cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/rgrcdezdhrbrjv-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H22N4O2/c1-20(2,3)23-18-13-11-15(26-5)14(25-4)10-12(13)17-19(22-18)24-9-7-6-8-16(24)21-17/h6-11H,1-5H3,(H,22,23)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.2 ppm], ppm) δ [ppm] = 152.4 (Cq), 150.3 (Cq), 148.6 (Cq), 143.6 (Cq), 133.8 (Cq), 127.0 (Cq), 125.9 (CHAr), 125.0 (Cq), 123.2 (CHAr), 117.3 (CHAr), 113.6 (Cq), 110.7 (CHAr), 103.6 (CHAr), 102.9 (CHAr), 56.5 (CH3), 56.3 (CH3), 52.3 (Cq), 29.3 (3C, CH3).Spectrum contains impurities of DMF (162.6, 36.5, 31.5 ppm).
DOI: 10.14272/rgrcdezdhrbrjv-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H22N4O2/c1-20(2,3)23-18-13-11-15(26-5)14(25-4)10-12(13)17-19(22-18)24-9-7-6-8-16(24)21-17/h6-11H,1-5H3,(H,22,23)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm], ppm) δ = 8.56 (dt, J = 6.8 Hz, J = 1.2 Hz, 1H, CHAr), 7.97 (d, J = 6.7 Hz, 1H, CHAr), 7.65 (dt, J = 9.1, 1.1 Hz, 1H, CHAr), 7.24 (ddd, J = 9.2 Hz, J = 6.6 Hz, J = 1.4 Hz, 1H, CHAr), 7.11 (s, 1H, CHAr), 6.83 (td, J = 6.7, 1.1 Hz, 1H, CHAr), 5.04 (s, 1H, NH), 4.07 (s, 3H, OCH3), 4.01 (s, 3H, OCH3), 1.67 (s, 9H, CH3).Spectrum contains impurities of DMF (8.02, 2.96, 2.88 ppm). The yield has been corrected accordingly.
DOI: 10.14272/bxfguourkqxmmo-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C18H21BrN4O2/c1-18(2,3)22-17-16(21-15-10-20-6-7-23(15)17)11-8-13(24-4)14(25-5)9-12(11)19/h6-10,22H,1-5H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/bxfguourkqxmmo-uhfffaoysa-n/chmo0000563.1
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C18H21BrN4O2/c1-18(2,3)22-17-16(21-15-10-20-6-7-23(15)17)11-8-13(24-4)14(25-5)9-12(11)19/h6-10,22H,1-5H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) FAB‑MS m/z (%): 408 (21), 407 [M(81Br) + H]+ (98), 406 (61), 405 [M(79Br) + H]+ (100), 404 (42), 350 (20), 349 (13), 348 (19), 307 (18), 242 (12), 155 (20), 154 (69), 138 (23), 137 (43), 136 (43), 107 (14), 89 (12)
DOI: 10.14272/bxfguourkqxmmo-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C18H21BrN4O2/c1-18(2,3)22-17-16(21-15-10-20-6-7-23(15)17)11-8-13(24-4)14(25-5)9-12(11)19/h6-10,22H,1-5H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/bxfguourkqxmmo-uhfffaoysa-n.2
title: 2-(2-bromo-4,5-dimethoxyphenyl)-N-(tert-butyl)imidazo[1,2-a]pyrazin-3-amine
title: InChI=1S/C18H21BrN4O2/c1-18(2,3)22-17-16(21-15-10-20-6-7-23(15)17)11-8-13(24-4)14(25-5)9-12(11)19/h6-10,22H,1-5H3

