cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc27229q
title: CCDC 2057572: Experimental Crystal Structure Determination

description: Related Article: Kuldeep Jaiswal, Naveen Malik, Boris Tumanskii, Gabriel Ménard, Roman Dobrovetsky|2021|J.Am.Chem.Soc.|143|9842|doi:10.1021/jacs.1c03568
DOI: 10.5517/ccdc.csd.cc27f5xs
title: CCDC 2068255: Experimental Crystal Structure Determination

description: Related Article: Jean-Marc Mörsdorf, Hubert Wadepohl, Joachim Ballmann|2021|Inorg.Chem.|60|9785|doi:10.1021/acs.inorgchem.1c01075
DOI: 10.5517/ccdc.csd.cc27f5yt
title: CCDC 2068256: Experimental Crystal Structure Determination

description: Related Article: Jean-Marc Mörsdorf, Hubert Wadepohl, Joachim Ballmann|2021|Inorg.Chem.|60|9785|doi:10.1021/acs.inorgchem.1c01075
DOI: 10.5517/ccdc.csd.cc27f5zv
title: CCDC 2068257: Experimental Crystal Structure Determination

description: Related Article: Jean-Marc Mörsdorf, Hubert Wadepohl, Joachim Ballmann|2021|Inorg.Chem.|60|9785|doi:10.1021/acs.inorgchem.1c01075
DOI: 10.5517/ccdc.csd.cc27f60x
title: CCDC 2068258: Experimental Crystal Structure Determination

description: Related Article: Jean-Marc Mörsdorf, Hubert Wadepohl, Joachim Ballmann|2021|Inorg.Chem.|60|9785|doi:10.1021/acs.inorgchem.1c01075
DOI: 10.5517/ccdc.csd.cc27f61y
title: CCDC 2068259: Experimental Crystal Structure Determination

description: Related Article: Jean-Marc Mörsdorf, Hubert Wadepohl, Joachim Ballmann|2021|Inorg.Chem.|60|9785|doi:10.1021/acs.inorgchem.1c01075
DOI: 10.5517/ccdc.csd.cc27f62z
title: CCDC 2068260: Experimental Crystal Structure Determination

description: Related Article: Jean-Marc Mörsdorf, Hubert Wadepohl, Joachim Ballmann|2021|Inorg.Chem.|60|9785|doi:10.1021/acs.inorgchem.1c01075
DOI: 10.5517/ccdc.csd.cc27f630
title: CCDC 2068261: Experimental Crystal Structure Determination

description: Related Article: Jean-Marc Mörsdorf, Hubert Wadepohl, Joachim Ballmann|2021|Inorg.Chem.|60|9785|doi:10.1021/acs.inorgchem.1c01075
DOI: 10.6084/m9.figshare.14955483.v1
title: Effects of domestic and wild ungulate management on young oak size and archi-tecture

description: Database of the paper in pre review in Sustainability Journal:Effects of domestic and wild ungulate management on young oak size and archi-tecture<br>
DOI: 10.6084/m9.figshare.14955483
title: Effects of domestic and wild ungulate management on young oak size and archi-tecture

description: Database of the paper in pre review in Sustainability Journal:Effects of domestic and wild ungulate management on young oak size and archi-tecture<br>
DOI: 10.25345/c5jr7q
title: MassIVE MSV000087792 - Protein phosphorylation of IFNgR1 knockout B16 cells
title: B16 cells were transduced by lentivirus encoding scramble shRNA or shRNA targeting IFNgR1, and were also engineered to obtain eight IFNgR1-knockout cell lines. Proteins from these cells were digested by TPCK-trypsin. Equal amount of peptides were labelled with TMTpro reagents and pooled. Phosphopeptides were enriched from 90% of the pooled peptides using TiO2 beads, and fractionated with the Pierce high pH reversed-phase peptide fractionation kit to get six fractions. The remaining 10% pooled peptides (called total peptides) were fractionated similarly to get five fractions. Peptides from each fraction were analyzed using HPLC-ESI-MS/MS. Some fractions were analyzed twice. TMTpro channel 1-4: scramble shRNA; channel 5-12: IFNgR1 knockout; channel 13-16: IFNgR1 knockdown.
DOI: 10.5517/ccdc.csd.cc27s5bk
title: CCDC 2078808: Experimental Crystal Structure Determination

