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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_adsc.201900777 | COc1cc2c(cc1OC)C(=O)[C@](O)(C(=O)OC(C)(C)C)C2 | 14 | 14 | [0.15768722 0.37695316 0.33442946 0.42695313] | [0.14802163 0.36718754 0.84891508 0.5105469 ] | 1H NMR | 400 MHz | CDCl3 | 7.20 (s, 1H), 6.90 (s, 1H), 4.06-3.97 (m, 4H), 3.96-3.89 (m, 3H), 3.57 (d, J = 16.9 Hz, 1H), 3.13 (d, J = 16.9 Hz, 1H), 1.39 (d, J = 1.0 Hz, 9H) | null | [('s', [], '1H', 7.2, 7.2), ('s', [], '1H', 6.9, 6.9), ('m', [], '4H', 4.06, 3.97), ('m', [], '3H', 3.96, 3.89), ('d', ['16.9Hz'], '1H', 3.57, 3.57), ('d', ['16.9Hz'], '1H', 3.13, 3.13), ('d', ['1.0Hz'], '9H', 1.39, 1.39)] | 20 | 7 | 20 |
10.1002_adsc.201900777 | COc1cc2c(cc1OC)C(=O)[C@](O)(C(=O)OC(C)(C)C)C2 | 14 | 14 | [0.15768722 0.37695316 0.33442946 0.42695313] | [0.14802163 0.36718754 0.84891508 0.5105469 ] | 13C NMR | 101 MHz | CDCl3 | 199.80, 170.97, 156.55, 149.91, 148.31, 126.62, 107.30, 105.37, 83.87, 80.94, 56.47, 56.24, 39.29, 27.88 | null | [(199.8, None, None), (170.97, None, None), (156.55, None, None), (149.91, None, None), (148.31, None, None), (126.62, None, None), (107.3, None, None), (105.37, None, None), (83.87, None, None), (80.94, None, None), (56.47, None, None), (56.24, None, None), (39.29, None, None), (27.88, None, None)] | 16 | 14 | 14 |
10.1002_adsc.201900777 | C([C@]1(O)Cc2cc(Cl)ccc2C1=O)(OC)=O | 14 | 14 | [0.15823954 0.55859379 0.31426979 0.60781255] | [0.14802163 0.55273441 0.85167668 0.69687506] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 8.2 Hz, 1H), 7.50 (dq, J = 1.7, 0.8 Hz, 1H), 7.42 (ddt, J = 8.2, 1.8, 0.9 Hz, 1H), 4.12 (s, 1H), 3.75 (s, 3H), 3.71 (d, J = 17.5 Hz, 1H), 3.24 (d, J = 17.6 Hz, 1H) | null | [('d', ['8.2Hz'], '1H', 7.74, 7.74), ('dq', ['1.7Hz', '0.8Hz'], '1H', 7.5, 7.5), ('ddt', ['8.2Hz', '1.8Hz', '0.9Hz'], '1H', 7.42, 7.42), ('s', [], '1H', 4.12, 4.12), ('s', [], '3H', 3.75, 3.75), ('d', ['17.5Hz'], '1H', 3.71, 3.71), ('d', ['17.6Hz'], '1H', 3.24, 3.24)] | 9 | 6 | 9 |
10.1002_adsc.201900777 | C([C@]1(O)Cc2cc(Cl)ccc2C1=O)(OC)=O | 14 | 14 | [0.15823954 0.55859379 0.31426979 0.60781255] | [0.14802163 0.55273441 0.85167668 0.69687506] | 13C NMR | 101 MHz | CDCl3 | 199.49, 171.65, 153.65, 142.99, 132.12, 129.20, 126.89, 126.52, 80.56, 53.74, 39.09 | null | [(199.49, None, None), (171.65, None, None), (153.65, None, None), (142.99, None, None), (132.12, None, None), (129.2, None, None), (126.89, None, None), (126.52, None, None), (80.56, None, None), (53.74, None, None), (39.09, None, None)] | 11 | 11 | 11 |
10.1002_adsc.201900777 | CC1CCN(C(=O)[C@]2(O)Cc3ccccc3C2=O)CC1 | 15 | 15 | [0.15823954 0.57734379 0.30101414 0.625 ] | [0.14691699 0.57109378 0.84836274 0.73359379] | 1H NMR | 400 MHz | CDCl3 | 7.85 (d, J = 7.7 Hz, 1H), 7.67 (t, J = 7.4 Hz, 1H), 7.53-7.42 (m, 2H), 5.57 (d, J = 30.0 Hz, 1H), 4.85-4.35 (m, 1H), 3.46 (d, J = 17.8 Hz, 1H), 3.31 (d, J = 18.4 Hz, 1H), 3.18-2.94 (m, 1H), 2.75 (t, J = 22.3 Hz, 2H), 1.79-1.30 (m, 3H), 1.28-0.98 (m, 2H), 0.91 (d, J = 6.4 Hz, 3H) | null | [('d', ['7.7Hz'], '1H', 7.85, 7.85), ('t', ['7.4Hz'], '1H', 7.67, 7.67), ('m', [], '2H', 7.53, 7.42), ('d', ['30.0Hz'], '1H', 5.57, 5.57), ('m', [], '1H', 4.85, 4.35), ('d', ['17.8Hz'], '1H', 3.46, 3.46), ('d', ['18.4Hz'], '1H', 3.31, 3.31), ('m', [], '1H', 3.18, 2.94), ('t', ['22.3Hz'], '2H', 2.75, 2.75), ('m', [], '3... | 19 | 10 | 19 |