description: This dataset contains experimental data from a sample (InChI=1S/C18H21BrN4O2/c1-18(2,3)22-17-16(21-15-10-20-6-7-23(15)17)11-8-13(24-4)14(25-5)9-12(11)19/h6-10,22H,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/bxfguourkqxmmo-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H21BrN4O2/c1-18(2,3)22-17-16(21-15-10-20-6-7-23(15)17)11-8-13(24-4)14(25-5)9-12(11)19/h6-10,22H,1-5H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3) δ [ppm] = 150.0 (Cq), 148.8 (Cq), 141.9 (Cq), 137.4 (Cq), 132.7 (CHAr), 129.1 (CHAr), 128.1 (Cq), 126.1 (Cq), 116.6 (CHAr), 115.2 (CHAr), 114.9 (CHAr), 112.8 (Cq), 60.5 (Cq), 56.4 (CH3), 56.3 (CH3), 30.1 (3C, CH3).
DOI: 10.14272/bxfguourkqxmmo-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C18H21BrN4O2/c1-18(2,3)22-17-16(21-15-10-20-6-7-23(15)17)11-8-13(24-4)14(25-5)9-12(11)19/h6-10,22H,1-5H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/bxfguourkqxmmo-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H21BrN4O2/c1-18(2,3)22-17-16(21-15-10-20-6-7-23(15)17)11-8-13(24-4)14(25-5)9-12(11)19/h6-10,22H,1-5H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3) δ [ppm] = 8.98 (d, J = 1.5 Hz, 1H, CHAr), 8.20 (dd, J = 4.7 Hz, J = 1.5 Hz, 1H, CHAr), 7.87 (d, J = 4.7 Hz, 1H, CHAr), 7.13 (s, 1H, CHAr), 7.08 (s, 1H, CHAr), 3.92 (s, 3H, OCH3), 3.90 (s, 3H, OCH3), 3.32 (s, 1H, NH), 0.94 (s, 9H, CH3).
DOI: 10.14272/bxfguourkqxmmo-uhfffaoysa-n/chmo0000726.1
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ()
title: InChI=1S/C18H21BrN4O2/c1-18(2,3)22-17-16(21-15-10-20-6-7-23(15)17)11-8-13(24-4)14(25-5)9-12(11)19/h6-10,22H,1-5H3

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS‑FAB (m/z): [M + H]+ calcd. for C18H22O2N479Br1, 405.0926; found, 405.0928.
DOI: 10.14272/bxfguourkqxmmo-uhfffaoysa-n/chmo0000763.1
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C18H21BrN4O2/c1-18(2,3)22-17-16(21-15-10-20-6-7-23(15)17)11-8-13(24-4)14(25-5)9-12(11)19/h6-10,22H,1-5H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3336 (w), 3119 (vw), 2962 (w), 2931 (w), 1735 (w), 1670 (vw), 1605 (w), 1537 (w), 1500 (vs), 1462 (s), 1441 (m), 1408 (s), 1349 (vs), 1329 (m), 1289 (w), 1248 (vs), 1215 (vs), 1203 (vs), 1173 (vs), 1112 (w), 1018 (s), 952 (m), 936 (w), 915 (w), 858 (s), 823 (s), 799 (w), 779 (s), 754 (w), 721 (w), 700 (w), 669 (w), 646 (m), 626 (m), 611 (s), 584 (m), 561 (w), 448 (w), 421 (m) cm–1.
DOI: 10.14272/ligytkhhutxhba-uhfffaoysa-n/chmo0000563.1
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C22H24N4O2/c1-27-17-12-15-16(13-18(17)28-2)21(23-14-8-4-3-5-9-14)25-22-20(15)24-19-10-6-7-11-26(19)22/h6-7,10-14H,3-5,8-9H2,1-2H3,(H,23,25)

description: dataset for fast-atom bombardment mass spectrometry (FABMS) FAB-MS m/z (%): 378 (19), 377 (81), 376 [M+H]+ (100), 375 (13), 294 (8), 154 (14), 137 (9), 136 (11).HRMS-FAB (m/z): [M+H]+ calcd. for C22H24O2N4, 376.1899; found, 376.1893.
DOI: 10.14272/ligytkhhutxhba-uhfffaoysa-n/chmo0000726.1
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ()
title: InChI=1S/C22H24N4O2/c1-27-17-12-15-16(13-18(17)28-2)21(23-14-8-4-3-5-9-14)25-22-20(15)24-19-10-6-7-11-26(19)22/h6-7,10-14H,3-5,8-9H2,1-2H3,(H,23,25)

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS-FAB (m/z): [M + H]+ calcd. for C22H24O2N4, 376.1899; found, 376.1893.
DOI: 10.14272/ligytkhhutxhba-uhfffaoysa-n/chmo0001148.1
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C22H24N4O2/c1-27-17-12-15-16(13-18(17)28-2)21(23-14-8-4-3-5-9-14)25-22-20(15)24-19-10-6-7-11-26(19)22/h6-7,10-14H,3-5,8-9H2,1-2H3,(H,23,25)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/ligytkhhutxhba-uhfffaoysa-n/chmo0001146.1
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C22H24N4O2/c1-27-17-12-15-16(13-18(17)28-2)21(23-14-8-4-3-5-9-14)25-22-20(15)24-19-10-6-7-11-26(19)22/h6-7,10-14H,3-5,8-9H2,1-2H3,(H,23,25)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ligytkhhutxhba-uhfffaoysa-n.2
title: N-cyclohexyl-2,3-dimethoxypyrido[2',1':2,3]imidazo[4,5-c]isoquinolin-5-amine
title: InChI=1S/C22H24N4O2/c1-27-17-12-15-16(13-18(17)28-2)21(23-14-8-4-3-5-9-14)25-22-20(15)24-19-10-6-7-11-26(19)22/h6-7,10-14H,3-5,8-9H2,1-2H3,(H,23,25)