description: Related Article: Dinghai Wang, Christian Mück-Lichtenfeld, Constantin G. Daniliuc, Armido Studer|2021|J.Am.Chem.Soc.|143|9320|doi:10.1021/jacs.1c04217
DOI: 10.5517/ccdc.csd.cc27t5hr
title: CCDC 2079774: Experimental Crystal Structure Determination

description: Related Article: Xin Liu, Jianchun Wang, Guangbin Dong|2021|J.Am.Chem.Soc.|143|9991|doi:10.1021/jacs.1c04575
DOI: 10.5517/ccdc.csd.cc27vhvg
title: CCDC 2081056: Experimental Crystal Structure Determination

description: Related Article: Woo-Ok Jung, Binh Khanh Mai, Brian J. Spinello, Zachary J. Dubey, Seung Wook Kim, Craig E. Stivala, Jason R. Zbieg, Peng Liu, Michael J. Krische|2021|J.Am.Chem.Soc.|143|9343|doi:10.1021/jacs.1c05212
DOI: 10.14272/hunpomlaefcwsa-qurgraslsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H21BrN6/c1-12(2)24(13(3)4)22-21-17-15(9-19)10-20-23(17)11-14-5-7-16(18)8-6-14/h5-8,10,12-13H,11H2,1-4H3/b22-21+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.64 (s, 1H), 7.46–7.37 (m, 2H), 7.16–7.08 (m, 2H), 5.30 (s, 2H), 5.14 (sept, J = 6.8 Hz, 1H), 4.09 (sept, J = 6.6 Hz, 1H), 1.44 (d, J = 6.6 Hz, 6H), 1.26 (d, J = 6.8 Hz, 6H).
DOI: 10.14272/jvczuzvuvddsml-lsdhqdqosa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C17H21BrN6/c1-12(2)24(13(3)4)22-20-17-15(9-19)11-23(21-17)10-14-5-7-16(18)8-6-14/h5-8,11-13H,10H2,1-4H3/b22-20+

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/hunpomlaefcwsa-qurgraslsa-n.1
title: (E)-1-(4-bromobenzyl)-5-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C17H21BrN6/c1-12(2)24(13(3)4)22-21-17-15(9-19)10-20-23(17)11-14-5-7-16(18)8-6-14/h5-8,10,12-13H,11H2,1-4H3/b22-21+

description: This dataset contains experimental data from a sample (InChI=1S/C17H21BrN6/c1-12(2)24(13(3)4)22-21-17-15(9-19)10-20-23(17)11-14-5-7-16(18)8-6-14/h5-8,10,12-13H,11H2,1-4H3/b22-21+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) process distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) mass spectrometry (MS)
DOI: 10.14272/jvczuzvuvddsml-lsdhqdqosa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H21BrN6/c1-12(2)24(13(3)4)22-20-17-15(9-19)11-23(21-17)10-14-5-7-16(18)8-6-14/h5-8,11-13H,10H2,1-4H3/b22-20+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/jvczuzvuvddsml-lsdhqdqosa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H21BrN6/c1-12(2)24(13(3)4)22-20-17-15(9-19)11-23(21-17)10-14-5-7-16(18)8-6-14/h5-8,11-13H,10H2,1-4H3/b22-20+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/hunpomlaefcwsa-qurgraslsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H21BrN6/c1-12(2)24(13(3)4)22-21-17-15(9-19)10-20-23(17)11-14-5-7-16(18)8-6-14/h5-8,10,12-13H,11H2,1-4H3/b22-21+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/hunpomlaefcwsa-qurgraslsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H21BrN6/c1-12(2)24(13(3)4)22-21-17-15(9-19)10-20-23(17)11-14-5-7-16(18)8-6-14/h5-8,10,12-13H,11H2,1-4H3/b22-21+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/jvczuzvuvddsml-lsdhqdqosa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C17H21BrN6/c1-12(2)24(13(3)4)22-20-17-15(9-19)11-23(21-17)10-14-5-7-16(18)8-6-14/h5-8,11-13H,10H2,1-4H3/b22-20+

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/hunpomlaefcwsa-qurgraslsa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C17H21BrN6/c1-12(2)24(13(3)4)22-21-17-15(9-19)10-20-23(17)11-14-5-7-16(18)8-6-14/h5-8,10,12-13H,11H2,1-4H3/b22-21+

