cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/udiatbzhgylncj-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C17H17N5/c1-17(2,3)21-15-12-7-5-4-6-11(12)14-16(20-15)22-9-8-18-10-13(22)19-14/h4-10H,1-3H3,(H,20,21)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/udiatbzhgylncj-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C17H17N5/c1-17(2,3)21-15-12-7-5-4-6-11(12)14-16(20-15)22-9-8-18-10-13(22)19-14/h4-10H,1-3H3,(H,20,21)

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/udiatbzhgylncj-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C17H17N5/c1-17(2,3)21-15-12-7-5-4-6-11(12)14-16(20-15)22-9-8-18-10-13(22)19-14/h4-10H,1-3H3,(H,20,21)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/udiatbzhgylncj-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C17H17N5/c1-17(2,3)21-15-12-7-5-4-6-11(12)14-16(20-15)22-9-8-18-10-13(22)19-14/h4-10H,1-3H3,(H,20,21)

description: dataset for fast-atom bombardment mass spectrometry (FABMS) FAB‑MS m/z (%): 367 (13), 366 (12), 293 (26), 292 [M+H]+ (100), 291 (56), 259 (15), 237 (17), 236 (52), 235 (43), 207 (12), 189 (11), 177 (12), 155 (11), 154 (27), 147 (29), 145 (11), 138 (11), 137 (20), 136 (48), 135 (11), 133 (12), 131 (14), 129 (12), 128 (11), 123 (13), 121 (15), 120 (12), 119 (13), 117 (14), 115 (14), 109 (19), 107 (28), 106 (14), 105 (25), 97 (16), 95 (29), 93 (16), 91 (46), 90 (26), 89 (21).HRMS‑FAB (m/z): [M + H]+ calcd. for C18H19N4, 292.1557; found, 292.1559.
DOI: 10.14272/udiatbzhgylncj-uhfffaoysa-n/chmo0000726
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ()
title: InChI=1S/C17H17N5/c1-17(2,3)21-15-12-7-5-4-6-11(12)14-16(20-15)22-9-8-18-10-13(22)19-14/h4-10H,1-3H3,(H,20,21)

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS‑FAB (m/z): [M + H]+ calcd. for C18H19N4, 292.1557; found, 292.1559.
DOI: 10.14272/udiatbzhgylncj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H17N5/c1-17(2,3)21-15-12-7-5-4-6-11(12)14-16(20-15)22-9-8-18-10-13(22)19-14/h4-10H,1-3H3,(H,20,21)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3) δ [ppm] = 152.5 (Cq), 144.5 (Cq), 138.4 (Cq), 134.2 (Cq), 131.7 (Cq), 130.8 (CHAr), 127.9 (Cq), 127.2 (CHAr), 126.9 (CHAr), 123.4 (CHAr), 122.9 (CHAr), 120.5 (Cq), 115.9 (Cq), 52.6 (Cq), 29.1 (3C, CH3).Spectrum contains signals of tautomer and H-grease.
DOI: 10.14272/udiatbzhgylncj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H17N5/c1-17(2,3)21-15-12-7-5-4-6-11(12)14-16(20-15)22-9-8-18-10-13(22)19-14/h4-10H,1-3H3,(H,20,21)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3) δ [ppm] = 9.18 (s, 1H, CHAr), 8.67 (d, J = 7.9 Hz, 1H, CHAr), 8.43 (dd, J = 4.6, 1.6 Hz, 1H, CHAr), 7.92 (d, J = 4.6 Hz 1H, CHAr), 7.86–7.81 (m, 2H, CHAr), 7.63–7.55 (m, 1H, CHAr), 5.51 (s, 1H, NH), 1.7 (s, 9H, CH3).Spectrum contains signals of tautomer and H-grease.
DOI: 10.14272/rurbsasdziorpd-uhfffaoysa-n.2
title: N-(adamantan-1-yl)pyrido[2',1':2,3]imidazo[4,5-c]isoquinolin-5-amine
title: InChI=1S/C24H24N4/c1-2-6-19-18(5-1)21-23(28-8-4-3-7-20(28)25-21)26-22(19)27-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-8,15-17H,9-14H2,(H,26,27)

