(2)25(15(3)4)23-21-19-18(11-20-16(5)26)13-24(22-19)12-17-9-7-6-8-10-17/h6-10,13-15H,11-12H2,1-5H3,(H,20,26)/b23-21+

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/vxsazkphezachz-xtqsdgftsa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C19H28N6O/c1-14(2)25(15(3)4)23-21-19-18(11-20-16(5)26)13-24(22-19)12-17-9-7-6-8-10-17/h6-10,13-15H,11-12H2,1-5H3,(H,20,26)/b23-21+

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/vxsazkphezachz-xtqsdgftsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H28N6O/c1-14(2)25(15(3)4)23-21-19-18(11-20-16(5)26)13-24(22-19)12-17-9-7-6-8-10-17/h6-10,13-15H,11-12H2,1-5H3,(H,20,26)/b23-21+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.40–7.31 (m, 5H), 7.20 (s, 1H), 5.91 (br.t, J = 5.5 Hz, 1H), 5.41 (br.s, 1H), 5.16 (s, 2H), 4.29 (d, J = 5.3 Hz, 2H), 3.98 (br.s, 1H), 1.88 (s, 3H), 1.32 (br.s, 6H), 1.20 (br.s, 6H).
DOI: 10.14272/vxsazkphezachz-xtqsdgftsa-n.1
title: (E)-N-((1-benzyl-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazol-4-yl)methyl)acetamide
title: InChI=1S/C19H28N6O/c1-14(2)25(15(3)4)23-21-19-18(11-20-16(5)26)13-24(22-19)12-17-9-7-6-8-10-17/h6-10,13-15H,11-12H2,1-5H3,(H,20,26)/b23-21+

description: This dataset contains experimental data from a sample (InChI=1S/C19H28N6O/c1-14(2)25(15(3)4)23-21-19-18(11-20-16(5)26)13-24(22-19)12-17-9-7-6-8-10-17/h6-10,13-15H,11-12H2,1-5H3,(H,20,26)/b23-21+). 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) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/vxsazkphezachz-xtqsdgftsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H28N6O/c1-14(2)25(15(3)4)23-21-19-18(11-20-16(5)26)13-24(22-19)12-17-9-7-6-8-10-17/h6-10,13-15H,11-12H2,1-5H3,(H,20,26)/b23-21+

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

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/sstdokzyuwdqqq-fbmgvbcbsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H26N6O/c1-7-19-9-13(8-15-12(6)21)14(17-19)16-18-20(10(2)3)11(4)5/h9-11H,7-8H2,1-6H3,(H,15,21)/b18-16+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 169.4, 157.8, 129.5 (+, CH), 106.6, 48.2 (+, CH), 47.1 (–, CH2), 45.3 (+, CH), 34.3 (–, CH2), 23.7 (+, CH3, 2C), 23.5 (+, CH3), 19.4 (+, CH3, 2C), 15.5 (+, CH3).
DOI: 10.14272/sstdokzyuwdqqq-fbmgvbcbsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C14H26N6O/c1-7-19-9-13(8-15-12(6)21)14(17-19)16-18-20(10(2)3)11(4)5/h9-11H,7-8H2,1-6H3,(H,15,21)/b18-16+

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/sstdokzyuwdqqq-fbmgvbcbsa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C14H26N6O/c1-7-19-9-13(8-15-12(6)21)14(17-19)16-18-20(10(2)3)11(4)5/h9-11H,7-8H2,1-6H3,(H,15,21)/b18-16+

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/sstdokzyuwdqqq-fbmgvbcbsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C14H26N6O/c1-7-19-9-13(8-15-12(6)21)14(17-19)16-18-20(10(2)3)11(4)5/h9-11H,7-8H2,1-6H3,(H,15,21)/b18-16+

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 296 (17) [M+2H]+, 295 (99) [M+H]+, 294 (13) [M]+, 293 (26) [M-H]+, 237 (10), 236 (69), 195 (13), 194 (100), 154 (12), 150 (14), 139 (12), 133 (41), 125 (34), 124 (15), 109 (13), 107 (12), 100 (14), 95 (16), 93 (12), 91 (19).HRMS–FAB (m/z): [M+H]+ calcd for C14H27ON6, 295.2241; found, 295.2243.
DOI: 10.14272/sstdokzyuwdqqq-fbmgvbcbsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H26N6O/c1-7-19-9-13(8-15-12(6)21)14(17-19)16-18-20(10(2)3)11(4)5/h9-11H,7-8H2,1-6H3,(H,15,21)/b18-16+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.24 (s, 1H), 5.94 (t, J = 5.3 Hz, 1H), 5.41 (br.s, 1H), 4.30 (d, J = 5.4 Hz, 2H), 4.11–3.89 (m, 3H), 1.90 (s, 3H), 1.44 (t, J = 7.3 Hz, 3H), 1.32 (br.s, 6H), 1.19 (br.s, 6H).
DOI: 10.14272/sstdokzyuwdqqq-fbmgvbcbsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H26N6O/c1-7-19-9-13(8-15-12(6)21)14(17-19)16-18-20(10(2)3)11(4)5/h9-11H,7-8H2,1-6H3,(H,15,21)/b18-16+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 129.5 (+, CH), 48.2 (+, CH), 47.1 (–, CH2), 45.3 (+, CH), 34.3 (–, CH2), 23.7 (+, CH3, 2C), 23.5 (+, CH3), 19.4 (+, CH3, 2C), 15.5 (+, CH3).
DOI: 10.14272/sstdokzyuwdqqq-fbmgvbcbsa-n.1
title: (E)-N-((3-(3,3-diisopropyltriaz-1-en-1-yl)-1-ethyl-1H-pyrazol-4-yl)methyl)acetamide
title: InChI=1S/C14H26N6O/c1-7-19-9-13(8-15-12(6)21)14(17-19)16-18-20(10(2)3)11(4)5/h9-11H,7-8H2,1-6H3,(H,15,21)/b18-16+