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/jvczuzvuvddsml-lsdhqdqosa-n/chmo0000156
title: X-ray diffraction (XRD) ()
title: InChI=1S/C17H21BrN6/c1-12(2)24(13(3)4)22-20-17-15(9-19)11-23(21-17)10-14-5-7-16(18)8-6-14/h5-8,11-13H,10H2,1-4H3/b22-20+

description: dataset for X-ray diffraction (XRD) C17H21BrN6: F(000) = 800; Mr = 389.31: Dx = 1.390 Mg m-3;Monoclinic, P21/c (no.14): Cu Ka radiation, l = 1.54178 Å;a = 13.0525 (10) Å: Cell parameters from 9740 reflections;b = 14.3306 (11) Å: q = 3.4–72.1°;c = 10.0264 (8) Å: m = 3.09 mm-1; b = 97.128 (2)°: T = 123 K;V = 1860.9 (3) Å3: Blocks, colourless; Z = 4: 0.18 × 0.08 × 0.04 mm.
DOI: 10.14272/jvczuzvuvddsml-lsdhqdqosa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H21BrN6/c1-12(2)24(13(3)4)22-20-17-15(9-19)11-23(21-17)10-14-5-7-16(18)8-6-14/h5-8,11-13H,10H2,1-4H3/b22-20+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.67 (s, 1H), 7.48–7.38 (m, 2H), 7.17–7.09 (m, 2H), 5.42–5.28 (m, 1H), 5.14 (d, J = 3.1 Hz, 2H), 4.06–3.93 (m, 1H), 1.41 (dd, J = 6.7 Hz, J = 3.0 Hz, 6H), 1.20 (dd, J = 7.0 Hz, J = 3.5 Hz, 6H).
DOI: 10.14272/jvczuzvuvddsml-lsdhqdqosa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H21BrN6/c1-12(2)24(13(3)4)22-20-17-15(9-19)11-23(21-17)10-14-5-7-16(18)8-6-14/h5-8,11-13H,10H2,1-4H3/b22-20+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 163.0, 135.8 (+, CH), 134.0, 132.1 (+, CH, 2C), 129.8 (+, CH, 2C), 122.7, 115.1, 81.6, 56.0 (-, CH2), 49.8 (+, CH), 46.5 (+, CH), 23.2 (+, CH3, 2C), 19.2 (+, CH3, 2C).
DOI: 10.14272/hunpomlaefcwsa-qurgraslsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H21BrN6/c1-12(2)24(13(3)4)22-21-17-15(9-19)10-20-23(17)11-14-5-7-16(18)8-6-14/h5-8,10,12-13H,11H2,1-4H3/b22-21+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 154.7, 142.4 (+, CH), 135.4, 131.8 (+, CH, 2C), 129.6 (+, CH, 2C), 121.9, 115.7, 77.9, 51.5 (-, CH2), 51.4 (+, CH), 48.2 (+, CH), 23.1 (+, CH3, 2C), 18.9 (+, CH3, 2C).
DOI: 10.14272/hunpomlaefcwsa-qurgraslsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H21BrN6/c1-12(2)24(13(3)4)22-21-17-15(9-19)10-20-23(17)11-14-5-7-16(18)8-6-14/h5-8,10,12-13H,11H2,1-4H3/b22-21+

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 80 °C): m/z (%) = 390/388 (32/31) [M]+, 338 (12), 290/288 (11/11), 231/229 (23/22), 187/185 (53/58), 181 (20), 172/170 (11/12), 171/169 (95/100), 131 (26), 100 (74), 91/89 (24/31), 90 (44), 84 (14), 78 (17), 77 (32), 71 (11), 69 (52), 58 (67), 57 (18), 55 (12). HRMS (EI, C17H21N679Br): calcd 388.1011; found 388.1010.
DOI: 10.14272/jvczuzvuvddsml-lsdhqdqosa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H21BrN6/c1-12(2)24(13(3)4)22-20-17-15(9-19)11-23(21-17)10-14-5-7-16(18)8-6-14/h5-8,11-13H,10H2,1-4H3/b22-20+