description: This dataset contains experimental data from a sample (InChI=1S/C24H24N4/c1-2-6-19-18(5-1)21-23(28-8-4-3-7-20(28)25-21)26-22(19)27-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-8,15-17H,9-14H2,(H,26,27)). The datasets from the following experiments are available: high resolution fast-atom bombardment mass spectrometry (HRFABMS) fast-atom bombardment mass spectrometry (FABMS) attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 1H--1H correlation spectroscopy (1H-1H COSY) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/rurbsasdziorpd-uhfffaoysa-n/chmo0000563.1
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C24H24N4/c1-2-6-19-18(5-1)21-23(28-8-4-3-7-20(28)25-21)26-22(19)27-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-8,15-17H,9-14H2,(H,26,27)

description: dataset for fast-atom bombardment mass spectrometry (FABMS) FAB‑MS m/z (%): 370 (23), 369 (91), 368 [M + H]+ (100), 367 (15), 234 (7), 135 (17), 93 (5).
DOI: 10.14272/rurbsasdziorpd-uhfffaoysa-n/chmo0000763.1
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C24H24N4/c1-2-6-19-18(5-1)21-23(28-8-4-3-7-20(28)25-21)26-22(19)27-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-8,15-17H,9-14H2,(H,26,27)

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3384 (w), 3274 (w), 3080 (w), 2902 (vs), 2861 (m), 2846 (s), 1632 (w), 1623 (w), 1584 (s), 1561 (s), 1536 (m), 1509 (vs), 1451 (m), 1421 (s), 1381 (m), 1347 (vs), 1302 (vs), 1272 (s), 1258 (m), 1241 (s), 1133 (m), 1095 (m), 943 (w), 936 (w), 764 (s), 744 (vs), 734 (vs), 705 (m), 669 (s), 637 (m), 516 (s), 388 (m) cm–1.
DOI: 10.14272/rurbsasdziorpd-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H24N4/c1-2-6-19-18(5-1)21-23(28-8-4-3-7-20(28)25-21)26-22(19)27-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-8,15-17H,9-14H2,(H,26,27)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3) δ [ppm] = 8.63 (dd, J = 8.1 Hz, J = 1.3 Hz, 1H, CHAr), 8.53 (dt, J = 7.0 Hz, J = 1.3 Hz, 1H, CHAr), 7.84 (d, J = 8.3 Hz, 1H, CHAr), 7.77 (ddd, J = 8.1 Hz, J = 6.9 Hz, J = 1.0 Hz 1H, CHAr), 7.68 (dt, J = 9.2 Hz, J = 1.3 Hz, 1H, CHAr), 7.53 (ddd, J = 8.4 Hz, J = 7.0 Hz, J = 1.3 Hz, 1H, CHAr), 7.25 (ddd, J = 9.8 Hz, J = 6.6 Hz, J = 1.4 Hz, 1H, CHAr), 6.86 (td, J = 6.6 Hz, J = 1.1 Hz, 1H, CHAr), 5.18 (s, 1H, NH), 2.41 (d, J = 2.9 Hz, 6H, CH2), 2.21 (s, 3H, CH), 1.86–1.78 (m, 6H, CH2).
DOI: 10.14272/rurbsasdziorpd-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C24H24N4/c1-2-6-19-18(5-1)21-23(28-8-4-3-7-20(28)25-21)26-22(19)27-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-8,15-17H,9-14H2,(H,26,27)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/rurbsasdziorpd-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C24H24N4/c1-2-6-19-18(5-1)21-23(28-8-4-3-7-20(28)25-21)26-22(19)27-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-8,15-17H,9-14H2,(H,26,27)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3) δ [ppm] = 151.0 (Cq), 143.9 (Cq), 134.3 (Cq), 131.5 (Cq), 130.1 (CHAr), 125.7 (CHAr), 125.5 (CHAr), 125.2 (Cq), 123.2 (CHAr), 123.1 (CHAr), 122.8 (CHAr), 119.4 (Cq), 117.8 (CHAr), 110.9 (CHAr), 52.9 (Cq), 42.0 (3C, CH2), 37.0 (3C, CH2), 29.9 (3C, CH).
DOI: 10.14272/rurbsasdziorpd-uhfffaoysa-n/chmo0000726.1
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ()
title: InChI=1S/C24H24N4/c1-2-6-19-18(5-1)21-23(28-8-4-3-7-20(28)25-21)26-22(19)27-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-8,15-17H,9-14H2,(H,26,27)

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS‑FAB (m/z): [M]+ calcd. for C24H24N4, 368.1995; found, 368.1997.
DOI: 10.14272/rurbsasdziorpd-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C24H24N4/c1-2-6-19-18(5-1)21-23(28-8-4-3-7-20(28)25-21)26-22(19)27-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-8,15-17H,9-14H2,(H,26,27)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/rurbsasdziorpd-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C24H24N4/c1-2-6-19-18(5-1)21-23(28-8-4-3-7-20(28)25-21)26-22(19)27-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-8,15-17H,9-14H2,(H,26,27)

