Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(C#Cc1ccc(C)cc1)NC(=O)c1ccccc1 | 3 | 3 | [0.15050707 0.17509767 0.39905085 0.25390627] | [0.14802163 0.26914065 0.84725811 0.33984379] | 13C NMR | 101 MHz | CDCl3 | 166.5, 139.7, 132.8, 132.5, 131.9, 129.2, 128.8, 127.3, 123.1 (q, J = 281.8 Hz), 117.9, 86.4, 78.4 (d, J = 2.4 Hz), 44.6 (q, J = 36.0 Hz), 21.5 | null | [(166.5, None, None), (139.7, None, None), (132.8, None, None), (132.5, None, None), (131.9, None, None), (129.2, None, None), (128.8, None, None), (127.3, None, None), (123.1, 'q', 281.8), (117.9, None, None), (86.4, None, None), (78.4, 'd', 2.4), (44.6, 'q', 36.0), (21.5, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(C#Cc1ccc(F)cc1)NC(=O)c1ccccc1 | 3 | 3 | [0.1502309 0.65703128 0.38993757 0.73515628] | [0.1474693 0.75156256 0.84615348 0.82187506] | 1H NMR | 400 MHz | CDCl3 | 7.88-7.79 (m, 2H), 7.62-7.53 (m, 1H), 7.53-7.42 (m, 4H), 7.10-6.98 (m, 2H), 6.58 (d, J = 9.3 Hz, 1H), 5.97 (dq, J = 9.3, 6.5 Hz, 1H) | null | [('m', [], '2H', 7.88, 7.79), ('m', [], '1H', 7.62, 7.53), ('m', [], '4H', 7.53, 7.42), ('m', [], '2H', 7.1, 6.98), ('d', ['9.3Hz'], '1H', 6.58, 6.58), ('dq', ['9.3Hz', '6.5Hz'], '1H', 5.97, 5.97)] | 11 | 7 | 11 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(C#Cc1ccccc1Cl)NC(=O)c1ccccc1 | 4 | 4 | [0.1509213 0.31464844 0.36839711 0.3916016 ] | [0.14802163 0.40859376 0.84670582 0.47890626] | 1H NMR | 400 MHz | CDCl3 | 7.88-7.81 (m, 2H), 7.63-7.54 (m, 1H), 7.57-7.43 (m, 4H), 7.39-7.32 (m, 2H), 6.51 (d, J = 9.3 Hz, 1H), 5.97 (dq, J = 9.3, 6.5 Hz, 1H) | null | [('m', [], '2H', 7.88, 7.81), ('m', [], '1H', 7.63, 7.54), ('m', [], '4H', 7.57, 7.43), ('m', [], '2H', 7.39, 7.32), ('d', ['9.3Hz'], '1H', 6.51, 6.51), ('dq', ['9.3Hz', '6.5Hz'], '1H', 5.97, 5.97)] | 11 | 9 | 11 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(C#Cc1ccccc1Cl)NC(=O)c1ccccc1 | 4 | 4 | [0.1509213 0.31464844 0.36839711 0.3916016 ] | [0.14802163 0.40859376 0.84670582 0.47890626] | 19F NMR | 376 MHz | CDCl3 | -75.74 | null | [(-75.74, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(C#Cc1ccc(Br)cc1)NC(=O)c1ccccc1 | 4 | 5 | [0.1502309 0.75859378 0.39877468 0.83750006] | [0.14802163 0.09306641 0.20021582 0.10810548] | 1H NMR | 400 MHz | CDCl3 | 7.87-7.81 (m, 2H), 7.62-7.55 (m, 1H), 7.49 (m, 4H), 7.41-7.30 (m, 2H), 6.50 (d, J = 9.2 Hz, 1H), 5.97 (dq, J = 9.2, 6.5 Hz, 1H) | null | [('m', [], '2H', 7.87, 7.81), ('m', [], '1H', 7.62, 7.55), ('m', [], '4H', 7.49, 7.49), ('m', [], '2H', 7.41, 7.3), ('d', ['9.2Hz'], '1H', 6.5, 6.5), ('dq', ['9.2Hz', '6.5Hz'], '1H', 5.97, 5.97)] | 11 | 7 | 11 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(C#Cc1ccc(Br)cc1)NC(=O)c1ccccc1 | 4 | 5 | [0.1502309 0.75859378 0.39877468 0.83750006] | [0.14802163 0.09306641 0.20021582 0.10810548] | 19F NMR | 376 MHz | CDCl3 | -75.76 | null | [(-75.76, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(C#Cc1ccc(Br)cc1)NC(=O)c1ccccc1 | 4 | 5 | [0.1502309 0.75859378 0.39877468 0.83750006] | [0.14802163 0.09306641 0.20021582 0.10810548] | 13C NMR | 101 MHz | CDCl3 | 166.4, 132.7, 132.5, 132.1, 129.4, 128.8, 128.4, 127.3, 123.1 (q, J = 281.8 Hz), 121.0, 86.2, 79.0, 44.6 (q, J = 36.0 Hz) | null | [(166.4, None, None), (132.7, None, None), (132.5, None, None), (132.1, None, None), (129.4, None, None), (128.8, None, None), (128.4, None, None), (127.3, None, None), (123.1, 'q', 281.8), (121.0, None, None), (86.2, None, None), (79.0, None, None), (44.6, 'q', 36.0)] | 17 | 13 | 13 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(C#Cc1ccc(Br)cc1)NC(=O)c1ccccc1 | 4 | 5 | [0.1502309 0.75859378 0.39877468 0.83750006] | [0.14802163 0.09306641 0.20021582 0.10810548] | 13C NMR | 101 MHz | CDCl3 | 166.4, 132.6, 132.1, 129.5, 128.9, 128.5, 127.3, 123.1 (q, J = 283.8 Hz), 120.9, 86.2, 79.1, 44.6 (d, J = 36.3 Hz) | null | [(166.4, None, None), (132.6, None, None), (132.1, None, None), (129.5, None, None), (128.9, None, None), (128.5, None, None), (127.3, None, None), (123.1, 'q', 283.8), (120.9, None, None), (86.2, None, None), (79.1, None, None), (44.6, 'd', 36.3)] | 17 | 13 | 12 |
10.1021_acs.orglett.4c02730 | C(=O)(OC)c1ccc(C#CC(NC(=O)c2ccccc2)C(F)(F)F)cc1 | 5 | 5 | [0.15078323 0.42500001 0.42915225 0.50625001] | [0.14802163 0.51953129 0.84725811 0.58984379] | 1H NMR | 400 MHz | CDCl3 | 8.12-7.97 (m, 2H), 7.89-7.81 (m, 2H), 7.67-7.45 (m, 5H), 6.53 (d, J = 9.5 Hz, 1H), 6.07-5.95 (m, 1H), 3.93 (s, 3H) | null | [('m', [], '2H', 8.12, 7.97), ('m', [], '2H', 7.89, 7.81), ('m', [], '5H', 7.67, 7.45), ('d', ['9.5Hz'], '1H', 6.53, 6.53), ('m', [], '1H', 6.07, 5.95), ('s', [], '3H', 3.93, 3.93)] | 14 | 8 | 14 |
10.1021_acs.orglett.4c02730 | C(=O)(OC)c1ccc(C#CC(NC(=O)c2ccccc2)C(F)(F)F)cc1 | 5 | 5 | [0.15078323 0.42500001 0.42915225 0.50625001] | [0.14802163 0.51953129 0.84725811 0.58984379] | 19F NMR | 376 MHz | CDCl3 | -75.67 | null | [(-75.67, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.4c02730 | C(=O)(OC)c1ccc(C#CC(NC(=O)c2ccccc2)C(F)(F)F)cc1 | 5 | 5 | [0.15078323 0.42500001 0.42915225 0.50625001] | [0.14802163 0.51953129 0.84725811 0.58984379] | 13C NMR | 101 MHz | CDCl3 | 166.5, 164.4, 161.9, 134.1 (d, J = 8.6 Hz), 132.7, 132.6, 128.8, 127.3, 123.07 (d, J = 281.8 Hz), 117.1 (d, J = 3.6 Hz), 115.8 (d, J = 22.2 Hz), 85.1, 78.9, 44.5 (q, J = 36.0 Hz) | null | [(166.5, None, None), (164.4, None, None), (161.9, None, None), (134.1, 'd', 8.6), (132.7, None, None), (132.6, None, None), (128.8, None, None), (127.3, None, None), (123.07, 'd', 281.8), (117.1, 'd', 3.6), (115.8, 'd', 22.2), (85.1, None, None), (78.9, None, None), (44.5, 'q', 36.0)] | 19 | 15 | 14 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(C#Cc1cccnc1)NC(=O)c1ccccc1 | 6 | 6 | [0.15078323 0.09111328 0.36839711 0.17001953] | [0.14802163 0.18652346 0.84615348 0.25644533] | 1H NMR | 400 MHz | CDCl3 | 7.88-7.81 (m, 2H), 7.63-7.54 (m, 1H), 7.57-7.43 (m, 4H), 7.39-7.32 (m, 2H), 6.51 (d, J = 9.3 Hz, 1H), 5.97 (dq, J = 9.3, 6.5 Hz, 1H) | null | [('m', [], '2H', 7.88, 7.81), ('m', [], '1H', 7.63, 7.54), ('m', [], '4H', 7.57, 7.43), ('m', [], '2H', 7.39, 7.32), ('d', ['9.3Hz'], '1H', 6.51, 6.51), ('dq', ['9.3Hz', '6.5Hz'], '1H', 5.97, 5.97)] | 11 | 9 | 11 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(C#Cc1cccnc1)NC(=O)c1ccccc1 | 6 | 6 | [0.15078323 0.09111328 0.36839711 0.17001953] | [0.14802163 0.18652346 0.84615348 0.25644533] | 19F NMR | 376 MHz | CDCl3 | -75.74 | null | [(-75.74, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(C#Cc1cccnc1)NC(=O)c1ccccc1 | 6 | 6 | [0.15078323 0.09111328 0.36839711 0.17001953] | [0.14802163 0.18652346 0.84615348 0.25644533] | 13C NMR | 101 MHz | CDCl3 | 166.4, 132.7, 132.5, 132.1, 129.4, 