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 90 °C): m/z (%) = 490/388 (20/22) [M]+, 297/295 (21/18), 290/288 (11/11), 208 (11), 181 (24), 171/169 (92/100), 149 (11), 131 (24), 116 (19), 100 (58), 97 (15), 91/89 (15/27), 90 (29), 85 (14), 84 (15), 83 (15), 71 (21), 70 (11), 69 (53), 58 (51), 57 (33), 55 (16). HRMS (EI, C17H21N679Br): calcd 388.1011; found 388.1010.
DOI: 10.14272/jvczuzvuvddsml-lsdhqdqosa-n.1
title: (E)-1-(4-bromobenzyl)-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C17H21BrN6/c1-12(2)24(13(3)4)22-20-17-15(9-19)11-23(21-17)10-14-5-7-16(18)8-6-14/h5-8,11-13H,10H2,1-4H3/b22-20+

description: This dataset contains experimental data from a sample (InChI=1S/C17H21BrN6/c1-12(2)24(13(3)4)22-20-17-15(9-19)11-23(21-17)10-14-5-7-16(18)8-6-14/h5-8,11-13H,10H2,1-4H3/b22-20+). 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 multiple bond coherence (13C-1H HMBC) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) X-ray diffraction (XRD) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) mass spectrometry (MS)
DOI: 10.14272/hunpomlaefcwsa-qurgraslsa-n/bfo0000015
title: process ()
title: InChI=1S/C17H21BrN6/c1-12(2)24(13(3)4)22-21-17-15(9-19)10-20-23(17)11-14-5-7-16(18)8-6-14/h5-8,10,12-13H,11H2,1-4H3/b22-21+

description: dataset for process
DOI: 10.14272/aatcylwhxddrig-wcwdxbqesa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H30N6O/c1-14(2)26(15(3)4)24-23-20-19(11-21-17(6)27)12-22-25(20)13-18-9-7-16(5)8-10-18/h7-10,12,14-15H,11,13H2,1-6H3,(H,21,27)/b24-23+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 169.2, 157.8, 137.8, 133.2, 129.9 (+, CH), 129.4 (+, CH, 2C), 128.1 (+, CH, 2C), 107.4, 55.9 (-, CH2), 48.2 (+, CH), 45.2 (+, CH), 34.3 (-, CH2), 23.6 (+, CH3, 2C), 23.4 (+, CH3), 21.1 (+, CH3), 19.3 (+, CH3, 2C).
DOI: 10.14272/aatcylwhxddrig-wcwdxbqesa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C20H30N6O/c1-14(2)26(15(3)4)24-23-20-19(11-21-17(6)27)12-22-25(20)13-18-9-7-16(5)8-10-18/h7-10,12,14-15H,11,13H2,1-6H3,(H,21,27)/b24-23+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3284, 3085, 3053, 2973, 2929, 2870, 2234, 2218, 1650, 1541, 1516, 1463, 1421, 1404, 1364, 1340, 1276, 1244, 1225, 1181, 1150, 1128, 1096, 1033, 1010, 921, 911, 843, 823, 815, 796, 751, 728, 684, 643, 620, 594, 558, 524, 469, 422, 404 cm–1. IR (ATR, ṽ) = 3284 (w), 3085 (vw), 3053 (vw), 2973 (m), 2929 (w), 2870 (w), 1650 (vs), 1541 (m), 1516 (m), 1421 (vs), 1364 (vs), 1244 (vs), 1225 (vs), 1150 (vs), 1128 (s), 1096 (m), 1033 (s), 1010 (m), 921 (w), 911 (m), 796 (s), 751 (w), 728 (vs), 643 (w), 594 (w), 558 (w), 524 (w), 469 (m) cm–1.
DOI: 10.14272/aatcylwhxddrig-wcwdxbqesa-n.1
title: (E)-N-((5-(3,3-diisopropyltriaz-1-en-1-yl)-1-(4-methylbenzyl)-1H-pyrazol-4-yl)methyl)acetamide
title: InChI=1S/C20H30N6O/c1-14(2)26(15(3)4)24-23-20-19(11-21-17(6)27)12-22-25(20)13-18-9-7-16(5)8-10-18/h7-10,12,14-15H,11,13H2,1-6H3,(H,21,27)/b24-23+

description: This dataset contains experimental data from a sample (InChI=1S/C20H30N6O/c1-14(2)26(15(3)4)24-23-20-19(11-21-17(6)27)12-22-25(20)13-18-9-7-16(5)8-10-18/h7-10,12,14-15H,11,13H2,1-6H3,(H,21,27)/b24-23+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 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/aatcylwhxddrig-wcwdxbqesa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C20H30N6O/c1-14(2)26(15(3)4)24-23-20-19(11-21-17(6)27)12-22-25(20)13-18-9-7-16(5)8-10-18/h7-10,12,14-15H,11,13H2,1-6H3,(H,21,27)/b24-23+