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/gaunomjairshha-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C19H22BrN3O2/c1-19(2,3)22-18-17(21-16-8-6-7-9-23(16)18)12-10-14(24-4)15(25-5)11-13(12)20/h6-11,22H,1-5H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3344 (vw), 2963 (w), 2934 (w), 2908 (w), 2837 (w), 1741 (w), 1684 (w), 1632 (w), 1604 (w), 1555 (w), 1503 (vs), 1462 (s), 1439 (s), 1405 (s), 1390 (m), 1363 (m), 1341 (vs), 1249 (vs), 1205 (vs), 1171 (vs), 1027 (vs), 952 (w), 912 (m), 901 (m), 861 (m), 833 (m), 819 (w), 798 (w), 778 (m), 756 (vs), 728 (vs), 642 (s), 622 (m), 599 (m), 574 (m), 528 (w), 499 (m), 449 (m), 418 (m) cm–1.
DOI: 10.14272/gaunomjairshha-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C19H22BrN3O2/c1-19(2,3)22-18-17(21-16-8-6-7-9-23(16)18)12-10-14(24-4)15(25-5)11-13(12)20/h6-11,22H,1-5H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) FAB‑MS m/z (%): 407 (21), 405 (59), 404/406 [M+H]+ (100/97), 403 (39), 349 (11), 348 (22), 347 (11), 346 (18), 241 (10).HRMS‑FAB (m/z): [M+H]+ calcd. for C19H23O2N379Br1, 404.0974; found, 404.0972.
DOI: 10.14272/gaunomjairshha-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H22BrN3O2/c1-19(2,3)22-18-17(21-16-8-6-7-9-23(16)18)12-10-14(24-4)15(25-5)11-13(12)20/h6-11,22H,1-5H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C-NMR (126 MHz, CDCl3 [77.2 ppm], ppm) δ = 149.5 (Cq), 148.6 (Cq), 142.0 (Cq), 139.2 (Cq), 129.3 (Cq), 124.6 (Cq), 124.2 (CHAr), 123.8 (CHAr), 117.4 (CHAr), 115.1 (CHAr), 115.0 (CHAr), 112.8 (Cq), 111.4 (CHAr), 56.3 (CH3), 55.9 (CH3), 30.1 (3C, CH3), 27.0 (Cq). Spectrum contains signals of ethyl acetate (171.4, 60.5, 21.0, 14.2 ppm).
DOI: 10.14272/gaunomjairshha-uhfffaoysa-n.1
title: 2-(2-bromo-4,5-dimethoxyphenyl)-N-(tert-butyl)imidazo[1,2-a]pyridin-3-amine
title: InChI=1S/C19H22BrN3O2/c1-19(2,3)22-18-17(21-16-8-6-7-9-23(16)18)12-10-14(24-4)15(25-5)11-13(12)20/h6-11,22H,1-5H3

description: This dataset contains experimental data from a sample (InChI=1S/C19H22BrN3O2/c1-19(2,3)22-18-17(21-16-8-6-7-9-23(16)18)12-10-14(24-4)15(25-5)11-13(12)20/h6-11,22H,1-5H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) fast-atom bombardment mass spectrometry (FABMS) high resolution fast-atom bombardment mass spectrometry (HRFABMS) 1H--1H correlation spectroscopy (1H-1H COSY) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/gaunomjairshha-uhfffaoysa-n/chmo0000726
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ()
title: InChI=1S/C19H22BrN3O2/c1-19(2,3)22-18-17(21-16-8-6-7-9-23(16)18)12-10-14(24-4)15(25-5)11-13(12)20/h6-11,22H,1-5H3