128.8, 128.4, 127.3, 123.1 (q, J = 281.8 Hz), 121.0, 86.2, 79.0, 44.6 (q, J = 36.0 Hz) | null | [(166.4, None, None), (132.7, None, None), (132.5, None, None), (132.1, None, None), (129.4, None, None), (128.8, None, None), (128.4, None, None), (127.3, None, None), (123.1, 'q', 281.8), (121.0, None, None), (86.2, None, None), (79.0, None, None), (44.6, 'q', 36.0)] | 16 | 14 | 13 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(C#Cc1cccs1)NC(=O)c1ccccc1 | 6 | 6 | [0.15064514 0.54921876 0.35845537 0.61796878] | [0.14802163 0.63984379 0.84615348 0.71015629] | 1H NMR | 400 MHz | CDCl3 | 7.63 (dd, J = 3.7, 1.1 Hz, 1H), 7.58 (dd, J = 5.0, 1.1 Hz, 1H), 7.51-7.44 (m, 2H), 7.35 (m, 3H), 7.13 (dd, J = 5.0, 3.7 Hz, 1H), 6.41 (m, 1H), 5.98-5.87 (m, 1H) | null | [('dd', ['3.7Hz', '1.1Hz'], '1H', 7.63, 7.63), ('dd', ['5.0Hz', '1.1Hz'], '1H', 7.58, 7.58), ('m', [], '2H', 7.51, 7.44), ('m', [], '3H', 7.35, 7.35), ('dd', ['5.0Hz', '3.7Hz'], '1H', 7.13, 7.13), ('m', [], '1H', 6.41, 6.41), ('m', [], '1H', 5.98, 5.87)] | 10 | 8 | 10 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(C#Cc1cccs1)NC(=O)c1ccccc1 | 6 | 6 | [0.15064514 0.54921876 0.35845537 0.61796878] | [0.14802163 0.63984379 0.84615348 0.71015629] | 19F NMR | 376 MHz | CDCl3 | -75.81 | null | [(-75.81, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(C#Cc1cccs1)NC(=O)c1ccccc1 | 6 | 6 | [0.15064514 0.54921876 0.35845537 0.61796878] | [0.14802163 0.63984379 0.84615348 0.71015629] | 13C NMR | 101 MHz | CDCl3 | 160.8, 136.8, 132.1, 131.6, 129.5, 129.4, 128.4, 127.9, 123.0 (q, J = 281.8 Hz), 121.0, 86.3, 78.9, 44.5 (q, J = 36.1 Hz) | null | [(160.8, None, None), (136.8, None, None), (132.1, None, None), (131.6, None, None), (129.5, None, None), (129.4, None, None), (128.4, None, None), (127.9, None, None), (123.0, 'q', 281.8), (121.0, None, None), (86.3, None, None), (78.9, None, None), (44.5, 'q', 36.1)] | 15 | 13 | 13 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(C#Cc1ccco1)NC(=O)c1ccccc1 | 7 | 7 | [0.15050707 0.1788086 0.35873152 0.24765627] | [0.14802163 0.26914065 0.84725811 0.33984379] | 1H NMR | 400 MHz | CDCl3 | 7.52 (m, 1H), 7.50-7.44 (m, 2H), 7.46-7.29 (m, 3H), 7.28-7.22 (m, 1H), 6.78 (d, J = 9.5 Hz, 1H), 6.56 (m, 1H), 5.89 (dq, J = 9.5, 6.5 Hz, 1H) | null | [('m', [], '1H', 7.52, 7.52), ('m', [], '2H', 7.5, 7.44), ('m', [], '3H', 7.46, 7.29), ('m', [], '1H', 7.28, 7.22), ('d', ['9.5Hz'], '1H', 6.78, 6.78), ('m', [], '1H', 6.56, 6.56), ('dq', ['9.5Hz', '6.5Hz'], '1H', 5.89, 5.89)] | 10 | 8 | 10 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(C#Cc1ccco1)NC(=O)c1ccccc1 | 7 | 7 | [0.15050707 0.1788086 0.35873152 0.24765627] | [0.14802163 0.26914065 0.84725811 0.33984379] | 19F NMR | 376 MHz | CDCl3 | -75.88 | null | [(-75.88, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(C#Cc1ccco1)NC(=O)c1ccccc1 | 7 | 7 | [0.15050707 0.1788086 0.35873152 0.24765627] | [0.14802163 0.26914065 0.84725811 0.33984379] | 13C NMR | 101 MHz | CDCl3 | 157.1, 146.5, 144.8, 132.1, 129.4, 128.4, 123.0 (q, J = 281.8 Hz), 121.6, 116.3, 112.6, 86.2, 78.9, 43.8 (q, J = 36.2 Hz) | null | [(157.1, None, None), (146.5, None, None), (144.8, None, None), (132.1, None, None), (129.4, None, None), (128.4, None, None), (123.0, 'q', 281.8), (121.6, None, None), (116.3, None, None), (112.6, None, None), (86.2, None, None), (78.9, None, None), (43.8, 'q', 36.2)] | 15 | 13 | 13 |
10.1021_acs.orglett.4c02730 | c1(C#CC(NC(=O)c2ccc(OC)cc2)C(F)(F)F)ccccc1 | 8 | 8 | [0.15133554 0.29023438 0.37833887 0.35039065] | [0.14802163 0.38144533 0.84615348 0.45156251] | 1H NMR | 400 MHz | CDCl3 | 7.86-7.73 (m, 2H), 7.52-7.44 (m, 2H), 7.35 (m, 3H), 7.00-6.92 (m, 2H), 6.47 (d, J = 9.2 Hz, 1H), 5.97 (dq, J = 9.2, 6.5 Hz, 1H), 3.87 (s, 3H) | null | [('m', [], '2H', 7.86, 7.73), ('m', [], '2H', 7.52, 7.44), ('m', [], '3H', 7.35, 7.35), ('m', [], '2H', 7.0, 6.92), ('d', ['9.2Hz'], '1H', 6.47, 6.47), ('dq', ['9.2Hz', '6.5Hz'], '1H', 5.97, 5.97), ('s', [], '3H', 3.87, 3.87)] | 14 | 8 | 14 |
10.1021_acs.orglett.4c02730 | c1(C#CC(NC(=O)c2ccc(OC)cc2)C(F)(F)F)ccccc1 | 8 | 8 | [0.15133554 0.29023438 0.37833887 0.35039065] | [0.14802163 0.38144533 0.84615348 0.45156251] | 19F NMR | 376 MHz | CDCl3 | -75.86 | null | [(-75.86, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.4c02730 | c1(C#CC(NC(=O)c2ccc(OC)cc2)C(F)(F)F)ccccc1 | 8 | 8 | [0.15133554 0.29023438 0.37833887 0.35039065] | [0.14802163 0.38144533 0.84615348 0.45156251] | 13C NMR | 101 MHz | CDCl3 | 165.9, 163.0, 132.0, 129.4, 129.3, 128.4, 124.9, 123.2 (q, J = 281.8 Hz), 121.1, 114.0, 86.0, 79.3, 55.5, 44.5 (q, J = 35.9 Hz) | null | [(165.9, None, None), (163.0, None, None), (132.0, None, None), (129.4, None, None), (129.3, None, None), (128.4, None, None), (124.9, None, None), (123.2, 'q', 281.8), (121.1, None, None), (114.0, None, None), (86.0, None, None), (79.3, None, None), (55.5, None, None), (44.5, 'q', 35.9)] | 18 | 14 | 14 |
10.1021_acs.orglett.4c02730 | C(#CC(NC(=O)c1ccco1)C(F)(F)F)c1ccccc1 | 8 | 9 | [0.15078323 0.74335942 0.32752546 0.79570315] | [0.14857395 0.09296876 0.85001971 0.16328126] | 1H NMR | 400 MHz | CDCl3 | 7.52 (m, 1H), 7.50-7.44 (m, 2H), 7.46-7.29 (m, 3H), 7.28-7.22 (m, 1H), 6.78 (d, J = 9.5 Hz, 1H), 6.56 (m, 1H), 5.89 (dq, J = 9.5, 6.5 Hz, 1H) | null | [('m', [], '1H', 7.52, 7.52), ('m', [], '2H', 7.5, 7.44), ('m', [], '3H', 7.46, 7.29), ('m', [], '1H', 7.28, 7.22), ('d', ['9.5Hz'], '1H', 6.78, 6.78), ('m', [], '1H', 6.56, 6.56), ('dq', ['9.5Hz', '6.5Hz'], '1H', 5.89, 5.89)] | 10 | 8 | 10 |
10.1021_acs.orglett.4c02730 | C(#CC(NC(=O)c1ccco1)C(F)(F)F)c1ccccc1 | 8 | 9 | [0.15078323 0.74335942 0.32752546 0.79570315] | [0.14857395 0.09296876 0.85001971 0.16328126] | 19F NMR | 376 MHz | CDCl3 | -75.88 | null | [(-75.88, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.4c02730 | C(#CC(NC(=O)c1ccco1)C(F)(F)F)c1ccccc1 | 8 | 9 | [0.15078323 0.74335942 0.32752546 0.79570315] | [0.14857395 0.09296876 0.85001971 0.16328126] | 13C NMR | 101 MHz | CDCl3 | 157.1, 146.5, 144.8, 132.1, 129.4, 128.4, 123.0 (q, J = 281.8 Hz), 121.6, 116.3, 112.6, 86.2, 78.9, 43.8 (q, J = 36.2 Hz) | null | [(157.1, None, None), (146.5, None, None), (144.8, None, None), (132.1, None, None), (129.4, None, None), (128.4, None, None), (123.0, 'q', 281.8), (121.6, None, None), (116.3, None, None), (112.6, None, None), (86.2, None, None), (78.9, None, None), (43.8, 'q', 36.2)] | 15 | 13 | 13 |