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 372 (13) [M+2H]+, 371 (53) [M+H]+, 370 (9) [M]+, 312 (21), 270 (48), 106 (11), 105 (100), 100 (13), 95 (10).
DOI: 10.14272/aatcylwhxddrig-wcwdxbqesa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C20H30N6O/c1-14(2)26(15(3)4)24-23-20-19(11-21-17(6)27)12-22-25(20)13-18-9-7-16(5)8-10-18/h7-10,12,14-15H,11,13H2,1-6H3,(H,21,27)/b24-23+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/aatcylwhxddrig-wcwdxbqesa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C20H30N6O/c1-14(2)26(15(3)4)24-23-20-19(11-21-17(6)27)12-22-25(20)13-18-9-7-16(5)8-10-18/h7-10,12,14-15H,11,13H2,1-6H3,(H,21,27)/b24-23+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/aatcylwhxddrig-wcwdxbqesa-n/chmo0000726
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ()
title: InChI=1S/C20H30N6O/c1-14(2)26(15(3)4)24-23-20-19(11-21-17(6)27)12-22-25(20)13-18-9-7-16(5)8-10-18/h7-10,12,14-15H,11,13H2,1-6H3,(H,21,27)/b24-23+

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS–FAB (m/z): [M+H]+ calcd for C20H31ON6, 371.2559; found, 371.2558.
DOI: 10.14272/aatcylwhxddrig-wcwdxbqesa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H30N6O/c1-14(2)26(15(3)4)24-23-20-19(11-21-17(6)27)12-22-25(20)13-18-9-7-16(5)8-10-18/h7-10,12,14-15H,11,13H2,1-6H3,(H,21,27)/b24-23+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.20–7.03 (m, 5H), 5.95 (br.t, J = 5.4 Hz, 1H), 5.40 (br.s, 1H), 5.10 (s, 2H), 4.27 (d, J = 5.4 Hz, 2H), 3.97 (br.s, 1H), 2.29 (s, 3H), 1.87 (s, 3H), 1.31 (br.s, 6H), 1.20 (br.s, 6H). Impurities: the spectrum contains residues of ethyl acetate.
DOI: 10.14272/mpftvryghbgkic-ocozrvbesa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C21H32N6O/c1-15(2)14-26-20(24-25-27(16(3)4)17(5)6)19(13-23-26)12-22-21(28)18-10-8-7-9-11-18/h7-11,13,15-17H,12,14H2,1-6H3,(H,22,28)/b25-24+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 167.1, 147.9, 138.9 (+, CH), 135.1, 131.3 (+, CH), 128.6 (+, CH, 2C), 127.0 (+, CH, 2C), 103.2, 55.8 (–, CH2), 50.0 (+, CH), 46.9 (+, CH), 35.5 (–, CH2), 29.7 (+, CH), 23.4 (+, CH3, 2C), 20.3 (+, CH3, 2C), 19.2 (+, CH3, 2C).
DOI: 10.14272/mpftvryghbgkic-ocozrvbesa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C21H32N6O/c1-15(2)14-26-20(24-25-27(16(3)4)17(5)6)19(13-23-26)12-22-21(28)18-10-8-7-9-11-18/h7-11,13,15-17H,12,14H2,1-6H3,(H,22,28)/b25-24+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.76–7.68 (m, 2H), 7.51–7.33 (m, 4H), 6.28 (br.s, 1H), 5.15–4.96 (m, 1H), 4.54 (d, J = 4.8 Hz, 2H), 4.06–3.93 (m, 3H), 2.25 (sept, J = 13.8 Hz, J = 7.0 Hz, 1H), 1.28 (br.d, J = 6.7 Hz, 12H), 0.91 (d, J = 6.7 Hz, 6H).
DOI: 10.14272/mpftvryghbgkic-ocozrvbesa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C21H32N6O/c1-15(2)14-26-20(24-25-27(16(3)4)17(5)6)19(13-23-26)12-22-21(28)18-10-8-7-9-11-18/h7-11,13,15-17H,12,14H2,1-6H3,(H,22,28)/b25-24+