description: This dataset contains experimental data from a sample (InChI=1S/C14H26N6O/c1-7-19-9-13(8-15-12(6)21)14(17-19)16-18-20(10(2)3)11(4)5/h9-11H,7-8H2,1-6H3,(H,15,21)/b18-16+). 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/sstdokzyuwdqqq-fbmgvbcbsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H26N6O/c1-7-19-9-13(8-15-12(6)21)14(17-19)16-18-20(10(2)3)11(4)5/h9-11H,7-8H2,1-6H3,(H,15,21)/b18-16+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 129.5 (+, CH), 48.2 (+, CH), 45.3 (+, CH).
DOI: 10.14272/sstdokzyuwdqqq-fbmgvbcbsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H26N6O/c1-7-19-9-13(8-15-12(6)21)14(17-19)16-18-20(10(2)3)11(4)5/h9-11H,7-8H2,1-6H3,(H,15,21)/b18-16+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3360 (w), 3262 (w), 3210 (w), 3077 (w), 2976 (w), 2932 (w), 2873 (w), 2225 (vw), 1650 (vs), 1571 (s), 1462 (w), 1407 (vs), 1380 (s), 1364 (vs), 1344 (vs), 1334 (s), 1302 (m), 1254 (vs), 1238 (vs), 1224 (vs), 1181 (s), 1166 (s), 1153 (vs), 1129 (s), 1096 (s), 1034 (s), 1018 (m), 992 (w), 953 (w), 926 (w), 912 (w), 882 (w), 849 (w), 829 (m), 792 (w), 724 (m), 713 (s), 701 (m), 639 (m), 606 (m), 594 (m), 560 (s), 526 (vs), 469 (m), 419 (w), 395 (w), 382 (w) cm–1.
DOI: 10.14272/bbxjslxpczxilr-czizestlsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
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 single quantum coherence (1H-13C HSQC)
DOI: 10.14272/bbxjslxpczxilr-czizestlsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
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 distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 130.8 (+, CH), 62.6 (–, CH2), 50.8 (–, CH2), 48.2 (+, CH), 45.2 (+, CH), 34.2 (–, CH2), 23.4 (+, CH3, 2C), 23.2 (+, CH3), 20.7 (+, CH3), 19.2 (+, CH3, 2C).
DOI: 10.14272/bbxjslxpczxilr-czizestlsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
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 distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 130.8 (+, CH), 48.2 (+, CH), 45.2 (+, CH).
DOI: 10.14272/bbxjslxpczxilr-czizestlsa-n.1
title: (E)-2-(4-(acetamidomethyl)-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazol-1-yl)ethyl acetate
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: This dataset contains experimental data from a sample (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+). 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/bbxjslxpczxilr-czizestlsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
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 nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.20 (s, 1H), 6.06 (t, J = 5.5 Hz, 1H), 5.31 (s, 1H), 4.32 (t, J = 5.4 Hz, 2H), 4.24 (d, J = 5.5 Hz, 2H), 4.14 (t, J = 5.4 Hz, 2H), 3.92 (s, 1H), 1.93 (s, 3H), 1.84 (s, 3H), 1.25 (s, 6H), 1.13 (s, 6H). Impurities: at 2.49 ppm there is a signal which correlates with the 40.8 ppm signal in the 13C-NMR --&gt; seems to be a impurity by DMSO, however there was no DMSO used in the whole synthesis & work-up --&gt; probably leftovers in the NMR tube
DOI: 10.14272/bbxjslxpczxilr-czizestlsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
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 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 170.5, 169.3, 158.1, 130.8 (+, CH), 107.2, 62.6 (–, CH2), 50.8 (–, CH2), 48.2 (+, CH), 45.2 (+, CH), 34.2 (–, CH2), 23.4 (+, CH3, 2C), 23.2 (+, CH3), 20.7 (+, CH3), 19.2 (+, CH3, 2C).
DOI: 10.14272/bbxjslxpczxilr-czizestlsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
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 fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 354 (13) [M+2H]+, 353 (62) [M+H]+, 352 (10) [M]+, 351 (11) [M-H]+, 295 (10), 294 (50), 253 (15), 252 (100), 208 (18), 182 (16), 181 (11), 167 (13), 165 (14), 159 (10), 157 (11), 155 (14), 154 (17), 153 (14), 152 (11), 149 (11), 147 (13), 145 (17), 144 (10), 143 (16), 141 (19), 138 (12), 137 (13), 136 (22), 135 (18), 134 (11), 133 (26), 132 (10), 131 (24), 130 (14), 129 (21), 128 (22), 123 (24), 122 (15), 121 (26), 120 (13), 119 (31), 118 (11), 117 (29), 116 (10), 115 (26), 111 (19), 109 (48), 108 (16), 107 (48), 106 (19), 105 (53), 103 (13), 100 (30), 99 (14), 97 (41), 96 (19), 95 (90), 94 (17), 93 (63), 92 (16), 91 (91), 89 (15), 87 (88).HRMS–FAB (m/z): [M+H]+ calcd for C16H29O3N6, 353.2296; found, 353.2297.