10.1021_acs.orglett.4c02730 | C(#CC(NC(=O)c1cccs1)C(F)(F)F)c1ccccc1 | 9 | 9 | [0.15078323 0.37265627 0.32752546 0.42539065] | [0.14802163 0.46484379 0.84725811 0.53515629] | 1H NMR | 400 MHz | CDCl3 | 7.63 (dd, J = 3.7, 1.1 Hz, 1H), 7.58 (dd, J = 5.0, 1.1 Hz, 1H), 7.51-7.44 (m, 2H), 7.35 (m, 3H), 7.13 (dd, J = 5.0, 3.7 Hz, 1H), 6.41 (m, 1H), 5.98-5.87 (m, 1H) | null | [('dd', ['3.7Hz', '1.1Hz'], '1H', 7.63, 7.63), ('dd', ['5.0Hz', '1.1Hz'], '1H', 7.58, 7.58), ('m', [], '2H', 7.51, 7.44), ('m', [], '3H', 7.35, 7.35), ('dd', ['5.0Hz', '3.7Hz'], '1H', 7.13, 7.13), ('m', [], '1H', 6.41, 6.41), ('m', [], '1H', 5.98, 5.87)] | 10 | 8 | 10 |
10.1021_acs.orglett.4c02730 | C(#CC(NC(=O)c1cccs1)C(F)(F)F)c1ccccc1 | 9 | 9 | [0.15078323 0.37265627 0.32752546 0.42539065] | [0.14802163 0.46484379 0.84725811 0.53515629] | 19F NMR | 376 MHz | CDCl3 | -75.81 | null | [(-75.81, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.4c02730 | C(#CC(NC(=O)c1cccs1)C(F)(F)F)c1ccccc1 | 9 | 9 | [0.15078323 0.37265627 0.32752546 0.42539065] | [0.14802163 0.46484379 0.84725811 0.53515629] | 13C NMR | 101 MHz | CDCl3 | 160.8, 136.8, 132.1, 131.6, 129.5, 129.4, 128.4, 127.9, 123.0 (q, J = 281.8 Hz), 121.0, 86.3, 78.9, 44.5 (q, J = 36.1 Hz) | null | [(160.8, None, None), (136.8, None, None), (132.1, None, None), (131.6, None, None), (129.5, None, None), (129.4, None, None), (128.4, None, None), (127.9, None, None), (123.0, 'q', 281.8), (121.0, None, None), (86.3, None, None), (78.9, None, None), (44.5, 'q', 36.1)] | 15 | 13 | 13 |
10.1021_acs.orglett.4c02730 | C(#CC(NC(C)=O)C(F)(F)F)c1ccccc1 | 10 | 10 | [0.15105939 0.45664065 0.30819428 0.50820314] | [0.14802163 0.54726564 0.84670582 0.61757814] | 1H NMR | 400 MHz | CDCl3 | 7.46 (m, 2H), 7.43-7.29 (m, 3H), 5.96 (d, J = 9.4 Hz, 1H), 5.74 (dq, J = 9.4, 6.6 Hz, 1H), 2.11 (s, 3H) | null | [('m', [], '2H', 7.46, 7.46), ('m', [], '3H', 7.43, 7.29), ('d', ['9.4Hz'], '1H', 5.96, 5.96), ('dq', ['9.4Hz', '6.6Hz'], '1H', 5.74, 5.74), ('s', [], '3H', 2.11, 2.11)] | 10 | 6 | 10 |
10.1021_acs.orglett.4c02730 | C(#CC(NC(C)=O)C(F)(F)F)c1ccccc1 | 10 | 10 | [0.15105939 0.45664065 0.30819428 0.50820314] | [0.14802163 0.54726564 0.84670582 0.61757814] | 19F NMR | 376 MHz | CDCl3 | -76.10 | null | [(-76.1, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.4c02730 | C(#CC(NC(C)=O)C(F)(F)F)c1ccccc1 | 10 | 10 | [0.15105939 0.45664065 0.30819428 0.50820314] | [0.14802163 0.54726564 0.84670582 0.61757814] | 13C NMR | 101 MHz | CDCl3 | 169.0, 132.0, 129.4, 128.4, 123.0 (d, J = 281.5 Hz), 121.0, 85.9, 44.1 (q, J = 36.0 Hz), 29.7, 23.0 | null | [(169.0, None, None), (132.0, None, None), (129.4, None, None), (128.4, None, None), (123.0, 'd', 281.5), (121.0, None, None), (85.9, None, None), (44.1, 'q', 36.0), (29.7, None, None), (23.0, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.4c02730 | c1(C#CC(NC(=O)c2ccccc2)C(F)F)ccccc1 | 11 | 11 | [0.15050707 0.09516602 0.33940034 0.15214845] | [0.14802163 0.18652346 0.84670582 0.25644533] | 1H NMR | 400 MHz | CDCl3 | 7.88-7.80 (m, 2H), 7.61-7.52 (m, 1H), 7.52-7.43 (m, 4H), 7.41-7.28 (m, 3H), 6.53 (d, J = 8.6 Hz, 1H), 6.18-5.86 (m, 1H), 5.71-5.57 (m, 1H) | null | [('m', [], '2H', 7.88, 7.8), ('m', [], '1H', 7.61, 7.52), ('m', [], '4H', 7.52, 7.43), ('m', [], '3H', 7.41, 7.28), ('d', ['8.6Hz'], '1H', 6.53, 6.53), ('m', [], '1H', 6.18, 5.86), ('m', [], '1H', 5.71, 5.57)] | 13 | 9 | 13 |
10.1021_acs.orglett.4c02730 | c1(C#CC(NC(=O)c2ccccc2)C(F)F)ccccc1 | 11 | 11 | [0.15050707 0.09516602 0.33940034 0.15214845] | [0.14802163 0.18652346 0.84670582 0.25644533] | 19F NMR | 376 MHz | CDCl3 | -124.85,-127.79 (ABq, 2F, JAB = 278.24 Hz) | null | [([-127.79, -127.79], 'ABq', ['278.24Hz'])] | 2 | 1 | 1 |
10.1021_acs.orglett.4c02730 | c1(C#CC(NC(=O)c2ccccc2)C(F)F)ccccc1 | 11 | 11 | [0.15050707 0.09516602 0.33940034 0.15214845] | [0.14802163 0.18652346 0.84670582 0.25644533] | 13C NMR | 101 MHz | CDCl3 | 166.8, 133.0, 132.4, 132.0, 129.2, 128.8, 128.4 127.3, 121.5, 112.7 (t, J = 248.1 Hz), 86.3, 80.3, 45.0 (t, J = 25.2 Hz) | null | [(166.8, None, None), (128.4, None, None), (133.0, None, None), (132.4, None, None), (132.0, None, None), (129.2, None, None), (128.8, None, None), (127.3, None, None), (121.5, None, None), (112.7, 't', 248.1), (86.3, None, None), (80.3, None, None), (45.0, 't', 25.2)] | 17 | 13 | 13 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(NC(=O)c1ccccc1)c1ccc(C(C)=O)cc1 | 11 | 11 | [0.15078323 0.53671877 0.36784479 0.61484381] | [0.14802163 0.63125001 0.84615348 0.70156251] | 1H NMR | 400 MHz | CDCl3 | 8.03-7.95 (m, 2H), 7.87-7.77 (m, 2H), 7.61-7.51 (m, 3H), 7.51-7.42 (m, 2H), 6.85 (d, J = 9.2 Hz, 1H), 6.06-5.93 (m, 1H), 2.60 (s, 3H) | null | [('m', [], '2H', 8.03, 7.95), ('m', [], '2H', 7.87, 7.77), ('m', [], '3H', 7.61, 7.51), ('m', [], '2H', 7.51, 7.42), ('d', ['9.2Hz'], '1H', 6.85, 6.85), ('m', [], '1H', 6.06, 5.93), ('s', [], '3H', 2.6, 2.6)] | 14 | 8 | 14 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(NC(=O)c1ccccc1)c1ccc(C(C)=O)cc1 | 11 | 11 | [0.15078323 0.53671877 0.36784479 0.61484381] | [0.14802163 0.63125001 0.84615348 0.70156251] | 19F NMR | 376 MHz | CDCl3 | -73.09 (s) | null | [(-73.09, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(NC(=O)c1ccccc1)c1ccc(C(C)=O)cc1 | 11 | 11 | [0.15078323 0.53671877 0.36784479 0.61484381] | [0.14802163 0.63125001 0.84615348 0.70156251] | 13C NMR | 101 MHz | CDCl3 | 197.3, 166.9, 137.8, 137.7, 133.0, 132.5, 129.0, 128.9, 128.3, 127.2, 124.4 (q, J = 281.4 Hz), 54.6 (q, J = 31.5 Hz), 26.7 | null | [(197.3, None, None), (166.9, None, None), (137.8, None, None), (137.7, None, None), (133.0, None, None), (132.5, None, None), (129.0, None, None), (128.9, None, None), (128.3, None, None), (127.2, None, None), (124.4, 'q', 281.4), (54.6, 'q', 31.5), (26.7, None, None)] | 17 | 13 | 13 |
10.1021_acs.orglett.4c02730 | C(F)(F)C(NC(=O)c1ccccc1)C1=CCCCC1 | 12 | 12 | [0.15050707 0.15976563 0.32559235 0.21738282] | [0.14802163 0.25078126 0.84615348 0.32187502] | 1H NMR | 400 MHz | CDCl3 | 7.86-7.77 (m, 2H), 7.59-7.50 (m, 1H), 7.45 (m, 2H), 6.45 (d, J = 9.1 Hz, 1H), 6.14-5.77 (m, 2H), 5.02-4.87 (m, 1H), 2.17-1.99 (m, 4H), 1.74-1.55 (m, 4H) | null | [('m', [], '2H', 7.86, 7.77), ('m', [], '1H', 7.59, 7.5), ('m', [], '2H', 7.45, 7.45), ('d', ['9.1Hz'], '1H', 6.45, 6.45), ('m', [], '2H', 6.14, 5.77), ('m', [], '1H', 5.02, 4.87), ('m', [], '4H', 2.17, 1.99), ('m', [], '4H', 1.74, 1.55)] | 17 | 11 | 17 |
10.1021_acs.orglett.4c02730 | C(F)(F)C(NC(=O)c1ccccc1)C1=CCCCC1 | 12 | 12 | [0.15050707 0.15976563 0.32559235 0.21738282] | [0.14802163 0.25078126 0.84615348 0.32187502] | 19F NMR | 376 MHz | CDCl3 | -123.97,-127.26 (ABq, 2F, JAB = 282.0 Hz) | null | [([-127.26, -127.26], 'ABq', ['282.0Hz'])] | 2 | 1 | 1 |