10.1002_adsc.201900777 | CC1CCN(C(=O)[C@]2(O)Cc3ccccc3C2=O)CC1 | 15 | 15 | [0.15823954 0.57734379 0.30101414 0.625 ] | [0.14691699 0.57109378 0.84836274 0.73359379] | 13C NMR | 101 MHz | CDCl3 | 201.00, 169.34, 151.10, 136.00, 134.14, 128.38, 127.05, 125.41, 78.44, 45.91, 44.54, 41.02, 33.60, 33.07, 30.95, 21.51 | null | [(201.0, None, None), (169.34, None, None), (151.1, None, None), (136.0, None, None), (134.14, None, None), (128.38, None, None), (127.05, None, None), (125.41, None, None), (78.44, None, None), (45.91, None, None), (44.54, None, None), (41.02, None, None), (33.6, None, None), (33.07, None, None), (30.95, None, None), ... | 16 | 14 | 16 |
10.1002_adsc.201900777 | c1ccc(N(C)C([C@@]2(O)C(=O)c3c(cccc3)C2)=O)cc1 | 15 | 15 | [0.15796338 0.78125007 0.26594183 0.82343754] | [0.14194611 0.77500006 0.84725811 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 7.52-7.30 (m, 2H), 7.17 (t, J = 7.5 Hz, 1H), 7.11-6.77 (m, 6H), 5.42 (d, J = 2.0 Hz, 1H), 3.55 (d, J = 18.0 Hz, 1H), 3.34 (s, 3H), 3.12 (d, J = 18.1 Hz, 1H) | null | [('m', [], '2H', 7.52, 7.3), ('t', ['7.5Hz'], '1H', 7.17, 7.17), ('m', [], '6H', 7.11, 6.77), ('d', ['2.0Hz'], '1H', 5.42, 5.42), ('d', ['18.0Hz'], '1H', 3.55, 3.55), ('s', [], '3H', 3.34, 3.34), ('d', ['18.1Hz'], '1H', 3.12, 3.12)] | 15 | 10 | 15 |
10.1002_adsc.201900777 | c1ccc(N(C)C([C@@]2(O)C(=O)c3c(cccc3)C2)=O)cc1 | 15 | 15 | [0.15796338 0.78125007 0.26594183 0.82343754] | [0.14194611 0.77500006 0.84725811 0.90000006] | 13C NMR | 101 MHz | CDCl3 | 202.38, 171.44, 151.28, 135.15, 134.58, 129.75, 129.16, 128.93, 127.42, 125.97, 124.86, 79.29, 41.64, 40.44 | null | [(202.38, None, None), (171.44, None, None), (151.28, None, None), (135.15, None, None), (134.58, None, None), (129.75, None, None), (129.16, None, None), (128.93, None, None), (127.42, None, None), (125.97, None, None), (124.86, None, None), (79.29, None, None), (41.64, None, None), (40.44, None, None)] | 17 | 15 | 14 |
10.1002_adsc.201900777 | c1(NC(=O)[C@]2(O)Cc3cc(Cl)ccc3C2=O)ccccc1 | 16 | 16 | [0.15851569 0.15273439 0.31040356 0.20371094] | [0.14691699 0.14531251 0.84781045 0.28789064] | 1H NMR | 400 MHz | DMSO-d6 | 9.89 (s, 1H), 7.90 (s, 1H), 7.79-7.58 (m, 4H), 7.38-7.26 (m, 2H), 7.15-7.00 (m, 2H), 3.74 (d, J = 17.5 Hz, 1H), 3.14 (d, J = 17.5 Hz, 1H) | null | [('s', [], '1H', 9.89, 9.89), ('s', [], '1H', 7.9, 7.9), ('m', [], '4H', 7.79, 7.58), ('m', [], '2H', 7.38, 7.26), ('m', [], '2H', 7.15, 7.0), ('d', ['17.5Hz'], '1H', 3.74, 3.74), ('d', ['17.5Hz'], '1H', 3.14, 3.14)] | 12 | 9 | 12 |
10.1002_adsc.201900777 | c1(NC(=O)[C@]2(O)Cc3cc(Cl)ccc3C2=O)ccccc1 | 16 | 16 | [0.15851569 0.15273439 0.31040356 0.20371094] | [0.14691699 0.14531251 0.84781045 0.28789064] | 13C NMR | 101 MHz | CD3OD | 203.16, 171.62, 156.21, 143.56, 138.65, 134.04, 129.86, 129.80, 127.92, 126.88, 125.88, 121.67, 82.86, 41.82 | null | [(203.16, None, None), (171.62, None, None), (156.21, None, None), (143.56, None, None), (138.65, None, None), (134.04, None, None), (129.86, None, None), (129.8, None, None), (127.92, None, None), (126.88, None, None), (125.88, None, None), (121.67, None, None), (82.86, None, None), (41.82, None, None)] | 16 | 14 | 14 |
10.1002_adsc.201900777 | O=C(Nc1ccccc1)[C@]1(O)Cc2cc(Br)ccc2C1=O | 16 | 16 | [0.15768722 0.33378909 0.30985125 0.38144533] | [0.1474693 0.3308594 0.84836274 0.47343753] | 1H NMR | 400 MHz | DMSO-d6 | 9.89 (s, 1H), 7.89 (s, 1H), 7.76-7.58 (m, 4H), 7.32-7.24 (m, 2H), 7.14-7.01 (m, 2H), 3.72 (d, J = 17.5 Hz, 1H), 3.13 (d, J = 17.5 Hz, 1H) | null | [('s', [], '1H', 9.89, 9.89), ('s', [], '1H', 7.89, 7.89), ('m', [], '4H', 7.76, 7.58), ('m', [], '2H', 7.32, 7.24), ('m', [], '2H', 7.14, 7.01), ('d', ['17.5Hz'], '1H', 3.72, 3.72), ('d', ['17.5Hz'], '1H', 3.13, 3.13)] | 12 | 9 | 12 |