description: This dataset contains experimental data from a sample (InChI=1S/C22H24N4O2/c1-27-17-12-15-16(13-18(17)28-2)21(23-14-8-4-3-5-9-14)25-22-20(15)24-19-10-6-7-11-26(19)22/h6-7,10-14H,3-5,8-9H2,1-2H3,(H,23,25)). 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/ligytkhhutxhba-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H24N4O2/c1-27-17-12-15-16(13-18(17)28-2)21(23-14-8-4-3-5-9-14)25-22-20(15)24-19-10-6-7-11-26(19)22/h6-7,10-14H,3-5,8-9H2,1-2H3,(H,23,25)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3) δ [ppm] = 152.6 (Cq), 150.6 (Cq), 148.7 (Cq), 143.3 (Cq), 134.1 (Cq), 126.8 (Cq), 126.2 (CHAr), 124.8 (Cq), 123.4 (CHAr), 117.1 (CHAr), 113.2 (Cq), 111.0 (CHAr), 103.5 (CHAr), 103.0 (CHAr), 56.5 (CH3), 56.4 (CH3), 50.5 (CH), 33.5 (2C, CH2), 26.2 (CH2), 25.5 (2C, CH2).
DOI: 10.14272/ligytkhhutxhba-uhfffaoysa-n/chmo0001150.1
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C22H24N4O2/c1-27-17-12-15-16(13-18(17)28-2)21(23-14-8-4-3-5-9-14)25-22-20(15)24-19-10-6-7-11-26(19)22/h6-7,10-14H,3-5,8-9H2,1-2H3,(H,23,25)

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/ligytkhhutxhba-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H24N4O2/c1-27-17-12-15-16(13-18(17)28-2)21(23-14-8-4-3-5-9-14)25-22-20(15)24-19-10-6-7-11-26(19)22/h6-7,10-14H,3-5,8-9H2,1-2H3,(H,23,25)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3) δ [ppm] = 8.60 (d, J = 6.8 Hz, 1H, CHAr), 7.99 (s, 1H, CHAr), 7.69 (d, J = 9.1 Hz, 1H, CHAr), 7.27 (t, J = 7.2 Hz, 1H, CHAr), 7.19 (s, 1H, CHAr), 6.87 (td, J = 6.8 Hz, J = 1.1 Hz, 1H, CHAr), 5.14 (d, J = 6.3 Hz, 1H, NH), 4.38–4.25 (m, 1H, CH), 4.08 (s, 3H, OCH3), 4.01 (s, 3H, OCH3), 2.28 (dd, J = 12.5 Hz, J = 3.9 Hz, 2H, CH2), 1.84 (dt, J = 13.6 Hz, J = 3.8 Hz, 2H, CH2), 1.73 (dt, J = 12.9 Hz, J = 3.7 Hz, 1H, CH2), 1.59–1.45 (m, 2H, CH2), 1.43–1.26 (m, 3H, CH2). Spectrum contains signals of tautomers.
DOI: 10.14272/ligytkhhutxhba-uhfffaoysa-n/chmo0000763.1
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C22H24N4O2/c1-27-17-12-15-16(13-18(17)28-2)21(23-14-8-4-3-5-9-14)25-22-20(15)24-19-10-6-7-11-26(19)22/h6-7,10-14H,3-5,8-9H2,1-2H3,(H,23,25)

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3223 (w), 2999 (w), 2925 (m), 2850 (w), 1731 (w), 1621 (w), 1589 (m), 1568 (m), 1547 (s), 1520 (m), 1503 (s), 1487 (vs), 1459 (m), 1432 (vs), 1385 (s), 1370 (m), 1351 (s), 1322 (m), 1290 (m), 1252 (vs), 1215 (vs), 1203 (vs), 1179 (vs), 1146 (s), 1112 (m), 1067 (s), 1047 (m), 1033 (m), 1004 (m), 993 (m), 938 (w), 929 (w), 888 (w), 864 (m), 849 (m), 824 (s), 803 (w), 779 (m), 748 (vs), 735 (s), 652 (m), 626 (s), 589 (m), 572 (m), 557 (m), 534 (w), 513 (w), 466 (w), 452 (w), 414 (m), 388 (w), 378 (w) cm–1.
DOI: 10.14272/oqaljckhbahwfs-uhfffaoysa-n/chmo0000563.3
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C21H23N5O2/c1-27-16-10-14-15(11-17(16)28-2)20(23-13-6-4-3-5-7-13)25-21-19(14)24-18-12-22-8-9-26(18)21/h8-13H,3-7H2,1-2H3,(H,23,25)