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS‑FAB (m/z): [M + H]+ calcd. for C19H23O2N379Br1, 404.0974; found, 404.0972.
DOI: 10.14272/gaunomjairshha-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C19H22BrN3O2/c1-19(2,3)22-18-17(21-16-8-6-7-9-23(16)18)12-10-14(24-4)15(25-5)11-13(12)20/h6-11,22H,1-5H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/gaunomjairshha-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C19H22BrN3O2/c1-19(2,3)22-18-17(21-16-8-6-7-9-23(16)18)12-10-14(24-4)15(25-5)11-13(12)20/h6-11,22H,1-5H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/gaunomjairshha-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C19H22BrN3O2/c1-19(2,3)22-18-17(21-16-8-6-7-9-23(16)18)12-10-14(24-4)15(25-5)11-13(12)20/h6-11,22H,1-5H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/gaunomjairshha-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H22BrN3O2/c1-19(2,3)22-18-17(21-16-8-6-7-9-23(16)18)12-10-14(24-4)15(25-5)11-13(12)20/h6-11,22H,1-5H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3 [7.26 ppm], ppm) δ = 8.30 (dt, J = 6.9 Hz, J = 1.2 Hz, 1H, CHAr), 7.51 (dd, J = 9.0 Hz, J = 1.1 Hz, 1H, CHAr), 7.17 (s, 1H, CHAr), 7.16 – 7.11 (m, 1H, CHAr), 7.06 (s, 1H, CHAr), 6.78 (td, J = 6.7 Hz, J = 1.2 Hz, 1H, CHAr), 3.93 (s, 3H, OCH3), 3.92 (s, 3H, OCH3), 2.01 (s, 1H, NH), 0.94 (s, 9H, CH3). Spectrum contains signals of ethyl acetate (4.12, 2.05, 1.26 ppm).
DOI: 10.14272/fdkyxfkvwiscil-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H17BrN4/c1-16(2,3)20-15-14(11-6-4-5-7-12(11)17)19-13-10-18-8-9-21(13)15/h4-10,20H,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.2 ppm], ppm) δ = 143.7 (CHAr), 142.0 (Cq), 137.4 (Cq), 135.9 (Cq), 133.1 (CHAr), 132.9 (CHAr), 130.2 (CHAr), 129.1 (CHAr), 127.8 (CHAr), 126.3 (Cq), 122.7 (Cq), 116.7 (CHAr), 56.4 (Cq), 30.1 (3C, CH3).
DOI: 10.14272/fdkyxfkvwiscil-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C16H17BrN4/c1-16(2,3)20-15-14(11-6-4-5-7-12(11)17)19-13-10-18-8-9-21(13)15/h4-10,20H,1-3H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/fdkyxfkvwiscil-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C16H17BrN4/c1-16(2,3)20-15-14(11-6-4-5-7-12(11)17)19-13-10-18-8-9-21(13)15/h4-10,20H,1-3H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3339 (w), 3234 (w), 3067 (w), 2962 (s), 2927 (w), 2866 (w), 1666 (s), 1608 (w), 1596 (w), 1538 (m), 1489 (m), 1463 (s), 1434 (s), 1388 (s), 1363 (vs), 1343 (vs), 1310 (m), 1290 (m), 1261 (m), 1208 (vs), 1160 (s), 1119 (w), 1108 (w), 1041 (w), 1026 (vs), 1013 (s), 946 (w), 916 (m), 871 (w), 850 (w), 813 (vs), 798 (vs), 759 (vs), 748 (vs), 722 (s), 711 (vs), 657 (s), 606 (vs), 585 (s), 523 (s), 465 (s), 438 (s), 416 (vs), 377 (m) cm–1.
DOI: 10.14272/fdkyxfkvwiscil-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C16H17BrN4/c1-16(2,3)20-15-14(11-6-4-5-7-12(11)17)19-13-10-18-8-9-21(13)15/h4-10,20H,1-3H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/fdkyxfkvwiscil-uhfffaoysa-n.1
title: 2-(2-bromophenyl)-N-(tert-butyl)imidazo[1,2-a]pyrazin-3-amine
title: InChI=1S/C16H17BrN4/c1-16(2,3)20-15-14(11-6-4-5-7-12(11)17)19-13-10-18-8-9-21(13)15/h4-10,20H,1-3H3

description: This dataset contains experimental data from a sample (InChI=1S/C16H17BrN4/c1-16(2,3)20-15-14(11-6-4-5-7-12(11)17)19-13-10-18-8-9-21(13)15/h4-10,20H,1-3H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) fast-atom bombardment mass spectrometry (FABMS) high resolution fast-atom bombardment mass spectrometry (HRFABMS) 1H--1H correlation spectroscopy (1H-1H COSY) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/fdkyxfkvwiscil-uhfffaoysa-n/chmo0000726
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ()
title: InChI=1S/C16H17BrN4/c1-16(2,3)20-15-14(11-6-4-5-7-12(11)17)19-13-10-18-8-9-21(13)15/h4-10,20H,1-3H3