10.1002_adsc.201900777 | O=C(Nc1ccccc1)[C@]1(O)Cc2cc(Br)ccc2C1=O | 16 | 16 | [0.15768722 0.33378909 0.30985125 0.38144533] | [0.1474693 0.3308594 0.84836274 0.47343753] | 13C NMR | 101 MHz | CD3OD | 203.41, 171.59, 156.26, 138.64, 134.39, 132.70, 132.38, 131.06, 129.86, 126.88, 125.89, 121.67, 82.78, 41.76 | null | [(203.41, None, None), (171.59, None, None), (156.26, None, None), (138.64, None, None), (134.39, None, None), (132.7, None, None), (132.38, None, None), (131.06, None, None), (129.86, None, None), (126.88, None, None), (125.89, None, None), (121.67, None, None), (82.78, None, None), (41.76, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202101031 | C(c1ccccc1CO)(OCc1ccccc1)=O | 13 | 13 | [0.14981667 0.62265631 0.23901626 0.65703128] | [0.14802163 0.67656253 0.85001971 0.82968756] | 1H NMR | 400 MHz | CDCl3 | 8.03 (d, J = 7.6 Hz, 1H), 7.51 (t, J = 7.2 Hz, 1H), 7.33-7.45 (m, 7H), 5.35 (s, 2H), 4.78 (s, 2H), 3.57 (br, 1H) | null | [('d', ['7.6Hz'], '1H', 8.03, 8.03), ('t', ['7.2Hz'], '1H', 7.51, 7.51), ('m', [], '7H', 7.45, 7.33), ('s', [], '2H', 5.35, 5.35), ('s', [], '2H', 4.78, 4.78), ('br', [], '1H', 3.57, 3.57)] | 14 | 10 | 14 |
10.1002_adsc.202101031 | C(c1ccccc1CO)(OCc1ccccc1)=O | 13 | 13 | [0.14981667 0.62265631 0.23901626 0.65703128] | [0.14802163 0.67656253 0.85001971 0.82968756] | 13C NMR | 100 MHz | CDCl3 | 167.7, 143.1, 135.6, 133.1, 131.2, 130.2, 128.7, 128.5, 128.3, 127.8, 67.2, 64.7 | null | [(167.7, None, None), (143.1, None, None), (135.6, None, None), (133.1, None, None), (131.2, None, None), (130.2, None, None), (128.7, None, None), (128.5, None, None), (128.3, None, None), (127.8, None, None), (67.2, None, None), (64.7, None, None)] | 15 | 13 | 12 |
10.1002_adsc.202101031 | O=Cc1ccccc1C(=O)OCc1ccccc1 | 13 | 14 | [0.14995474 0.84531256 0.23943051 0.87968753] | [0.14857395 0.09291993 0.84836274 0.24531251] | 1H NMR | 400 MHz | CDCl3 | 10.61 (s, 1H), 7.97-7.99 (m, 1H), 7.90-7.92 (m, 1H), 7.59-7.64 (m, 2H), 7.33-7.45 (m, 5H), 5.40 (s, 2H) | null | [('s', [], '1H', 10.61, 10.61), ('m', [], '1H', 7.99, 7.97), ('m', [], '1H', 7.92, 7.9), ('m', [], '2H', 7.64, 7.59), ('m', [], '5H', 7.45, 7.33), ('s', [], '2H', 5.4, 5.4)] | 12 | 9 | 12 |
10.1002_adsc.202101031 | O=Cc1ccccc1C(=O)OCc1ccccc1 | 13 | 14 | [0.14995474 0.84531256 0.23943051 0.87968753] | [0.14857395 0.09291993 0.84836274 0.24531251] | 13C NMR | 100 MHz | CDCl3 | 192.0, 166.1, 137.1, 135.3, 132.9, 132.5, 132.0, 130.4, 128.7, 128.6, 128.5, 128.4, 67.6 | null | [(192.0, None, None), (166.1, None, None), (137.1, None, None), (135.3, None, None), (132.9, None, None), (132.5, None, None), (132.0, None, None), (130.4, None, None), (128.7, None, None), (128.6, None, None), (128.5, None, None), (128.4, None, None), (67.6, None, None)] | 15 | 13 | 13 |
10.1002_adsc.202101031 | O=C(OCC1=CC=CC=C1)C1=CC(Cl)=CC=C1CO | 14 | 14 | [0.14967859 0.26171877 0.26677032 0.29531251] | [0.1474693 0.31484376 0.84725811 0.46875004] | 1H NMR | 400 MHz | CDCl3 | 7.99 (d, J = 2.0 Hz, 1H), 7.36-7.50 (m, 7H), 5.37 (s, 2H), 4.77 (s, 2H), 3.09 (br, 1H) | null | [('d', ['2.0Hz'], '1H', 7.99, 7.99), ('m', [], '7H', 7.5, 7.36), ('s', [], '2H', 5.37, 5.37), ('s', [], '2H', 4.77, 4.77), ('br', [], '1H', 3.09, 3.09)] | 13 | 9 | 13 |