description: dataset for fast-atom bombardment mass spectrometry (FABMS) HRMS-FAB (m/z): [M + H]+ calcd. for C21H24O2N5, 378.1925; found, 378.1923.
DOI: 10.14272/oqaljckhbahwfs-uhfffaoysa-n/chmo0000563.2
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C21H23N5O2/c1-27-16-10-14-15(11-17(16)28-2)20(23-13-6-4-3-5-7-13)25-21-19(14)24-18-12-22-8-9-26(18)21/h8-13H,3-7H2,1-2H3,(H,23,25)

description: dataset for fast-atom bombardment mass spectrometry (FABMS) FAB-MS m/z (%): 379 (29), 378 [M+ H]+ (100), 377 (56), 376 (11), 362 (7), 296 (15), 295 (20), 280 (12), 133 (11).
DOI: 10.14272/oqaljckhbahwfs-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C21H23N5O2/c1-27-16-10-14-15(11-17(16)28-2)20(23-13-6-4-3-5-7-13)25-21-19(14)24-18-12-22-8-9-26(18)21/h8-13H,3-7H2,1-2H3,(H,23,25)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 152.7 (Cq), 151.9 (Cq), 149.4 (Cq), 143.9 (Cq), 138.1 (Cq), 134.0 (Cq), 127.6 (CHAr), 127.4 (CHAr), 127.0 (CHAr), 115.9 (CHAr), 114.1 (CHAr), 103.8 (Cq), 103.1 (Cq), 56.5 (CH3), 56.3 (CH3), 50.5 (CH), 33.3 (2C, CH2), 26.0 (CH2), 25.4 (2C, CH2). Spectrum contains signals of tautomers and N-ethylacetamide.
DOI: 10.14272/oqaljckhbahwfs-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C21H23N5O2/c1-27-16-10-14-15(11-17(16)28-2)20(23-13-6-4-3-5-7-13)25-21-19(14)24-18-12-22-8-9-26(18)21/h8-13H,3-7H2,1-2H3,(H,23,25)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 9.11 (d, J = 1.6 Hz, 1H, CHAr), 8.41 (dd, J = 4.6 Hz, J = 1.6 Hz, 1H, CHAr), 7.93 (s, 1H, CHAr), 7.87 (d, J = 4.6 Hz, 1H, CHAr), 7.20 (s, 1H, CHAr), 5.41 (d, J = 7.2 Hz, 1H, NH), 4.29 (dtd, J = 10.7 Hz, J = 6.9 Hz, J = 3.6 Hz, 1H), 4.05 (s, 3H, OCH3), 3.98 (s, 3H, OCH3), 2.24 (dd, J = 12.4 Hz, J = 3.9 Hz, 2H, CH2), 1.86–1.80 (m, 2H, CH2), 1.71 (dt, J = 13.2 Hz, J = 3.7 Hz, 1H, CH2), 1.60–1.43 (m, 2H, CH2), 1.42–1.25 (m, 3H, CH2). Spectrum contains signals of tautomers and N-ethylacetamide.
DOI: 10.14272/oqaljckhbahwfs-uhfffaoysa-n.2
title: N-cyclohexyl-2,3-dimethoxypyrazino[2',1':2,3]imidazo[4,5-c]isoquinolin-5-amine
title: InChI=1S/C21H23N5O2/c1-27-16-10-14-15(11-17(16)28-2)20(23-13-6-4-3-5-7-13)25-21-19(14)24-18-12-22-8-9-26(18)21/h8-13H,3-7H2,1-2H3,(H,23,25)

description: This dataset contains experimental data from a sample (InChI=1S/C21H23N5O2/c1-27-16-10-14-15(11-17(16)28-2)20(23-13-6-4-3-5-7-13)25-21-19(14)24-18-12-22-8-9-26(18)21/h8-13H,3-7H2,1-2H3,(H,23,25)). The datasets from the following experiments are available: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) fast-atom bombardment mass spectrometry (FABMS) fast-atom bombardment mass spectrometry (FABMS) 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/oqaljckhbahwfs-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C21H23N5O2/c1-27-16-10-14-15(11-17(16)28-2)20(23-13-6-4-3-5-7-13)25-21-19(14)24-18-12-22-8-9-26(18)21/h8-13H,3-7H2,1-2H3,(H,23,25)