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS‑FAB (m/z): [M + H]+ calcd. for C16H18N479Br1, 345.0715; found, 345.0716.
DOI: 10.14272/fdkyxfkvwiscil-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H17BrN4/c1-16(2,3)20-15-14(11-6-4-5-7-12(11)17)19-13-10-18-8-9-21(13)15/h4-10,20H,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3 [7.26 ppm], ppm) δ = 9.00 (d, J = 1.5 Hz, 1H, CHAr), 8.21 (dd, J = 4.7 Hz, J = 1.5 Hz, 1H, CHAr), 7.88 (d, J = 4.7 Hz, 1H, CHAr), 7.66 (dd, J = 8.0 Hz, J = 1.2 Hz, 1H, CHAr), 7.62 (dd, J = 7.7 Hz, J = 1.8 Hz, 1H, CHAr), 7.43 (td, J = 7.5 Hz, J = 1.2 Hz, 1H, CHAr), 7.29 (ddd, J = 8.1 Hz, J = 7.4 Hz, J = 1.7 Hz, 1H), 2.91 (s, 1H, NH), 0.93 (s, 9H, CH3).
DOI: 10.14272/fdkyxfkvwiscil-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C16H17BrN4/c1-16(2,3)20-15-14(11-6-4-5-7-12(11)17)19-13-10-18-8-9-21(13)15/h4-10,20H,1-3H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/fdkyxfkvwiscil-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C16H17BrN4/c1-16(2,3)20-15-14(11-6-4-5-7-12(11)17)19-13-10-18-8-9-21(13)15/h4-10,20H,1-3H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) FAB‑MS m/z (%): 348 (24), 346 (49), 345/347 [M+H]+ (100/96), 344 (24), 291 (21), 290 (29), 289 (23), 288 (27), 95 (8).HRMS‑FAB (m/z): [M+H]+ calcd. for C16H18N479Br1, 345.0715; found, 345.0716.
DOI: 10.14272/hfahlvsltunysc-uhfffaoysa-n/chmo0000763.1
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C19H19N5/c1-2-7-13(8-3-1)21-18-16-14(9-6-11-20-16)17-19(23-18)24-12-5-4-10-15(24)22-17/h4-6,9-13H,1-3,7-8H2,(H,21,23)

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR) ῦ [cm-1] = 3391 (w), 2923 (m), 2851 (m), 1655 (m), 1585 (m), 1520 (s), 1447 (m), 1398 (m), 1375 (m), 1347 (m), 1303 (w), 1252 (m), 1228 (m), 1151 (w), 1112 (w), 1075 (w), 918 (w), 890 (w), 815 (w), 797 (w), 734 (m), 668 (m), 644 (m), 424 (m), 409 (w).
DOI: 10.14272/hfahlvsltunysc-uhfffaoysa-n.2
title: N-Cyclohexylpyrido[1',2':1,2]imidazo[4,5-f][1,7]naphthyridin-5-amine
title: InChI=1S/C19H19N5/c1-2-7-13(8-3-1)21-18-16-14(9-6-11-20-16)17-19(23-18)24-12-5-4-10-15(24)22-17/h4-6,9-13H,1-3,7-8H2,(H,21,23)

description: This dataset contains experimental data from a sample (InChI=1S/C19H19N5/c1-2-7-13(8-3-1)21-18-16-14(9-6-11-20-16)17-19(23-18)24-12-5-4-10-15(24)22-17/h4-6,9-13H,1-3,7-8H2,(H,21,23)). The datasets from the following experiments are available: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) fast-atom bombardment mass spectrometry (FABMS) high resolution fast-atom bombardment mass spectrometry (HRFABMS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 1H--1H correlation spectroscopy (1H-1H COSY) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/hfahlvsltunysc-uhfffaoysa-n/chmo0001150.1
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C19H19N5/c1-2-7-13(8-3-1)21-18-16-14(9-6-11-20-16)17-19(23-18)24-12-5-4-10-15(24)22-17/h4-6,9-13H,1-3,7-8H2,(H,21,23)