10.1021_acs.orglett.4c02730 | C(F)(F)C(NC(=O)c1ccccc1)C1=CCCCC1 | 12 | 12 | [0.15050707 0.15976563 0.32559235 0.21738282] | [0.14802163 0.25078126 0.84615348 0.32187502] | 13C NMR | 101 MHz | CDCl3 | 167.2, 133.9, 131.9, 131.0, 128.7, 127.5, 127.1, 115.0 (t, J = 246.3 Hz), 56.1 (t, J = 20.9 Hz), 26.2, 25.1, 22.4, 21.9 | null | [(167.2, None, None), (133.9, None, None), (131.9, None, None), (131.0, None, None), (128.7, None, None), (127.5, None, None), (127.1, None, None), (115.0, 't', 246.3), (56.1, 't', 20.9), (26.2, None, None), (25.1, None, None), (22.4, None, None), (21.9, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.4c02730 | C(F)(F)C(NC(=O)c1ccccc1)C1=CCCC1 | 12 | 12 | [0.15050707 0.59531252 0.32172612 0.65234375] | [0.14802163 0.68632815 0.84670582 0.75664065] | 1H NMR | 400 MHz | CDCl3 | 7.83-7.77 (m, 2H), 7.58-7.50 (m, 1H), 7.54-7.42 (m, 2H), 6.35 (d, J = 9.1 Hz, 1H), 6.00 (td, J = 55.4, 2.0 Hz, 1H), 5.83 (d, J = 2.0 Hz, 1H), 5.22 (td, J = 15.3, 9.1 Hz, 1H), 2.48-2.33 (m, 4H), 2.04-1.88 (m, 2H) | null | [('m', [], '2H', 7.83, 7.77), ('m', [], '1H', 7.58, 7.5), ('m', [], '2H', 7.54, 7.42), ('d', ['9.1Hz'], '1H', 6.35, 6.35), ('td', ['55.4Hz', '2.0Hz'], '1H', 6.0, 6.0), ('d', ['2.0Hz'], '1H', 5.83, 5.83), ('td', ['15.3Hz', '9.1Hz'], '1H', 5.22, 5.22), ('m', [], '4H', 2.48, 2.33), ('m', [], '2H', 2.04, 1.88)] | 15 | 10 | 15 |
10.1021_acs.orglett.4c02730 | C(F)(F)C(NC(=O)c1ccccc1)C1=CCCC1 | 12 | 12 | [0.15050707 0.59531252 0.32172612 0.65234375] | [0.14802163 0.68632815 0.84670582 0.75664065] | 19F NMR | 376 MHz | CDCl3 | -126.06,-126.36 (ABq, 2F, JAB = 282.0 Hz) | null | [([-126.36, -126.36], 'ABq', ['282.0Hz'])] | 2 | 1 | 1 |
10.1021_acs.orglett.4c02730 | C(F)(F)C(NC(=O)c1ccccc1)C1=CCCC1 | 12 | 12 | [0.15050707 0.59531252 0.32172612 0.65234375] | [0.14802163 0.68632815 0.84670582 0.75664065] | 13C NMR | 101 MHz | CDCl3 | 167.2, 136.6, 133.8, 132.0, 130.3, 128.7, 127.1 | null | [(167.2, None, None), (136.6, None, None), (133.8, None, None), (132.0, None, None), (130.3, None, None), (128.7, None, None), (127.1, None, None)] | 14 | 12 | 7 |
10.1021_acs.orglett.4c02730 | C(F)(F)C(NC(=O)c1ccccc1)C1=CCOCC1 | 14 | 14 | [0.15078323 0.32695315 0.32918243 0.38437502] | [0.14802163 0.41796879 0.84725811 0.48828129] | 1H NMR | 400 MHz | CDCl3 | 7.83-7.77 (m, 2H), 7.57-7.52 (m, 1H), 7.49-7.44 (m, 2H), 6.47 (d, J = 9.0 Hz, 1H), 6.17-5.84 (m, 2H), 5.02 (td, J = 15.6, 9.0 Hz, 1H), 4.26-4.10 (m, 2H), 3.81 (td, J = 5.5, 2.0 Hz, 2H), 2.25-2.17 (m, 2H) | null | [('m', [], '2H', 7.83, 7.77), ('m', [], '1H', 7.57, 7.52), ('m', [], '2H', 7.49, 7.44), ('d', ['9.0Hz'], '1H', 6.47, 6.47), ('m', [], '2H', 6.17, 5.84), ('td', ['15.6Hz', '9.0Hz'], '1H', 5.02, 5.02), ('m', [], '2H', 4.26, 4.1), ('td', ['5.5Hz', '2.0Hz'], '2H', 3.81, 3.81), ('m', [], '2H', 2.25, 2.17)] | 15 | 10 | 15 |
10.1021_acs.orglett.4c02730 | C(F)(F)C(NC(=O)c1ccccc1)C1=CCOCC1 | 14 | 14 | [0.15078323 0.32695315 0.32918243 0.38437502] | [0.14802163 0.41796879 0.84725811 0.48828129] | 19F NMR | 376 MHz | CDCl3 | -124.75,-126.55 (ABq, 2F, JAB = 282.0 Hz) | null | [([-126.55, -126.55], 'ABq', ['282.0Hz'])] | 2 | 1 | 1 |
10.1021_acs.orglett.4c02730 | C(F)(F)C(NC(=O)c1ccccc1)C1=CCOCC1 | 14 | 14 | [0.15078323 0.32695315 0.32918243 0.38437502] | [0.14802163 0.41796879 0.84725811 0.48828129] | 13C NMR | 101 MHz | CDCl3 | 167.3, 133.6, 132.2, 128.8, 127.3, 127.1, 126.1, 114.6 (t, J = 246.4 Hz), 65.1, 63.9, 55.4 (t, J = 21.3 Hz), 26.3 | null | [(167.3, None, None), (133.6, None, None), (132.2, None, None), (128.8, None, None), (127.3, None, None), (127.1, None, None), (126.1, None, None), (114.6, 't', 246.4), (65.1, None, None), (63.9, None, None), (55.4, 't', 21.3), (26.3, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.4c02730 | C(F)(F)C(NC(=O)c1ccccc1)C1=CCC(F)(F)CC1 | 14 | 15 | [0.15036899 0.76171882 0.35458912 0.83125004] | [0.14802163 0.09306641 0.20021582 0.10810548] | 1H NMR | 500 MHz | CDCl3 | 7.85-7.74 (m, 2H), 7.63-7.52 (m, 1H), 7.47 (m, 2H), 6.44 (d, J = 8.9 Hz, 1H), 6.00 (td, J = 55.2, 2.0 Hz, 1H), 5.78-5.73 (m, 1H), 5.04 (td, J = 15.5, 8.9 Hz, 1H), 2.60 (m, 2H), 2.39 (m, 2H), 2.13-2.01 (m, 2H) | null | [('m', [], '2H', 7.85, 7.74), ('m', [], '1H', 7.63, 7.52), ('m', [], '2H', 7.47, 7.47), ('d', ['8.9Hz'], '1H', 6.44, 6.44), ('td', ['55.2Hz', '2.0Hz'], '1H', 6.0, 6.0), ('m', [], '1H', 5.78, 5.73), ('td', ['15.5Hz', '8.9Hz'], '1H', 5.04, 5.04), ('m', [], '2H', 2.6, 2.6), ('m', [], '2H', 2.39, 2.39), ('m', [], '2H', 2.1... | 15 | 10 | 15 |
10.1021_acs.orglett.4c02730 | C(F)(F)C(NC(=O)c1ccccc1)C1=CCC(F)(F)CC1 | 14 | 15 | [0.15036899 0.76171882 0.35458912 0.83125004] | [0.14802163 0.09306641 0.20021582 0.10810548] | 19F NMR | 471 MHz | CDCl3 | -96.78 (s),-124.58-126.48 (ABq, 2F, JAB = 282.6 Hz) | null | [(-96.78, None, None), ([126.48, -124.58], 'ABq', ['282.6Hz'])] | 4 | 2 | 2 |
10.1021_acs.orglett.4c02730 | C(F)(F)C(NC(=O)c1ccccc1)C1=CCC(F)(F)CC1 | 14 | 15 | [0.15036899 0.76171882 0.35458912 0.83125004] | [0.14802163 0.09306641 0.20021582 0.10810548] | 13C NMR | 126 MHz | CDCl3 | 167.2, 133.5, 132.2, 130.8, 128.8, 127.1, 122.5 (t, J = 5.3 Hz), 122.2 (t, J = 240.1 Hz), 114.6 (t, J = 247.0 Hz), 55.3 (t, J = 21.4 Hz), 34.6 (t, J = 27.3 Hz), 30.1 (t, J = 24.7 Hz), 24.6 (t, J = 5.5 Hz) | null | [(167.2, None, None), (133.5, None, None), (132.2, None, None), (130.8, None, None), (128.8, None, None), (127.1, None, None), (122.5, 't', 5.3), (122.2, 't', 240.1), (114.6, 't', 247.0), (55.3, 't', 21.4), (34.6, 't', 27.3), (30.1, 't', 24.7), (24.6, 't', 5.5)] | 15 | 13 | 13 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(NC(=O)c1ccccc1)C1=CCCCC1 | 15 | 15 | [0.15050707 0.43750004 0.32531618 0.49531254] | [0.14802163 0.52890627 0.84615348 0.59921877] | 1H NMR | 400 MHz | CDCl3 | 7.85-7.76 (m, 2H), 7.59-7.51 (m, 1H), 7.51-7.42 (m, 2H), 6.43 (d, J = 9.6 Hz, 1H), 5.96 (s, 1H), 5.31-5.18 (m, 1H), 2.14-2.06 (m, 4H), 1.75-1.65 (m, 2H), 1.69-1.54 (m, 2H) | null | [('m', [], '2H', 7.85, 7.76), ('m', [], '1H', 7.59, 7.51), ('m', [], '2H', 7.51, 7.42), ('d', ['9.6Hz'], '1H', 6.43, 6.43), ('s', [], '1H', 5.96, 5.96), ('m', [], '1H', 5.31, 5.18), ('m', [], '4H', 2.14, 2.06), ('m', [], '2H', 1.75, 1.65), ('m', [], '2H', 1.69, 1.54)] | 16 | 10 | 16 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(NC(=O)c1ccccc1)C1=CCCCC1 | 15 | 15 | [0.15050707 0.43750004 0.32531618 0.49531254] | [0.14802163 0.52890627 0.84615348 0.59921877] | 19F NMR | 376 MHz | CDCl3 | -72.84 (s) | null | [(-72.84, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.4c02730 | C(F)(F)(F)C(NC(=O)c1ccccc1)C1=CCCCC1 | 15 | 15 | [0.15050707 0.43750004 0.32531618 0.49531254] | [0.14802163 0.52890627 0.84615348 0.59921877] | 13C NMR | 101 MHz | CDCl3 | 166.7, 133.6, 132.1, 129.8, 129.5, 128.8, 127.1, 124.8 (q, J = 282.4 Hz), 56.0 (q, J = 30.5 Hz), 25.5, 25.2, 22.4, 21.7 | null | [(166.7, None, None), (133.6, None, None), (132.1, None, None), (129.8, None, None), (129.5, None, None), (128.8, None, None), (127.1, None, None), (124.8, 'q', 282.4), (56.0, 'q', 30.5), (25.5, None, None), (25.2, None, None), (22.4, None, None), (21.7, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.4c02730 | CC(=O)NC(OC(C)=O)C(F)(F)F | 16 | 16 | [0.15354483 0.41171877 0.28941541 0.46328126] | [0.14802163 0.50078128 0.84725811 0.57187502] | 1H NMR | 400 MHz | CDCl3 | 7.03 (dq, J = 10.2, 5.3 Hz, 1H), 6.33 (d, J = 10.2 Hz, 1H), 2.16 (s, 3H), 2.11 (s, 3H) | null | [('dq', ['10.2Hz', '5.3Hz'], '1H', 7.03, 7.03), ('d', ['10.2Hz'], '1H', 6.33, 6.33), ('s', [], '3H', 2.16, 2.16), ('s', [], '3H', 2.11, 2.11)] | 8 | 4 | 8 |