10.1002_adsc.202101031 | O=C(OCC1=CC=CC=C1)C1=CC(Cl)=CC=C1CO | 14 | 14 | [0.14967859 0.26171877 0.26677032 0.29531251] | [0.1474693 0.31484376 0.84725811 0.46875004] | 13C NMR | 100 MHz | CDCl3 | 162.9, 138.2, 131.7, 130.1, 129.4, 127.9, 127.5, 126.6, 125.3, 125.2, 125.0, 64.1, 60.3 | null | [(162.9, None, None), (138.2, None, None), (131.7, None, None), (130.1, None, None), (129.4, None, None), (127.9, None, None), (127.5, None, None), (126.6, None, None), (125.3, None, None), (125.2, None, None), (125.0, None, None), (64.1, None, None), (60.3, None, None)] | 15 | 13 | 13 |
10.1002_adsc.202101031 | O=C(OCC1=CC=CC=C1)C1=CC=C(Cl)C=C1CO | 14 | 14 | [0.1502309 0.67734381 0.266218 0.71328126] | [0.14802163 0.73203131 0.84725811 0.85859379] | 1H NMR | 400 MHz | CDCl3 | 7.97 (d, J = 8.0 Hz, 1H), 7.30-7.49 (m, 7H), 5.35 (s, 2H), 4.78 (s, 2H), 3.44 (br, 1H) | null | [('d', ['8.0Hz'], '1H', 7.97, 7.97), ('m', [], '7H', 7.49, 7.3), ('s', [], '2H', 5.35, 5.35), ('s', [], '2H', 4.78, 4.78), ('br', [], '1H', 3.44, 3.44)] | 13 | 9 | 13 |
10.1002_adsc.202101031 | O=C(OCC1=CC=CC=C1)C1=CC=C(Cl)C=C1CO | 14 | 14 | [0.1502309 0.67734381 0.266218 0.71328126] | [0.14802163 0.73203131 0.84725811 0.85859379] | 13C NMR | 100 MHz | CDCl3 | 165.8, 144.3, 138.5, 134.4, 131.7, 129.0, 127.8, 127.7, 127.4, 126.9, 125.8, 66.4, 63.1 | null | [(165.8, None, None), (144.3, None, None), (138.5, None, None), (134.4, None, None), (131.7, None, None), (129.0, None, None), (127.8, None, None), (127.7, None, None), (127.4, None, None), (126.9, None, None), (125.8, None, None), (66.4, None, None), (63.1, None, None)] | 15 | 13 | 13 |
10.1002_adsc.202101031 | O=Cc1cc(Cl)ccc1C(=O)OCc1ccccc1 | 14 | 14 | [0.14995474 0.87265631 0.26677032 0.90859376] | [0.27505511 0.89843757 0.57109837 0.91250001] | 1H NMR | 400 MHz | CDCl3 | 10.61 (s, 1H), 7.96 (d, J = 8.4 Hz, 1H), 7.87 (s, 1H), 7.56 (d, J = 8.4 Hz, 1H), 7.34-7.44 (m, 5H), 5.39 (s, 2H) | null | [('s', [], '1H', 10.61, 10.61), ('d', ['8.4Hz'], '1H', 7.96, 7.96), ('s', [], '1H', 7.87, 7.87), ('d', ['8.4Hz'], '1H', 7.56, 7.56), ('m', [], '5H', 7.44, 7.34), ('s', [], '2H', 5.39, 5.39)] | 11 | 8 | 11 |
10.1002_adsc.202101031 | O=Cc1cc(Cl)ccc1C(=O)OCc1ccccc1 | 14 | 14 | [0.14995474 0.87265631 0.26677032 0.90859376] | [0.27505511 0.89843757 0.57109837 0.91250001] | 13C NMR | 100 MHz | CDCl3 | 189.6, 164.0, 138.3, 137.6, 134.0, 131.7, 131.1, 128.8, 127.75, 127.70, 127.5, 127.3, 66.8 | null | [(189.6, None, None), (164.0, None, None), (138.3, None, None), (137.6, None, None), (134.0, None, None), (131.7, None, None), (131.1, None, None), (128.8, None, None), (127.75, None, None), (127.7, None, None), (127.5, None, None), (127.3, None, None), (66.8, None, None)] | 15 | 13 | 13 |
10.1002_adsc.202101031 | C(c1cc(OC)c(OC)cc1C=O)(OCc1ccccc1)=O | 15 | 15 | [0.14940243 0.26015626 0.273122 0.29687502] | [0.1474693 0.31484376 0.84836274 0.4683594 ] | 1H NMR | 400 MHz | CDCl3 | 10.64 (s, 1H), 7.36-7.51 (m, 7H), 5.41 (s, 2H), 3.97 (s, 6H) | null | [('s', [], '1H', 10.64, 10.64), ('m', [], '7H', 7.51, 7.36), ('s', [], '2H', 5.41, 5.41), ('s', [], '6H', 3.97, 3.97)] | 16 | 9 | 16 |
10.1002_adsc.202101031 | C(c1cc(OC)c(OC)cc1C=O)(OCc1ccccc1)=O | 15 | 15 | [0.14940243 0.26015626 0.273122 0.29687502] | [0.1474693 0.31484376 0.84836274 0.4683594 ] | 13C NMR | 100 MHz | CDCl3 | 192.6, 167.3, 154.0, 153.6, 137.0, 132.9, 130.3, 130.2, 130.0, 127.6, 114.2, 111.3, 69.1, 57.98, 57.91 | null | [(192.6, None, None), (167.3, None, None), (154.0, None, None), (153.6, None, None), (137.0, None, None), (132.9, None, None), (130.3, None, None), (130.2, None, None), (130.0, None, None), (127.6, None, None), (114.2, None, None), (111.3, None, None), (69.1, None, None), (57.98, None, None), (57.91, None, None)] | 17 | 15 | 15 |