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/oqaljckhbahwfs-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C21H23N5O2/c1-27-16-10-14-15(11-17(16)28-2)20(23-13-6-4-3-5-7-13)25-21-19(14)24-18-12-22-8-9-26(18)21/h8-13H,3-7H2,1-2H3,(H,23,25)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/oqaljckhbahwfs-uhfffaoysa-n/chmo0000763.1
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C21H23N5O2/c1-27-16-10-14-15(11-17(16)28-2)20(23-13-6-4-3-5-7-13)25-21-19(14)24-18-12-22-8-9-26(18)21/h8-13H,3-7H2,1-2H3,(H,23,25)

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3408 (w), 3312 (w), 2924 (m), 2850 (m), 1615 (w), 1574 (s), 1540 (s), 1486 (vs), 1432 (vs), 1381 (s), 1346 (s), 1282 (s), 1248 (vs), 1205 (vs), 1180 (vs), 1069 (s), 1027 (m), 1006 (s), 999 (s), 856 (s), 826 (m), 786 (vs), 626 (vs), 599 (s), 412 (s), 377 (s) cm–1.
DOI: 10.14272/oqaljckhbahwfs-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C21H23N5O2/c1-27-16-10-14-15(11-17(16)28-2)20(23-13-6-4-3-5-7-13)25-21-19(14)24-18-12-22-8-9-26(18)21/h8-13H,3-7H2,1-2H3,(H,23,25)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/gaunomjairshha-uhfffaoysa-n/chmo0000726.1
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/chmo0001150.1
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.2
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/chmo0001146.1
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/chmo0000563.1
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), 404/406 [M+H]+ (100/97), 405 (59), 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/chmo0001148.1
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/chmo0000595.1
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) δ [ppm] = 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), 60.5 (Cq), 56.3 (CH3), 55.9 (CH3), 30.1 (3C, CH3).Spectrum contains signals of ethyl acetate (171.4, 60.5, 21.0, 14.2 ppm).
DOI: 10.14272/gaunomjairshha-uhfffaoysa-n/chmo0000763.1
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/chmo0000593.1
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) δ [ppm] = 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), 3.92–3.85 (m, 6H, 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/udiatbzhgylncj-uhfffaoysa-n
title: N-(tert-Butyl)pyrazino[2',1':2,3]imidazo[4,5-c]isoquinolin-5-amine
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: This dataset contains experimental data from a sample (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)). 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) 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) 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/udiatbzhgylncj-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
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 attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 3418 (w), 2965 (m), 2918 (w), 2868 (w), 1728 (w), 1613 (w), 1608 (vw), 1572 (vs), 1538 (vs), 1524 (s), 1496 (s), 1487 (s), 1476 (vs), 1451 (s), 1435 (m), 1421 (m), 1383 (m), 1370 (s), 1356 (m), 1346 (m), 1322 (m), 1299 (s), 1286 (m), 1269 (s), 1256 (vs), 1213 (vs), 1179 (m), 1171 (m), 1152 (s), 1128 (m), 1102 (m), 1094 (m), 1079 (m), 1030 (m), 1009 (m), 929 (m), 892 (w), 867 (w), 798 (m), 765 (vs), 738 (m), 711 (s), 698 (m), 670 (vs), 656 (s), 633 (vs), 595 (vs), 561 (m), 523 (vs), 480 (m), 442 (s), 419 (m), 412 (m), 390 (s) cm–1. IR (ATR, ṽ) = 3418 (w), 2965 (m), 2918 (w), 2868 (w), 1728 (w), 1613 (w), 1608 (vw), 1572 (vs), 1538 (vs), 1524 (s), 1496 (s), 1487 (s), 1476 (vs), 1451 (s), 1435 (m), 1421 (m), 1383 (m), 1370 (s), 1356 (m), 1346 (m), 1322 (m), 1299 (s), 1286 (m), 1269 (s), 1256 (vs), 1213 (vs), 1179 (m), 1171 (m), 1152 (s), 1128 (m), 1102 (m), 1094 (m), 1079 (m), 1030 (m), 1009 (m), 929 (m), 892 (w), 867 (w), 798 (m), 765 (vs), 738 (m), 711 (s), 698 (m), 670 (vs), 656 (s), 633 (vs), 595 (vs), 561 (m), 523 (vs), 480 (m), 442 (s), 419 (m), 412 (m), 390 (s) cm–1.