10.1002_asia.201601681 | c1ccc2oc3nc4ccccc4c-3cc2c1 | 3 | 3 | [0.16486737 0.56445316 0.32448772 0.61914062] | [0.14857395 0.64687501 0.84946742 0.77500006] | 1H NMR | 400 MHz | DMSO-d6 | 8.82 (s, 1H), 8.07 (d, J = 8.0 Hz, 1H), 8.02 (d, J = 8.0 Hz, 1H), 7.84-7.77 (m, 2H), 7.59-7.49 (m, 3H), 7.31 (t, J = 8.0 Hz, 1H) | null | [('s', [], '1H', 8.82, 8.82), ('d', ['8.0Hz'], '1H', 8.07, 8.07), ('d', ['8.0Hz'], '1H', 8.02, 8.02), ('m', [], '2H', 7.84, 7.77), ('m', [], '3H', 7.59, 7.49), ('t', ['8.0Hz'], '1H', 7.31, 7.31)] | 9 | 9 | 9 |
10.1002_asia.201601681 | c1ccc2oc3nc4ccccc4c-3cc2c1 | 3 | 3 | [0.16486737 0.56445316 0.32448772 0.61914062] | [0.14857395 0.64687501 0.84946742 0.77500006] | 13C NMR | 151 MHz | DMSO-d6 | 164.4, 152.8, 151.6, 132.5, 131.9, 130.3, 130.2, 125.3, 125.3, 124.0, 122.8, 122.5, 119.8, 119.2, 117.8 | null | [(164.4, None, None), (152.8, None, None), (151.6, None, None), (132.5, None, None), (131.9, None, None), (130.3, None, None), (130.2, None, None), (125.3, None, None), (125.3, None, None), (124.0, None, None), (122.8, None, None), (122.5, None, None), (119.8, None, None), (119.2, None, None), (117.8, None, None)] | 15 | 15 | 15 |
10.1002_asia.201601681 | Cc1ccc2oc3nc4ccccc4c-3cc2c1 | 3 | 4 | [0.15879186 0.82968756 0.33829571 0.89218756] | [0.14857395 0.09101563 0.84836274 0.24472658] | 1H NMR | 400 MHz | DMSO-d6 | 8.74 (s, 1H), 8.06 (d, J = 8.0 Hz, 1H), 7.79 (d, J = 4.0 Hz, 1H), 7.72 (d, J = 8.0 Hz, 1H), 7.61-7.55 (m, 2H), 7.50 (t, J = 8.0 Hz, 1H), 7.29 (t, J = 8.0 Hz, 1H), 2.47 (s, 3H) | null | [('s', [], '1H', 8.74, 8.74), ('d', ['8.0Hz'], '1H', 8.06, 8.06), ('d', ['4.0Hz'], '1H', 7.79, 7.79), ('d', ['8.0Hz'], '1H', 7.72, 7.72), ('m', [], '2H', 7.61, 7.55), ('t', ['8.0Hz'], '1H', 7.5, 7.5), ('t', ['8.0Hz'], '1H', 7.29, 7.29), ('s', [], '3H', 2.47, 2.47)] | 11 | 9 | 11 |
10.1002_asia.201601681 | Cc1ccc2oc3nc4ccccc4c-3cc2c1 | 3 | 4 | [0.15879186 0.82968756 0.33829571 0.89218756] | [0.14857395 0.09101563 0.84836274 0.24472658] | 13C NMR | 151 MHz | DMSO-d6 | 164.6, 152.9, 149.8, 134.5, 133.5, 131.9, 130.1, 129.8, 125.2, 124.0, 122.7, 122.5, 119.5, 119.1, 117.5, 20.8 | null | [(164.6, None, None), (152.9, None, None), (149.8, None, None), (134.5, None, None), (133.5, None, None), (131.9, None, None), (130.1, None, None), (129.8, None, None), (125.2, None, None), (124.0, None, None), (122.7, None, None), (122.5, None, None), (119.5, None, None), (119.1, None, None), (117.5, None, None), (20.... | 16 | 16 | 16 |
10.1002_asia.201601681 | O(c1ccc2oc3nc4ccccc4c-3cc2c1)C | 4 | 4 | [0.16182962 0.28906252 0.37115871 0.35234378] | [0.14857395 0.3777344 0.85167668 0.53242192] | 1H NMR | 400 MHz | CDCl3 | 8.17 (s, 1H), 7.88 (d, J = 8.0 Hz, 1H), 7.67 (d, J = 8.0 Hz, 1H), 7.62 (d, J = 8.0 Hz, 1H), 7.52 (td, J = 4.0, 8.0 Hz, 1H), 7.27-7.23 (m, 2H), 7.19 (d, J = 4.0 Hz, 1H), 3.91(s, 3H) | null | [('s', [], '1H', 8.17, 8.17), ('d', ['8.0Hz'], '1H', 7.88, 7.88), ('d', ['8.0Hz'], '1H', 7.67, 7.67), ('d', ['8.0Hz'], '1H', 7.62, 7.62), ('td', ['4.0Hz', '8.0Hz'], '1H', 7.52, 7.52), ('m', [], '2H', 7.27, 7.23), ('d', ['4.0Hz'], '1H', 7.19, 7.19), ('s', [], '3H', 3.91, 3.91)] | 11 | 9 | 11 |
10.1002_asia.201601681 | O(c1ccc2oc3nc4ccccc4c-3cc2c1)C | 4 | 4 | [0.16182962 0.28906252 0.37115871 0.35234378] | [0.14857395 0.3777344 0.85167668 0.53242192] | 13C NMR | 151 MHz | CDCl3 | 164.9, 156.1, 153.1, 146.2, 130.2, 129.4, 126.2, 123.3, 122.3, 121.4, 119.8, 119.4, 119.3, 118.7, 110.8, 55.9 | null | [(164.9, None, None), (156.1, None, None), (153.1, None, None), (146.2, None, None), (130.2, None, None), (129.4, None, None), (126.2, None, None), (123.3, None, None), (122.3, None, None), (121.4, None, None), (119.8, None, None), (119.4, None, None), (119.3, None, None), (118.7, None, None), (110.8, None, None), (55.... | 16 | 16 | 16 |
10.1002_asia.201601681 | Clc1ccc2oc3nc4ccccc4c-3cc2c1 | 4 | 4 | [0.15547794 0.58671878 0.34878978 0.64921878] | [0.14857395 0.68359382 0.84836274 0.81093751] | 1H NMR | 600 MHz | CDCl3 | 8.13 (s, 1H), 7.91 (d, J = 6.0 Hz, 1H), 7.76 (d, J = 6.0 Hz, 1H), 7.69-7.60 (m, 3H), 7.55 (t, J = 9.0 Hz, 1H), 7.30 (t, J = 6.0 Hz, 1H) | null | [('s', [], '1H', 8.13, 8.13), ('d', ['6.0Hz'], '1H', 7.91, 7.91), ('d', ['6.0Hz'], '1H', 7.76, 7.76), ('m', [], '3H', 7.69, 7.6), ('t', ['9.0Hz'], '1H', 7.55, 7.55), ('t', ['6.0Hz'], '1H', 7.3, 7.3)] | 8 | 8 | 8 |
10.1002_asia.201601681 | Brc1ccc2oc3nc4ccccc4c-3cc2c1 | 5 | 5 | [0.16141538 0.10429688 0.35569378 0.16132813] | [0.14857395 0.18437501 0.84836274 0.31171876] | 1H NMR | 400 MHz | DMSO-d6 | 8.67 (s, 1H), 8.22 (d, J = 2.4 Hz, 1H), 8.05 (td, J = 4.0, 8.0 Hz, 1H), 7.90 (dd, J = 8.0 Hz, 1H), 7.75 (d, J = 8.0 Hz, 1H), 7.59-7.51 (m, 2H), 7.31 (d, J = 8.0 Hz, 1H) | null | [('s', [], '1H', 8.67, 8.67), ('d', ['2.4Hz'], '1H', 8.22, 8.22), ('td', ['4.0Hz', '8.0Hz'], '1H', 8.05, 8.05), ('dd', ['8.0Hz'], '1H', 7.9, 7.9), ('d', ['8.0Hz'], '1H', 7.75, 7.75), ('m', [], '2H', 7.59, 7.51), ('d', ['8.0Hz'], '1H', 7.31, 7.31)] | 8 | 8 | 8 |
10.1002_asia.201601681 | Brc1ccc2oc3nc4ccccc4c-3cc2c1 | 5 | 5 | [0.16141538 0.10429688 0.35569378 0.16132813] | [0.14857395 0.18437501 0.84836274 0.31171876] | 13C NMR | 101 MHz | DMSO-d6 | 164.2, 153.1, 150.6, 134.6, 132.0, 130.7, 130.2, 126.4, 123.9, 123.1, 122.6, 121.7, 119.9, 119.4, 116.7 | null | [(164.2, None, None), (153.1, None, None), (150.6, None, None), (134.6, None, None), (132.0, None, None), (130.7, None, None), (130.2, None, None), (126.4, None, None), (123.9, None, None), (123.1, None, None), (122.6, None, None), (121.7, None, None), (119.9, None, None), (119.4, None, None), (116.7, None, None)] | 15 | 15 | 15 |
10.1002_asia.201601681 | Fc1ccc2oc3nc4ccccc4c-3cc2c1 | 5 | 5 | [0.16155346 0.36757814 0.3465805 0.42851565] | [0.14802163 0.45234376 0.85278131 0.63593754] | 1H NMR | 600MHz | CDCl3 | 8.15 (s, 1H), 7.90 (d, J = 6.0 Hz, 1H), 7.68 (d, J = 6.0 Hz, 2H), 7.55 (t, J =9.0 Hz, 1H), 7.46 (d, J = 6.0 Hz, 1H), 7.39 (td, J = 4.0, 6.0 Hz, 1H), 7.30 (t, J = 9.0 Hz, 1H) | null | [('s', [], '1H', 8.15, 8.15), ('d', ['6.0Hz'], '1H', 7.9, 7.9), ('d', ['6.0Hz'], '2H', 7.68, 7.68), ('t', ['9.0Hz'], '1H', 7.55, 7.55), ('d', ['6.0Hz'], '1H', 7.46, 7.46), ('td', ['4.0Hz', '6.0Hz'], '1H', 7.39, 7.39), ('t', ['9.0Hz'], '1H', 7.3, 7.3)] | 8 | 8 | 8 |