10.1002_adsc.202101031 | CC1C=C(C(OCC2C=CC=CC=2)=O)C(CO)=CC=1 | 15 | 15 | [0.15078323 0.48515628 0.27395048 0.51796876] | [0.14802163 0.53750001 0.84836274 0.69140632] | 1H NMR | 400 MHz | CDCl3 | 7.83 (s, 1H), 7.31-7.45 (m, 7H), 5.35 (s, 2H), 4.73 (s, 2H), 3.62 (br, 1H), 2.35 (s, 3H) | null | [('s', [], '1H', 7.83, 7.83), ('m', [], '7H', 7.45, 7.31), ('s', [], '2H', 5.35, 5.35), ('s', [], '2H', 4.73, 4.73), ('br', [], '1H', 3.62, 3.62), ('s', [], '3H', 2.35, 2.35)] | 16 | 10 | 16 |
10.1002_adsc.202101031 | CC1C=C(C(OCC2C=CC=CC=2)=O)C(CO)=CC=1 | 15 | 15 | [0.15078323 0.48515628 0.27395048 0.51796876] | [0.14802163 0.53750001 0.84836274 0.69140632] | 13C NMR | 100 MHz | CDCl3 | 166.8, 139.2, 136.6, 134.6, 132.7, 130.6, 129.3, 127.6, 127.5, 127.4, 127.3, 66.1, 63.4, 19.9 | null | [(166.8, None, None), (139.2, None, None), (136.6, None, None), (134.6, None, None), (132.7, None, None), (130.6, None, None), (129.3, None, None), (127.6, None, None), (127.5, None, None), (127.4, None, None), (127.3, None, None), (66.1, None, None), (63.4, None, None), (19.9, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202101031 | CC1C=C(C(OCC2C=CC=CC=2)=O)C(C=O)=CC=1 | 15 | 15 | [0.15078323 0.70664068 0.2745028 0.73945317] | [0.14857395 0.7605469 0.85112439 0.91093753] | 1H NMR | 400 MHz | CDCl3 | 10.55 (s, 1H), 7.84 (d, J = 8.0 Hz, 1H), 7.76 (s, 1H), 7.33-7.46 (m, 6H), 5.39 (s, 2H), 2.42 (s, 3H) | null | [('s', [], '1H', 10.55, 10.55), ('d', ['8.0Hz'], '1H', 7.84, 7.84), ('s', [], '1H', 7.76, 7.76), ('m', [], '6H', 7.46, 7.33), ('s', [], '2H', 5.39, 5.39), ('s', [], '3H', 2.42, 2.42)] | 14 | 9 | 14 |
10.1002_adsc.202101031 | CC1C=C(C(OCC2C=CC=CC=2)=O)C(C=O)=CC=1 | 15 | 15 | [0.15078323 0.70664068 0.2745028 0.73945317] | [0.14857395 0.7605469 0.85112439 0.91093753] | 13C NMR | 100 MHz | CDCl3 | 190.6, 165.3, 143.1, 134.3, 133.4, 132.0, 131.1, 129.9, 127.7, 127.6, 127.59, 127.53, 66.6, 20.6 | null | [(190.6, None, None), (165.3, None, None), (143.1, None, None), (134.3, None, None), (133.4, None, None), (132.0, None, None), (131.1, None, None), (129.9, None, None), (127.7, None, None), (127.6, None, None), (127.59, None, None), (127.53, None, None), (66.6, None, None), (20.6, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202101031 | c1ccc(COC(c2c(CO)ccc(Br)c2)=O)cc1 | 16 | 16 | [0.15105939 0.09550781 0.27422663 0.12910157] | [0.1474693 0.14804688 0.84781045 0.30312501] | 1H NMR | 400 MHz | CDCl3 | 8.12 (s, 1H), 7.61 (d, J = 8.4 Hz, 1H), 7.33-7.44 (m, 6H), 5.35 (s, 2H), 4.74 (d, J = 6.8 Hz, 2H), 3.66 (br, 1H) | null | [('s', [], '1H', 8.12, 8.12), ('d', ['8.4Hz'], '1H', 7.61, 7.61), ('m', [], '6H', 7.44, 7.33), ('s', [], '2H', 5.35, 5.35), ('d', ['6.8Hz'], '2H', 4.74, 4.74), ('br', [], '1H', 3.66, 3.66)] | 13 | 9 | 13 |
10.1002_adsc.202101031 | c1ccc(COC(c2c(CO)ccc(Br)c2)=O)cc1 | 16 | 16 | [0.15105939 0.09550781 0.27422663 0.12910157] | [0.1474693 0.14804688 0.84781045 0.30312501] | 13C NMR | 100 MHz | CDCl3 | 166.3, 142.1, 135.9, 135.2, 133.8, 131.5, 130.3, 128.8, 128.6, 128.4, 121.4, 67.5, 63.9 | null | [(166.3, None, None), (142.1, None, None), (135.9, None, None), (135.2, None, None), (133.8, None, None), (131.5, None, None), (130.3, None, None), (128.8, None, None), (128.6, None, None), (128.4, None, None), (121.4, None, None), (67.5, None, None), (63.9, None, None)] | 15 | 13 | 13 |