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 386 (26) [M+2H]+, 385 (100) [M+H]+, 384 (12) [M]+, 383 (11), 284 (26), 271 (29), 265 (12), 264 (65), 105 (51), 97 (10), 95 (11).HRMS–FAB (m/z): [M+H]+ calcd for C21H33ON6, 385.2716; found, 385.2715.
DOI: 10.14272/mpftvryghbgkic-ocozrvbesa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C21H32N6O/c1-15(2)14-26-20(24-25-27(16(3)4)17(5)6)19(13-23-26)12-22-21(28)18-10-8-7-9-11-18/h7-11,13,15-17H,12,14H2,1-6H3,(H,22,28)/b25-24+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 138.9 (+, CH), 131.3 (+, CH), 128.6 (+, CH, 2C), 127.0 (+, CH, 2C), 50.0 (+, CH), 46.9 (+, CH), 29.7 (+, CH).
DOI: 10.14272/mpftvryghbgkic-ocozrvbesa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C21H32N6O/c1-15(2)14-26-20(24-25-27(16(3)4)17(5)6)19(13-23-26)12-22-21(28)18-10-8-7-9-11-18/h7-11,13,15-17H,12,14H2,1-6H3,(H,22,28)/b25-24+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 138.9 (+, CH), 131.3 (+, CH), 128.6 (+, CH, 2C), 127.0 (+, CH, 2C), 55.8 (–, CH2), 50.0 (+, CH), 46.9 (+, CH), 35.5 (–, CH2), 29.7 (+, CH), 23.4 (+, CH3, 2C), 20.3 (+, CH3, 2C), 19.2 (+, CH3, 2C).
DOI: 10.14272/mpftvryghbgkic-ocozrvbesa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C21H32N6O/c1-15(2)14-26-20(24-25-27(16(3)4)17(5)6)19(13-23-26)12-22-21(28)18-10-8-7-9-11-18/h7-11,13,15-17H,12,14H2,1-6H3,(H,22,28)/b25-24+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3315 (w), 3071 (vw), 3053 (vw), 2968 (w), 2928 (w), 2868 (w), 1635 (vs), 1601 (w), 1577 (w), 1543 (vs), 1492 (m), 1466 (m), 1446 (w), 1418 (vs), 1405 (vs), 1380 (s), 1363 (vs), 1324 (m), 1299 (vs), 1252 (vs), 1238 (vs), 1224 (vs), 1193 (w), 1153 (s), 1125 (s), 1109 (s), 1095 (m), 1081 (w), 1052 (w), 1017 (vs), 1001 (m), 980 (m), 945 (w), 928 (w), 912 (w), 892 (w), 882 (w), 853 (w), 822 (w), 809 (m), 781 (s), 739 (w), 715 (s), 697 (vs), 669 (m), 646 (s), 616 (m), 558 (m), 544 (m), 523 (m), 493 (w), 431 (w) cm–1.
DOI: 10.14272/mpftvryghbgkic-ocozrvbesa-n.1
title: (E)-N-((5-(3,3-diisopropyltriaz-1-en-1-yl)-1-isobutyl-1H-pyrazol-4-yl)methyl)benzamide
title: InChI=1S/C21H32N6O/c1-15(2)14-26-20(24-25-27(16(3)4)17(5)6)19(13-23-26)12-22-21(28)18-10-8-7-9-11-18/h7-11,13,15-17H,12,14H2,1-6H3,(H,22,28)/b25-24+

description: This dataset contains experimental data from a sample (InChI=1S/C21H32N6O/c1-15(2)14-26-20(24-25-27(16(3)4)17(5)6)19(13-23-26)12-22-21(28)18-10-8-7-9-11-18/h7-11,13,15-17H,12,14H2,1-6H3,(H,22,28)/b25-24+). 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/nfqaofxqavijou-fmqucbeesa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C 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 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 169.3, 147.8, 138.7 (+, CH), 103.3, 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/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
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 fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 324 (18) [M+2H]+, 323 (100) [M+H]+, 322 (12) [M]+, 265 (10), 264 (54), 222 (20), 209 (19), 167 (13), 100 (13), 97 (10), 96 (12), 95 (11), 91 (11).HRMS–FAB (m/z): [M+H]+ calcd for C16H31ON6, 323.2559; found, 323.2559.
DOI: 10.14272/nfqaofxqavijou-fmqucbeesa-n.1
title: (E)-N-((5-(3,3-diisopropyltriaz-1-en-1-yl)-1-isobutyl-1H-pyrazol-4-yl)methyl)acetamide
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: This dataset contains experimental data from a sample (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+). 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/nfqaofxqavijou-fmqucbeesa-n/chmo0000596
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), 49.7 (+, CH), 46.9 (+, CH), 29.7 (+, CH).