10.1002_asia.201601681 | Fc1ccc2oc3nc4ccccc4c-3cc2c1 | 5 | 5 | [0.16155346 0.36757814 0.3465805 0.42851565] | [0.14802163 0.45234376 0.85278131 0.63593754] | 13C NMR | 151 MHz | DMSO-d6 | 164.5, 158.5 (d, JCF = 242 Hz), 153.1, 147.9, 130.8 (d, JCF = 3.0 Hz), 130.7, 126.3, 123.7, 123.0, 122.8, 120.8 (d, JCF = 9.1 Hz), 119.8 (d, JCF = 10.6 Hz), 119.6 (d, JCF = 6.0 Hz), 119.3, 115.2 (d, JCF = 24 Hz) | null | [(164.5, None, None), (158.5, 'd', 242.0), (153.1, None, None), (147.9, None, None), (130.8, 'd', 3.0), (130.7, None, None), (126.3, None, None), (123.7, None, None), (123.0, None, None), (122.8, None, None), (120.8, 'd', 9.1), (119.8, 'd', 10.6), (119.6, 'd', 6.0), (119.3, None, None), (115.2, 'd', 24.0)] | 15 | 15 | 15 |
10.1002_asia.201601681 | Fc1ccc2oc3nc4ccccc4c-3cc2c1 | 5 | 5 | [0.16155346 0.36757814 0.3465805 0.42851565] | [0.14802163 0.45234376 0.85278131 0.63593754] | 19F NMR | 376 MHz | DMSO-d6 | -117.66 | null | [(-117.66, None, None)] | 1 | 1 | 1 |
10.1002_asia.201601681 | O(c1cccc2cc3c4ccccc4nc-3oc12)CC | 5 | 5 | [0.15934418 0.68593751 0.32089764 0.76015626] | [0.14802163 0.77656254 0.84946742 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 8.16 (s, 1H), 7.87 (d, J = 8.0 Hz, 1H), 7.67 (d, J = 8.0 Hz, 1H), 7.51 (t, J = 8.0 Hz, 1H), 7.32-7.24 (m, 3H), 7.18 (q, J = 4.0 Hz, 1H), 4.24 (q, J = 8.0 Hz, 2H), 1.55 (t, J = 8.0 Hz, 3H) | null | [('s', [], '1H', 8.16, 8.16), ('d', ['8.0Hz'], '1H', 7.87, 7.87), ('d', ['8.0Hz'], '1H', 7.67, 7.67), ('t', ['8.0Hz'], '1H', 7.51, 7.51), ('m', [], '3H', 7.32, 7.24), ('q', ['4.0Hz'], '1H', 7.18, 7.18), ('q', ['8.0Hz'], '2H', 4.24, 4.24), ('t', ['8.0Hz'], '3H', 1.55, 1.55)] | 13 | 10 | 13 |
10.1002_asia.201601681 | O(c1cccc2cc3c4ccccc4nc-3oc12)CC | 5 | 5 | [0.15934418 0.68593751 0.32089764 0.76015626] | [0.14802163 0.77656254 0.84946742 0.90468751] | 13C NMR | 151 MHz | CDCl3 | 164.5, 153.0, 147.8, 141.7, 130.1, 129.8, 125.9, 124.2, 123.4, 122.3, 121.4, 120.5, 120.1, 119.4, 115.1, 65.3, 14.9 | null | [(164.5, None, None), (153.0, None, None), (147.8, None, None), (141.7, None, None), (130.1, None, None), (129.8, None, None), (125.9, None, None), (124.2, None, None), (123.4, None, None), (122.3, None, None), (121.4, None, None), (120.5, None, None), (120.1, None, None), (119.4, None, None), (115.1, None, None), (65.... | 17 | 17 | 17 |
10.1002_asia.201601681 | Clc1ccc2cc3c4ccccc4nc-3oc2c1 | 6 | 6 | [0.16804321 0.165625 0.36121697 0.22128907] | [0.14802163 0.24765627 0.84836274 0.37656252] | 1H NMR | 400 MHz | CDCl3 | 8.14 (s, 1H), 7.87 (d, J = 8.0 Hz, 1H), 7.70-7.66 (m, 3H), 7.53 (td, J = 4.0, 8.0 Hz, 1H), 7.41 (dd, J = 4.0, 8.0 Hz, 1H), 7.29 (d, J = 8.0 Hz, 1H) | null | [('s', [], '1H', 8.14, 8.14), ('d', ['8.0Hz'], '1H', 7.87, 7.87), ('m', [], '3H', 7.7, 7.66), ('td', ['4.0Hz', '8.0Hz'], '1H', 7.53, 7.53), ('dd', ['4.0Hz', '8.0Hz'], '1H', 7.41, 7.41), ('d', ['8.0Hz'], '1H', 7.29, 7.29)] | 8 | 8 | 8 |
10.1002_asia.201601681 | Clc1ccc2cc3c4ccccc4nc-3oc2c1 | 6 | 6 | [0.16804321 0.165625 0.36121697 0.22128907] | [0.14802163 0.24765627 0.84836274 0.37656252] | 13C NMR | 151 MHz | CDCl3 | 164.1, 152.8, 151.7, 137.2, 130.4, 129.6, 128.5, 126.2, 125.1, 123.4, 122.8, 121.5, 119.7, 118.1, 118.1 | null | [(164.1, None, None), (152.8, None, None), (151.7, None, None), (137.2, None, None), (130.4, None, None), (129.6, None, None), (128.5, None, None), (126.2, None, None), (125.1, None, None), (123.4, None, None), (122.8, None, None), (121.5, None, None), (119.7, None, None), (118.1, None, None), (118.1, None, None)] | 15 | 15 | 15 |
10.1002_asia.201601681 | Clc1cc(Cl)c2cc3c4ccccc4nc-3oc2c1 | 6 | 6 | [0.16500546 0.42734377 0.35956 0.48984377] | [0.14912627 0.51679692 0.84836274 0.64570317] | 1H NMR | 400 MHz | DMSO-d6 | 8.85 (s, 1H), 8.21 (d, J = 8.0 Hz, 1H), 7.96 (d, J = 4.0 Hz, 1H), 7.79 (d, J = 1.0 Hz, 1H), 7.59-7.52 (m, 2H), 7.33 (t, J = 6.0 Hz, 1H) | null | [('s', [], '1H', 8.85, 8.85), ('d', ['8.0Hz'], '1H', 8.21, 8.21), ('d', ['4.0Hz'], '1H', 7.96, 7.96), ('d', ['1.0Hz'], '1H', 7.79, 7.79), ('m', [], '2H', 7.59, 7.52), ('t', ['6.0Hz'], '1H', 7.33, 7.33)] | 7 | 7 | 7 |
10.1002_asia.201601681 | Clc1cc(Cl)c2cc3c4ccccc4nc-3oc2c1 | 6 | 6 | [0.16500546 0.42734377 0.35956 0.48984377] | [0.14912627 0.51679692 0.84836274 0.64570317] | 13C NMR | 151 MHz | DMSO-d6 | 163.7, 153.1, 152.5, 136.2, 133.6, 131.0, 127.0, 126.1, 125.7, 124.0, 123.4, 123.4, 119.5, 117.5, 117.5 | null | [(163.7, None, None), (153.1, None, None), (152.5, None, None), (136.2, None, None), (133.6, None, None), (131.0, None, None), (127.0, None, None), (126.1, None, None), (125.7, None, None), (124.0, None, None), (123.4, None, None), (123.4, None, None), (119.5, None, None), (117.5, None, None), (117.5, None, None)] | 15 | 15 | 15 |
10.1002_asia.201601681 | O(c1ccc2nc3oc4ccccc4cc-3c2c1)C | 6 | 6 | [0.16900977 0.70156251 0.35403681 0.77656254] | [0.14857395 0.80468757 0.84946742 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 8.13 (s, 1H), 7.73 (d, J = 8.0 Hz, 1H), 7.66-7.61 (m, 2H), 7.55 (d, J = 16.0 Hz, 1H), 7.42-7.38 (m, 2H), 7.08 (dd, J = 4.0, 12.0 Hz, 1H), 3.88 (s, 3H) | null | [('s', [], '1H', 8.13, 8.13), ('d', ['8.0Hz'], '1H', 7.73, 7.73), ('m', [], '2H', 7.66, 7.61), ('d', ['16.0Hz'], '1H', 7.55, 7.55), ('m', [], '2H', 7.42, 7.38), ('dd', ['4.0Hz', '12.0Hz'], '1H', 7.08, 7.08), ('s', [], '3H', 3.88, 3.88)] | 11 | 9 | 11 |
10.1002_asia.201601681 | O(c1ccc2nc3oc4ccccc4cc-3c2c1)C | 6 | 6 | [0.16900977 0.70156251 0.35403681 0.77656254] | [0.14857395 0.80468757 0.84946742 0.90468751] | 13C NMR | 151 MHz | CDCl3 | 163.7, 155.9, 151.7, 146.7, 131.5, 129.5, 129.0, 126.3, 124.3, 124.2, 119.8, 119.2, 117.7, 116.5, 106.7, 55.9 | null | [(163.7, None, None), (155.9, None, None), (151.7, None, None), (146.7, None, None), (131.5, None, None), (129.5, None, None), (129.0, None, None), (126.3, None, None), (124.3, None, None), (124.2, None, None), (119.8, None, None), (119.2, None, None), (117.7, None, None), (116.5, None, None), (106.7, None, None), (55.... | 16 | 16 | 16 |
10.1002_asia.201601681 | Fc1ccc2c3cc4ccccc4oc-3nc2c1 | 7 | 7 | [0.16127729 0.17031251 0.34851361 0.22539064] | [0.14857395 0.24804689 0.84836274 0.43203126] | 1H NMR | 400 MHz | DMSO-d6 | 8.75 (s, 1H), 8.10-8.06 (m, 1H), 8.01 (d, J = 8.0 Hz, 1H), 7.81-7.76 (m, 2H), 7.57-7.52 (m, 1H), 7.37-7.34 (m, 1H), 7.12-7.07 (m, 1H) | null | [('s', [], '1H', 8.75, 8.75), ('m', [], '1H', 8.1, 8.06), ('d', ['8.0Hz'], '1H', 8.01, 8.01), ('m', [], '2H', 7.81, 7.76), ('m', [], '1H', 7.57, 7.52), ('m', [], '1H', 7.37, 7.34), ('m', [], '1H', 7.12, 7.07)] | 8 | 8 | 8 |