10.1002_adsc.202101031 | O=Cc1ccc(Br)cc1C(=O)OCc1ccccc1 | 16 | 16 | [0.15078323 0.31796877 0.27533128 0.35078126] | [0.14857395 0.37089847 0.85001971 0.52265629] | 1H NMR | 400 MHz | CDCl3 | 10.57 (s, 1H), 8.11 (d, J = 1.6 Hz, 1H), 7.75-7.81 (m, 2H), 7.35-7.45 (m, 5H), 5.40 (s, 2H) | null | [('s', [], '1H', 10.57, 10.57), ('d', ['1.6Hz'], '1H', 8.11, 8.11), ('m', [], '2H', 7.81, 7.75), ('m', [], '5H', 7.45, 7.35), ('s', [], '2H', 5.4, 5.4)] | 11 | 8 | 11 |
10.1002_adsc.202101031 | C(c1cc(Cl)cnc1C)(OCc1ccccc1)=O | 17 | 17 | [0.14967859 0.14941407 0.26649417 0.18613282] | [0.14802163 0.20351564 0.84836274 0.33007812] | 1H NMR | 400 MHz | CDCl3 | 8.55 (d, J = 2.4 Hz, 1H), 8.18 (d, J = 2.4 Hz, 1H), 7.33-7.45 (m, 5H), 5.33 (s, 2H), 2.80 (s, 3H) | null | [('d', ['2.4Hz'], '1H', 8.55, 8.55), ('d', ['2.4Hz'], '1H', 8.18, 8.18), ('m', [], '5H', 7.45, 7.33), ('s', [], '2H', 5.33, 5.33), ('s', [], '3H', 2.8, 2.8)] | 12 | 7 | 12 |
10.1002_adsc.202101031 | C(c1cc(Cl)cnc1C)(OCc1ccccc1)=O | 17 | 17 | [0.14967859 0.14941407 0.26649417 0.18613282] | [0.14802163 0.20351564 0.84836274 0.33007812] | 13C NMR | 125 MHz | CDCl3 | 165.0, 158.1, 150.6, 137.8, 135.2, 129.2, 128.7, 128.6, 128.5, 126.0, 67.4, 24.3 | null | [(165.0, None, None), (158.1, None, None), (150.6, None, None), (137.8, None, None), (135.2, None, None), (129.2, None, None), (128.7, None, None), (128.6, None, None), (128.5, None, None), (126.0, None, None), (67.4, None, None), (24.3, None, None)] | 14 | 12 | 12 |
10.1002_adsc.202101031 | O=Cc1ncc(Cl)cc1C(=O)OCc1ccccc1 | 17 | 17 | [0.15078323 0.34453128 0.26511338 0.38046877] | [0.14691699 0.39785158 0.85057205 0.52578126] | 1H NMR | 400 MHz | CDCl3 | 10.26 (s, 1H), 8.79 (d, J = 2.0 Hz, 1H), 8.05 (d, J = 2.0 Hz, 1H), 7.35-7.44 (m, 5H), 5.40 (s, 2H) | null | [('s', [], '1H', 10.26, 10.26), ('d', ['2.0Hz'], '1H', 8.79, 8.79), ('d', ['2.0Hz'], '1H', 8.05, 8.05), ('m', [], '5H', 7.44, 7.35), ('s', [], '2H', 5.4, 5.4)] | 10 | 7 | 10 |
10.1002_adsc.202101031 | O=Cc1ncc(Cl)cc1C(=O)OCc1ccccc1 | 17 | 17 | [0.15078323 0.34453128 0.26511338 0.38046877] | [0.14691699 0.39785158 0.85057205 0.52578126] | 13C NMR | 100 MHz | CDCl3 | 190.0, 164.8, 150.8, 149.2, 136.8, 135.5, 134.5, 129.4, 128.9, 128.8, 128.7, 68.6 | null | [(190.0, None, None), (164.8, None, None), (150.8, None, None), (149.2, None, None), (136.8, None, None), (135.5, None, None), (134.5, None, None), (129.4, None, None), (128.9, None, None), (128.8, None, None), (128.7, None, None), (68.6, None, None)] | 14 | 12 | 12 |
10.1002_adsc.202101031 | Cc1ccc(N2C(=O)Cc3ccccc32)cc1 | 18 | 18 | [0.14995474 0.39746097 0.25765704 0.47578129] | [0.1474693 0.49140629 0.84836274 0.64531253] | 1H NMR | 400 MHz | CDCl3 | 7.26-7.33 (m, 5H), 7.19 (t, J = 7.6 Hz, 1H), 7.05 (t, J = 7.6 Hz, 1H), 6.75 (d, J = 7.6 Hz, 1H), 3.69 (s, 2H), 2.41 (s, 3H) | null | [('m', [], '5H', 7.33, 7.26), ('t', ['7.6Hz'], '1H', 7.19, 7.19), ('t', ['7.6Hz'], '1H', 7.05, 7.05), ('d', ['7.6Hz'], '1H', 6.75, 6.75), ('s', [], '2H', 3.69, 3.69), ('s', [], '3H', 2.41, 2.41)] | 13 | 8 | 13 |
10.1002_adsc.202101031 | Cc1ccc(N2C(=O)Cc3ccccc32)cc1 | 18 | 18 | [0.14995474 0.39746097 0.25765704 0.47578129] | [0.1474693 0.49140629 0.84836274 0.64531253] | 13C NMR | 100 MHz | CDCl3 | 176.1, 147.0, 139.6, 133.3, 131.8, 129.3, 128.0, 126.1, 125.8, 124.2, 110.9, 37.6, 22.7 | null | [(176.1, None, None), (147.0, None, None), (139.6, None, None), (133.3, None, None), (131.8, None, None), (129.3, None, None), (128.0, None, None), (126.1, None, None), (125.8, None, None), (124.2, None, None), (110.9, None, None), (37.6, None, None), (22.7, None, None)] | 15 | 13 | 13 |