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/hfahlvsltunysc-uhfffaoysa-n/chmo0000563.1
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C19H19N5/c1-2-7-13(8-3-1)21-18-16-14(9-6-11-20-16)17-19(23-18)24-12-5-4-10-15(24)22-17/h4-6,9-13H,1-3,7-8H2,(H,21,23)

description: dataset for fast-atom bombardment mass spectrometry (FABMS) FAB-MS m/z (%): 318 [M + H]+ (100), 317 [M]+ (98), 235 (18). HRMS-FAB (m/z): [M + H]+ calcd. for C19H20N5, 318.1719; found, 318.1720.
DOI: 10.14272/hfahlvsltunysc-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H19N5/c1-2-7-13(8-3-1)21-18-16-14(9-6-11-20-16)17-19(23-18)24-12-5-4-10-15(24)22-17/h4-6,9-13H,1-3,7-8H2,(H,21,23)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3) δ [ppm] = 152.1 (CAr), 147.0 (CHAr), 144.1 (CAr), 135.3 (CAr), 135.2 (CAr), 130.7 (CHAr), 126.4 (CAr), 125.8 (CHAr), 125.3 (CHAr), 123.4 (CHAr), 123.4 (CAr), 117.7 (CHAr), 111.0 (CHAr), 49.6 (CH), 33.1 (2C, CH2), 26.1 (2C, CH2), 25.3 (CH2). Spectrum contains signals of tautomer and H-grease.
DOI: 10.14272/hfahlvsltunysc-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H19N5/c1-2-7-13(8-3-1)21-18-16-14(9-6-11-20-16)17-19(23-18)24-12-5-4-10-15(24)22-17/h4-6,9-13H,1-3,7-8H2,(H,21,23)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3) δ [ppm] = 8.84 (dd, J = 8.2 Hz, J = 1.9 Hz, 1H, CHAr), 8.76 (dd, J = 4.4 Hz, J = 1.7 Hz, 1H, CHAr), 8.60 (d, J = 6.9 Hz, 1H, CHAr), 7.68–7.62 (m, 1H, CHAr), 7.31–7.20 (m, 1H, CHAr), 7.06 (d, J = 8.1 Hz, 1H, CHAr), 6.85 (t, J = 6.7 Hz, 1H, CHAr), 5.49 (d, J = 60.5 Hz, 1H, NH), 4.24 (dtt, J = 10.0 Hz, J = 7.7 Hz, J = 4.0 Hz, 1H, CH), 2.38–2.13 (m, 2H, CH2), 1.85 (dt, J = 12.4 Hz, J = 3.8 Hz, 2H, CH2), 1.70 (ddq, J = 13.5 Hz, J = 8.4 Hz, J = 4.0 Hz, 2H, CH2), 1.59–1.50 (m, 2H, CH2), 1.50–1.41 (m, 2H, CH2).Spectrum contains signals of tautomers and H-grease.
DOI: 10.14272/hfahlvsltunysc-uhfffaoysa-n/chmo0001146.1
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C19H19N5/c1-2-7-13(8-3-1)21-18-16-14(9-6-11-20-16)17-19(23-18)24-12-5-4-10-15(24)22-17/h4-6,9-13H,1-3,7-8H2,(H,21,23)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/hfahlvsltunysc-uhfffaoysa-n/chmo0001148.1
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C19H19N5/c1-2-7-13(8-3-1)21-18-16-14(9-6-11-20-16)17-19(23-18)24-12-5-4-10-15(24)22-17/h4-6,9-13H,1-3,7-8H2,(H,21,23)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/hfahlvsltunysc-uhfffaoysa-n/chmo0000726.1
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ()
title: InChI=1S/C19H19N5/c1-2-7-13(8-3-1)21-18-16-14(9-6-11-20-16)17-19(23-18)24-12-5-4-10-15(24)22-17/h4-6,9-13H,1-3,7-8H2,(H,21,23)

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS-FAB (m/z): [M + H]+ calcd. for C19H20N5, 318.1719; found, 318.1720.
DOI: 10.14272/sfyoeomjocguae-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N-tert-butyl-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-8-amine)
title: InChI=1S/C18H18N4/c1-18(2,3)21-16-13-9-5-4-8-12(13)15-17(20-16)22-11-7-6-10-14(22)19-15/h4-11H,1-3H3,(H,20,21)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.2 ppm], ppm) δ = 151.3 (Cq), 143.8 (Cq), 134.4 (Cq), 131.4 (Cq), 130.2 (CHAr), 126.0 (CHAr), 125.7 (CHAr), 125.0 (Cq), 123.3 (CHAr), 123.2 (CHAr), 122.8 (CHAr), 119.5 (Cq), 117.7 (CHAr), 111.0 (CHAr), 52.3 (Cq), 29.2 (3C, CH3).Spectrum contains signals of ethyl acetate (171.4, 60.5, 21.0, 14.2 ppm) and H-grease.