10.1002_asia.201601681 | Fc1ccc2c3cc4ccccc4oc-3nc2c1 | 7 | 7 | [0.16127729 0.17031251 0.34851361 0.22539064] | [0.14857395 0.24804689 0.84836274 0.43203126] | 13C NMR | 101 MHz | DMSO-d6 | 165.7, 164.0 (d, JCF = 245 Hz), 154.7 (d, JCF = 12.1 Hz), 151.3, 132.5, 131.8 (d, JCF = 3.0 Hz), 130.2, 125.4, 124.5, 123.8 (d, JCF = 11 Hz), 120.4 (d, JCF = 2.0 Hz), 119.8, 117.8, 109.9 (d, JCF = 24 Hz), 106.5 (d, JCF = 24 Hz) | null | [(165.7, None, None), (164.0, 'd', 245.0), (154.7, 'd', 12.1), (151.3, None, None), (132.5, None, None), (131.8, 'd', 3.0), (130.2, None, None), (125.4, None, None), (124.5, None, None), (123.8, 'd', 11.0), (120.4, 'd', 2.0), (119.8, None, None), (117.8, None, None), (109.9, 'd', 24.0), (106.5, 'd', 24.0)] | 15 | 15 | 15 |
10.1002_asia.201601681 | Fc1ccc2c3cc4ccccc4oc-3nc2c1 | 7 | 7 | [0.16127729 0.17031251 0.34851361 0.22539064] | [0.14857395 0.24804689 0.84836274 0.43203126] | 19F NMR | 376 MHz | DMSO-d6 | -109.74 | null | [(-109.74, None, None)] | 1 | 1 | 1 |
10.1002_asia.201601681 | O(C)C1C2N=C3C(=CC4C(O3)=CC=CC=4)C=2C=CC=1 | 7 | 7 | [0.1668005 0.48437504 0.36121697 0.54140626] | [0.14912627 0.5730469 0.84836274 0.72617193] | 1H NMR | 400 MHz | DMSO-d6 | 8.83 (s, 1H), 8.02 (d, J = 8.0 Hz, 1H), 7.84-7.77 (m, 2H), 7.68 (d, J = 8.0 Hz, 1H), 7.56-7.52 (m, 1H), 7.25 (t, J = 8.0 Hz, 1H), 7.15 (d, J = 8.0 Hz, 1H), 3.95 (s, 3H) | null | [('s', [], '1H', 8.83, 8.83), ('d', ['8.0Hz'], '1H', 8.02, 8.02), ('m', [], '2H', 7.84, 7.77), ('d', ['8.0Hz'], '1H', 7.68, 7.68), ('m', [], '1H', 7.56, 7.52), ('t', ['8.0Hz'], '1H', 7.25, 7.25), ('d', ['8.0Hz'], '1H', 7.15, 7.15), ('s', [], '3H', 3.95, 3.95)] | 11 | 9 | 11 |
10.1002_asia.201601681 | O(C)C1C2N=C3C(=CC4C(O3)=CC=CC=4)C=2C=CC=1 | 7 | 7 | [0.1668005 0.48437504 0.36121697 0.54140626] | [0.14912627 0.5730469 0.84836274 0.72617193] | 13C NMR | 151 MHz | DMSO-d6 | 162.9, 151.7, 150.5, 141.0, 132.6, 132.6, 130.3, 125.5, 125.4, 125.2, 123.8, 119.7, 117.8, 115.1, 114.0, 56.6 | null | [(162.9, None, None), (151.7, None, None), (150.5, None, None), (141.0, None, None), (132.6, None, None), (132.6, None, None), (130.3, None, None), (125.5, None, None), (125.4, None, None), (125.2, None, None), (123.8, None, None), (119.7, None, None), (117.8, None, None), (115.1, None, None), (114.0, None, None), (56.... | 16 | 16 | 16 |
10.1002_asia.201601681 | Fc1ccc2oc3nc4ccc(Cl)cc4c-3cc2c1 | 7 | 7 | [0.16652433 0.78281256 0.35652223 0.85781251] | [0.14967859 0.88671882 0.84946742 0.90546879] | 1H NMR | 400 MHz | DMSO-d6 | 8.80 (s, 1H), 8.16 (d, J = 1.0 Hz, 1H), 7.87 (q, J = 4.0 Hz, 2H), 7.68-7.63 (m, 1H), 7.59-7.52 (m, 2H) | null | [('s', [], '1H', 8.8, 8.8), ('d', ['1.0Hz'], '1H', 8.16, 8.16), ('q', ['4.0Hz'], '2H', 7.87, 7.87), ('m', [], '1H', 7.68, 7.63), ('m', [], '2H', 7.59, 7.52)] | 7 | 7 | 7 |
10.1002_asia.201601681 | Fc1ccc2oc3nc4ccc(Cl)cc4c-3cc2c1 | 7 | 7 | [0.16652433 0.78281256 0.35652223 0.85781251] | [0.14967859 0.88671882 0.84946742 0.90546879] | 13C NMR | 101 MHz | DMSO-d6 | 164.8, 158.7 (d, JCF = 243 Hz), 151.8, 148.2, 132.5 (d, JCF = 3.0 Hz), 130.1, 127.3, 125.5 (d, JCF = 39 Hz), 122.5, 120.6 (d, JCF = 15 Hz), 120.3, 120.1, 119.7 (d, JCF = 9.1 Hz), 115.3 (d, JCF = 24 Hz) | null | [(164.8, None, None), (158.7, 'd', 243.0), (151.8, None, None), (148.2, None, None), (132.5, 'd', 3.0), (130.1, None, None), (127.3, None, None), (125.5, 'd', 39.0), (122.5, None, None), (120.6, 'd', 15.0), (120.3, None, None), (120.1, None, None), (119.7, 'd', 9.1), (115.3, 'd', 24.0)] | 15 | 15 | 14 |
10.1002_asia.201601681 | Fc1ccc2oc3nc4ccc(Cl)cc4c-3cc2c1 | 7 | 7 | [0.16652433 0.78281256 0.35652223 0.85781251] | [0.14967859 0.88671882 0.84946742 0.90546879] | 19F NMR | 376 MHz | DMSO-d6 | -117.32 | null | [(-117.32, None, None)] | 1 | 1 | 1 |
10.1002_asia.201601681 | O(c1ccc2nc3oc4ccc(F)cc4cc-3c2c1)C | 8 | 8 | [0.17384256 0.30585938 0.38165278 0.38164065] | [0.14802163 0.39648441 0.84836274 0.58007816] | 1H NMR | 400 MHz | DMSO-d6 | 8.64 (s, 1H), 7.82-7.78 (m, 2H), 7.67-7.65 (m, 1H), 7.62-7.57 (m, 1H), 7.45 (d, J = 8.0 Hz, 1H), 7.13-7.10 (m, 1H), 3.86 (s, 3H) | null | [('s', [], '1H', 8.64, 8.64), ('m', [], '2H', 7.82, 7.78), ('m', [], '1H', 7.67, 7.65), ('m', [], '1H', 7.62, 7.57), ('d', ['8.0Hz'], '1H', 7.45, 7.45), ('m', [], '1H', 7.13, 7.1), ('s', [], '3H', 3.86, 3.86)] | 10 | 8 | 10 |
10.1002_asia.201601681 | O(c1ccc2nc3oc4ccc(F)cc4cc-3c2c1)C | 8 | 8 | [0.17384256 0.30585938 0.38165278 0.38164065] | [0.14802163 0.39648441 0.84836274 0.58007816] | 13C NMR | 101 MHz | DMSO-d6 | 163.4, 158.5 (d, JCF = 242 Hz), 156.3, 148.0 (d, JCF = 2.0 Hz), 147.1, 130.3 (d, JCF = 3.0 Hz), 127.0, 124.5, 120.6 (d, JCF = 9.0 Hz), 119.7, 119.4 (q, JCF = 8.4 Hz), 117.4, 115.0 (d, JCF = 24 Hz), 108.1, 56.4 | null | [(163.4, None, None), (158.5, 'd', 242.0), (156.3, None, None), (148.0, 'd', 2.0), (147.1, None, None), (130.3, 'd', 3.0), (127.0, None, None), (124.5, None, None), (120.6, 'd', 9.0), (119.7, None, None), (119.4, 'q', 8.4), (117.4, None, None), (115.0, 'd', 24.0), (108.1, None, None), (56.4, None, None)] | 16 | 16 | 15 |
10.1002_asia.201601681 | O(c1ccc2nc3oc4ccc(F)cc4cc-3c2c1)C | 8 | 8 | [0.17384256 0.30585938 0.38165278 0.38164065] | [0.14802163 0.39648441 0.84836274 0.58007816] | 19F NMR | 376 MHz | DMSO-d6 | -117.99 | null | [(-117.99, None, None)] | 1 | 1 | 1 |
10.1002_asia.201601681 | Cc1ccc2oc3nc4cc(F)ccc4c-3cc2c1 | 8 | 8 | [0.16390082 0.63984379 0.37281567 0.70546876] | [0.14802163 0.72968754 0.84836274 0.91406257] | 1H NMR | 600 MHz | CDCl3 | 8.12 (s, 1H), 7.82 (q, J = 4.0 Hz, 1H), 7.60 (d, J = 8.0 Hz, 1H), 7.56 (s, 1H), 7.49 (d, J = 4.0 Hz, 1H), 7.36 (d, J = 8.0 Hz, 1H), 6.99-6.96 (m, 1H), 2.50 (s, 3H) | null | [('s', [], '1H', 8.12, 8.12), ('q', ['4.0Hz'], '1H', 7.82, 7.82), ('d', ['8.0Hz'], '1H', 7.6, 7.6), ('s', [], '1H', 7.56, 7.56), ('d', ['4.0Hz'], '1H', 7.49, 7.49), ('d', ['8.0Hz'], '1H', 7.36, 7.36), ('m', [], '1H', 6.99, 6.96), ('s', [], '3H', 2.5, 2.5)] | 10 | 8 | 10 |
10.1002_asia.201601681 | Cc1ccc2oc3nc4cc(F)ccc4c-3cc2c1 | 8 | 8 | [0.16390082 0.63984379 0.37281567 0.70546876] | [0.14802163 0.72968754 0.84836274 0.91406257] | 13C NMR | 151 MHz | CDCl3 | 165.9, 164.3 (d, JCF = 246 Hz), 154.7 (d, JCF = 14 Hz), 149.5, 134.5, 132.8, 129.4 (d, JCF = 1.5 Hz), 128.7, 125.0, 122.2 (d, JCF = 11 Hz), 119.6, 119.2, 117.5, 109.7 (d, JCF = 24 Hz) , 106.9 (d, JCF = 24 Hz), 20.9 | null | [(165.9, None, None), (164.3, 'd', 246.0), (154.7, 'd', 14.0), (149.5, None, None), (134.5, None, None), (132.8, None, None), (129.4, 'd', 1.5), (128.7, None, None), (125.0, None, None), (122.2, 'd', 11.0), (119.6, None, None), (119.2, None, None), (117.5, None, None), (109.7, 'd', 24.0), (106.9, 'd', 24.0), (20.9, Non... | 16 | 16 | 16 |