10.1002_adsc.202101031 | COc1ccc(N2C(=O)Cc3ccccc32)cc1 | 18 | 18 | [0.14967859 0.65703128 0.2675988 0.73515628] | [0.14691699 0.75117192 0.84836274 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 7.27-7.31 (m, 3H), 7.18 (t, J = 7.6 Hz, 1H), 7.01-7.06 m, 3H), 6.71 (d, J = 8.0 Hz, 1H), 3.83 (s, 3H), 3.67 (s, 2H) | null | [('m', [], '3H', 7.31, 7.27), ('t', ['7.6Hz'], '1H', 7.18, 7.18), ('d', ['8.0Hz'], '1H', 6.71, 6.71), ('s', [], '3H', 3.83, 3.83), ('s', [], '2H', 3.67, 3.67)] | 13 | 8 | 13 |
10.1002_adsc.202101031 | COc1ccc(N2C(=O)Cc3ccccc32)cc1 | 18 | 18 | [0.14967859 0.65703128 0.2675988 0.73515628] | [0.14691699 0.75117192 0.84836274 0.90468751] | 13C NMR | 100 MHz | CDCl3 | 174.7, 159.2, 145.7, 128.0, 127.8, 127.1, 124.6, 124.3, 122.7, 115.0, 109.0, 55.5, 36.0 | null | [(174.7, None, None), (159.2, None, None), (145.7, None, None), (128.0, None, None), (127.8, None, None), (127.1, None, None), (124.6, None, None), (124.3, None, None), (122.7, None, None), (115.0, None, None), (109.0, None, None), (55.5, None, None), (36.0, None, None)] | 15 | 13 | 13 |
10.1002_adsc.202101031 | O=C1Cc2ccccc2N1c1ccc(F)cc1 | 19 | 19 | [0.14995474 0.09160156 0.24550602 0.16914063] | [0.14691699 0.18476563 0.84836274 0.36757814] | 1H NMR | 400 MHz | CDCl3 | 7.35-7.39 (m, 2H), 7.29 (d, J = 7.2 Hz, 1H), 7.17-7.21 (m, 3H), 7.07 (t, J = 7.2 Hz, 1H), 6.73 (d, J = 8.0 Hz, 1H), 3.68 (s, 2H) | null | [('m', [], '2H', 7.39, 7.35), ('d', ['7.2Hz'], '1H', 7.29, 7.29), ('m', [], '3H', 7.21, 7.17), ('t', ['7.2Hz'], '1H', 7.07, 7.07), ('d', ['8.0Hz'], '1H', 6.73, 6.73), ('s', [], '2H', 3.68, 3.68)] | 10 | 7 | 10 |
10.1002_adsc.202101031 | O=C1Cc2ccccc2N1c1ccc(F)cc1 | 19 | 19 | [0.14995474 0.09160156 0.24550602 0.16914063] | [0.14691699 0.18476563 0.84836274 0.36757814] | 19F NMR | 376 MHz | CDCl3 | -111.2 (s, 1F) | null | [(-111.2, 's', None)] | 1 | 1 | 1 |
10.1002_adsc.202101031 | O=C1Cc2ccccc2N1c1ccc(Cl)cc1 | 19 | 19 | [0.14995474 0.37871097 0.2518577 0.45546876] | [0.14691699 0.47265629 0.84836274 0.62734376] | 1H NMR | 400 MHz | CDCl3 | 7.49 (d, J = 8.4 Hz, 2H), 7.36 (d, J = 8.8 Hz, 2H), 7.31 (d, J = 7.2 Hz, 1H), 7.21 (t, J = 7.6 Hz, 1H), 7.08 (t, J = 7.6 Hz, 1H), 6.78 (d, J = 8.0 Hz, 1H), 3.70 (s, 2H) | null | [('d', ['8.4Hz'], '2H', 7.49, 7.49), ('d', ['8.8Hz'], '2H', 7.36, 7.36), ('d', ['7.2Hz'], '1H', 7.31, 7.31), ('t', ['7.6Hz'], '1H', 7.21, 7.21), ('t', ['7.6Hz'], '1H', 7.08, 7.08), ('d', ['8.0Hz'], '1H', 6.78, 6.78), ('s', [], '2H', 3.7, 3.7)] | 10 | 7 | 10 |
10.1002_adsc.202101031 | O=C1Cc2ccccc2N1c1ccc(Cl)cc1 | 19 | 19 | [0.14995474 0.37871097 0.2518577 0.45546876] | [0.14691699 0.47265629 0.84836274 0.62734376] | 13C NMR | 100 MHz | CDCl3 | 174.3, 144.7, 133.7, 133.0, 129.9, 127.9, 124.8, 124.2, 123.0, 109.2, 36.0 | null | [(174.3, None, None), (144.7, None, None), (133.7, None, None), (133.0, None, None), (129.9, None, None), (127.9, None, None), (124.8, None, None), (124.2, None, None), (123.0, None, None), (109.2, None, None), (36.0, None, None)] | 14 | 12 | 11 |