10.1002_asia.201601681 | Cc1ccc2oc3nc4cc(F)ccc4c-3cc2c1 | 8 | 8 | [0.16390082 0.63984379 0.37281567 0.70546876] | [0.14802163 0.72968754 0.84836274 0.91406257] | 19F NMR | 376 MHz | CDCl3 | -108.88 | null | [(-108.88, None, None)] | 1 | 1 | 1 |
10.1002_asia.201601681 | O(c1ccc2oc3nc4cc(F)ccc4c-3cc2c1)C | 9 | 9 | [0.16928593 0.12421876 0.40678333 0.17988282] | [0.14802163 0.21171876 0.84946742 0.42031251] | 1H NMR | 600MHz | CDCl3 | 8.13 (s, 1H), 7.81 (q, J = 6.0 Hz, 1H), 7.63 (d, J = 12.0 Hz, 1H), 7.35 (d, J = 6.0 Hz, 1H), 7.25 (d, J = 6.0 Hz, 1H), 7.19 (d, J = 6.0 Hz, 1H), 6.98-6.95 (m, 1H), 3.92 (s, 3H) | null | [('s', [], '1H', 8.13, 8.13), ('q', ['6.0Hz'], '1H', 7.81, 7.81), ('d', ['12.0Hz'], '1H', 7.63, 7.63), ('d', ['6.0Hz'], '1H', 7.35, 7.35), ('d', ['6.0Hz'], '1H', 7.25, 7.25), ('d', ['6.0Hz'], '1H', 7.19, 7.19), ('m', [], '1H', 6.98, 6.95), ('s', [], '3H', 3.92, 3.92)] | 10 | 8 | 10 |
10.1002_asia.201601681 | O(c1ccc2oc3nc4cc(F)ccc4c-3cc2c1)C | 9 | 9 | [0.16928593 0.12421876 0.40678333 0.17988282] | [0.14802163 0.21171876 0.84946742 0.42031251] | 13C NMR | 151 MHz | DMSO-d6 | 165.8, 163.9 (d, JCF = 242 Hz), 156.3, 154.7 (d, JCF = 12 Hz), 145.7, 131.9 (d, JCF = 1.5 Hz), 130.1, 124.6, 123.9 (d, JCF = 11 Hz), 120.2 (t, JCF = 12 Hz), 118.9, 112.0, 109.8 (d, JCF = 23 Hz), 106.4 (d, JCF = 24 Hz), 56.3 | null | [(165.8, None, None), (163.9, 'd', 242.0), (156.3, None, None), (154.7, 'd', 12.0), (145.7, None, None), (131.9, 'd', 1.5), (130.1, None, None), (124.6, None, None), (123.9, 'd', 11.0), (120.2, 't', 12.0), (118.9, None, None), (112.0, None, None), (109.8, 'd', 23.0), (106.4, 'd', 24.0), (56.3, None, None)] | 16 | 16 | 15 |
10.1002_asia.201601681 | O(c1ccc2oc3nc4cc(F)ccc4c-3cc2c1)C | 9 | 9 | [0.16928593 0.12421876 0.40678333 0.17988282] | [0.14802163 0.21171876 0.84946742 0.42031251] | 19F NMR | 376 MHz | DMSO-d6 | -109.62 | null | [(-109.62, None, None)] | 1 | 1 | 1 |
10.1002_asia.201601681 | O(c1cccc2cc3c4ccc(F)cc4nc-3oc12)CC | 9 | 9 | [0.16486737 0.48359379 0.35320832 0.55859379] | [0.14802163 0.58203129 0.84836274 0.76640628] | 1H NMR | 400 MHz | CDCl3 | 8.11 (s, 1H), 7.78 (q, J = 4.0 Hz, 1H), 7.35-7.29 (m, 3H), 7.21-7.16 (m, 1H), 6.97-6.92 (m, 1H), 4.24 (q, J = 6.7 Hz, 2H), 1.55 (t, J = 6.0 Hz, 3H) | null | [('s', [], '1H', 8.11, 8.11), ('q', ['4.0Hz'], '1H', 7.78, 7.78), ('m', [], '3H', 7.35, 7.29), ('m', [], '1H', 7.21, 7.16), ('m', [], '1H', 6.97, 6.92), ('q', ['6.7Hz'], '2H', 4.24, 4.24), ('t', ['6.0Hz'], '3H', 1.55, 1.55)] | 12 | 9 | 12 |
10.1002_asia.201601681 | O(c1cccc2cc3c4ccc(F)cc4nc-3oc12)CC | 9 | 9 | [0.16486737 0.48359379 0.35320832 0.55859379] | [0.14802163 0.58203129 0.84836274 0.76640628] | 13C NMR | 151 MHz | CDCl3 | 165.5, 164.3 (d, JCF = 248 Hz), 154.8 (d, JCF = 12 Hz), 147.8, 141.3, 129.5 (d, JCF = 3.0 Hz), 125.0, 124.4, 122.3 (d, JCF = 9.1 Hz), 120.4, 120.1, 119.5 (d, JCF = 3.0 Hz), 115.0, 109.7 (d, JCF = 26 Hz), 106.9 (d, JCF = 24 Hz), 65.3, 14.9 | null | [(165.5, None, None), (164.3, 'd', 248.0), (154.8, 'd', 12.0), (147.8, None, None), (141.3, None, None), (129.5, 'd', 3.0), (125.0, None, None), (124.4, None, None), (122.3, 'd', 9.1), (120.4, None, None), (120.1, None, None), (119.5, 'd', 3.0), (115.0, None, None), (109.7, 'd', 26.0), (106.9, 'd', 24.0), (65.3, None, ... | 17 | 17 | 17 |
10.1002_asia.201601681 | O(c1cccc2cc3c4ccc(F)cc4nc-3oc12)CC | 9 | 9 | [0.16486737 0.48359379 0.35320832 0.55859379] | [0.14802163 0.58203129 0.84836274 0.76640628] | 19F NMR | 376 MHz | CDCl3 | -108.80 | null | [(-108.8, None, None)] | 1 | 1 | 1 |
10.1002_asia.201601681 | Fc1ccc2c3cc4cc(Cl)ccc4oc-3nc2c1 | 9 | 10 | [0.16017266 0.83359381 0.38054815 0.88828131] | [0.14802163 0.09160156 0.84836274 0.27343752] | 1H NMR | 400 MHz | DMSO-d6 | 8.68 (s, 1H), 8.08 (d, J = 6.0 Hz, 2H), 7.85-7.77 (m, 2H), 7.37 (d, J = 8.0 Hz, 1H), 7.12 (t, J = 10.0 Hz, 1H) | null | [('s', [], '1H', 8.68, 8.68), ('d', ['6.0Hz'], '2H', 8.08, 8.08), ('m', [], '2H', 7.85, 7.77), ('d', ['8.0Hz'], '1H', 7.37, 7.37), ('t', ['10.0Hz'], '1H', 7.12, 7.12)] | 7 | 7 | 7 |
10.1002_asia.201601681 | Fc1ccc2c3cc4cc(Cl)ccc4oc-3nc2c1 | 9 | 10 | [0.16017266 0.83359381 0.38054815 0.88828131] | [0.14802163 0.09160156 0.84836274 0.27343752] | 13C NMR | 101 MHz | DMSO-d6 | 165.5, 164.3 (d, JCF = 247 Hz), 119.8, 155.1 (d, JCF = 12 Hz), 149.9, 131.9, 130.2, 129.1 (d, JCF = 24 Hz), 125.6, 124.1 (d, JCF = 10 Hz), 121.2, 120.3, 119.7, 110.2 (d, JCF = 24 Hz), 106.7 (d, JCF = 24 Hz) | null | [(165.5, None, None), (164.3, 'd', 247.0), (119.8, None, None), (155.1, 'd', 12.0), (149.9, None, None), (131.9, None, None), (130.2, None, None), (129.1, 'd', 24.0), (125.6, None, None), (124.1, 'd', 10.0), (121.2, None, None), (120.3, None, None), (119.7, None, None), (110.2, 'd', 24.0), (106.7, 'd', 24.0)] | 15 | 15 | 15 |
10.1002_asia.201601681 | Fc1ccc2c3cc4cc(Cl)ccc4oc-3nc2c1 | 9 | 10 | [0.16017266 0.83359381 0.38054815 0.88828131] | [0.14802163 0.09160156 0.84836274 0.27343752] | 19F NMR | 376 MHz | DMSO-d6 | -108.96 | null | [(-108.96, None, None)] | 1 | 1 | 1 |
10.1002_asia.201601681 | Fc1ccc2c3cc4ccc(Cl)cc4oc-3nc2c1 | 10 | 10 | [0.15796338 0.32226562 0.38165278 0.3855469 ] | [0.14802163 0.41523438 0.85057205 0.59882817] | 1H NMR | 400 MHz | CDCl3 | 8.12 (s, 1H), 7.81 (q, J = 5.0 Hz, 1H), 7.72-7.70 (m, 2H), 7.43 (d, J = 8.0 Hz, 1H), 7.37 (d, J = 8.0 Hz, 1H), 7.02-6.97 (m, 1H) | null | [('s', [], '1H', 8.12, 8.12), ('q', ['5.0Hz'], '1H', 7.81, 7.81), ('m', [], '2H', 7.72, 7.7), ('d', ['8.0Hz'], '1H', 7.43, 7.43), ('d', ['8.0Hz'], '1H', 7.37, 7.37), ('m', [], '1H', 7.02, 6.97)] | 7 | 7 | 7 |
10.1002_asia.201601681 | Fc1ccc2c3cc4ccc(Cl)cc4oc-3nc2c1 | 10 | 10 | [0.15796338 0.32226562 0.38165278 0.3855469 ] | [0.14802163 0.41523438 0.85057205 0.59882817] | 19F NMR | 376 MHz | CDCl3 | -107.99 | null | [(-107.99, None, None)] | 1 | 1 | 1 |
10.1002_asia.201601681 | Fc1ccc2c3cc4c(Cl)cc(Cl)cc4oc-3nc2c1 | 10 | 10 | [0.16528161 0.66328129 0.38717598 0.72578129] | [0.14802163 0.75742193 0.84946742 0.91406257] | 1H NMR | 400 MHz | DMSO-d6 | 8.90 (s, 1H), 8.28 (q, J = 5.3 Hz, 1H), 7.99 (s, 1H), 7.83 (d, J = 4.0 Hz, 1H), 7.40 (d, J = 12 Hz, 1H), 7.14 (t, J = 8.0 Hz, 1H) | null | [('s', [], '1H', 8.9, 8.9), ('q', ['5.3Hz'], '1H', 8.28, 8.28), ('s', [], '1H', 7.99, 7.99), ('d', ['4.0Hz'], '1H', 7.83, 7.83), ('d', ['12Hz'], '1H', 7.4, 7.4), ('t', ['8.0Hz'], '1H', 7.14, 7.14)] | 6 | 6 | 6 |
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