10.1002_adsc.202101031 | O=C1Cc2ccccc2N1c1ccc(C(F)(F)F)cc1 | 19 | 19 | [0.14995474 0.63671875 0.26152329 0.71640631] | [0.14691699 0.73242195 0.84836274 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 7.79 (d, J = 8.0 Hz, 2H), 7.59 (d, J = 8.4 Hz, 2H), 7.34 (d, J = 7.2 Hz, 1H), 7.23 (d, J = 8.0 Hz, 1H), 7.11 (d, J = 7.6 Hz, 1H), 6.86 (d, J = 8.0 Hz, 1H), 3.74 (s, 2H) | null | [('d', ['8.0Hz'], '2H', 7.79, 7.79), ('d', ['8.4Hz'], '2H', 7.59, 7.59), ('d', ['7.2Hz'], '1H', 7.34, 7.34), ('d', ['8.0Hz'], '1H', 7.23, 7.23), ('d', ['7.6Hz'], '1H', 7.11, 7.11), ('d', ['8.0Hz'], '1H', 6.86, 6.86), ('s', [], '2H', 3.74, 3.74)] | 10 | 7 | 10 |
10.1002_adsc.202101031 | O=C1Cc2ccccc2N1c1ccc(C(F)(F)F)cc1 | 19 | 19 | [0.14995474 0.63671875 0.26152329 0.71640631] | [0.14691699 0.73242195 0.84836274 0.91406257] | 19F NMR | 376 MHz | CDCl3 | -61.0 (s, 3F) | null | [(-61.0, 's', None)] | 3 | 1 | 1 |
10.1002_adsc.202101031 | O=C1Cc2cc(Cl)ccc2N1c1ccccc1 | 20 | 20 | [0.14967859 0.08808594 0.27229351 0.15449219] | [0.14857395 0.16660157 0.85001971 0.32089846] | 1H NMR | 400 MHz | CDCl3 | 7.52 (t, J = 7.6 Hz, 2H), 7.36-7.42 (m, 3H), 7.28 (s, 1H), 7.16 (d, J = 8.4 Hz, 1H), 6.70 (d, J = 8.4 Hz, 1H), 3.69 (s, 2H) | null | [('t', ['7.6Hz'], '2H', 7.52, 7.52), ('m', [], '3H', 7.42, 7.36), ('s', [], '1H', 7.28, 7.28), ('d', ['8.4Hz'], '1H', 7.16, 7.16), ('d', ['8.4Hz'], '1H', 6.7, 6.7), ('s', [], '2H', 3.69, 3.69)] | 10 | 7 | 10 |
10.1002_adsc.202101031 | O=C1Cc2cc(Cl)ccc2N1c1ccccc1 | 20 | 20 | [0.14967859 0.08808594 0.27229351 0.15449219] | [0.14857395 0.16660157 0.85001971 0.32089846] | 13C NMR | 100 MHz | CDCl3 | 173.7, 143.8, 134.2, 129.7, 128.3, 128.1, 127.7, 126.5, 125.9, 125.0, 110.2, 35.9 | null | [(173.7, None, None), (143.8, None, None), (134.2, None, None), (129.7, None, None), (128.3, None, None), (128.1, None, None), (127.7, None, None), (126.5, None, None), (125.9, None, None), (125.0, None, None), (110.2, None, None), (35.9, None, None)] | 14 | 12 | 12 |
10.1002_adsc.202101031 | Cc1ccc2c(c1)N(c1ccccc1)C(=O)C2 | 20 | 20 | [0.15078323 0.57187502 0.27892136 0.63437506] | [0.1474693 0.6484375 0.84891508 0.80312501] | 1H NMR | 400 MHz | CDCl3 | 7.50-7.54 (m, 2H), 7.38-7.41 (m, 3H), 7.16 (d, J = 7.6 Hz, 1H), 6.87 (d, J = 7.6 Hz, 1H), 6.59 (s, 1H), 3.65 (s, 2H), 2.28 (s, 3H) | null | [('m', [], '2H', 7.54, 7.5), ('m', [], '3H', 7.41, 7.38), ('d', ['7.6Hz'], '1H', 7.16, 7.16), ('d', ['7.6Hz'], '1H', 6.87, 6.87), ('s', [], '1H', 6.59, 6.59), ('s', [], '2H', 3.65, 3.65), ('s', [], '3H', 2.28, 2.28)] | 13 | 8 | 13 |
10.1002_adsc.202101031 | Cc1ccc2c(c1)N(c1ccccc1)C(=O)C2 | 20 | 20 | [0.15078323 0.57187502 0.27892136 0.63437506] | [0.1474693 0.6484375 0.84891508 0.80312501] | 13C NMR | 100 MHz | CDCl3 | 174.8, 145.3, 137.9, 134.6, 129.6, 128.0, 126.7, 124.3, 123.3, 121.2, 110.2, 35.8, 21.7 | null | [(174.8, None, None), (145.3, None, None), (137.9, None, None), (134.6, None, None), (129.6, None, None), (128.0, None, None), (126.7, None, None), (124.3, None, None), (123.3, None, None), (121.2, None, None), (110.2, None, None), (35.8, None, None), (21.7, None, None)] | 15 | 13 | 13 |
10.1002_adsc.202101031 | Cc1cccc2c1CC(=O)N2c1ccccc1 | 20 | 20 | [0.14995474 0.81250007 0.24219211 0.89218756] | [0.2546193 0.88359378 0.52856978 0.89765629] | 1H NMR | 400 MHz | CDCl3 | 7.51 (t, J = 8.0 Hz, 2H), 7.38-7.40 (m, 3H), 7.11 (t, J = 8.0 Hz, 1H), 6.89 (d, J = 8.0 Hz, 1H), 6.62 (d, J = 8.0 Hz, 1H), 3.59 (s, 2H), 2.31 (s, 3H) | null | [('t', ['8.0Hz'], '2H', 7.51, 7.51), ('m', [], '3H', 7.4, 7.38), ('t', ['8.0Hz'], '1H', 7.11, 7.11), ('d', ['8.0Hz'], '1H', 6.89, 6.89), ('d', ['8.0Hz'], '1H', 6.62, 6.62), ('s', [], '2H', 3.59, 3.59), ('s', [], '3H', 2.31, 2.31)] | 13 | 8 | 13 |
10.1002_adsc.202101031 | Cc1cccc2c1CC(=O)N2c1ccccc1 | 20 | 20 | [0.14995474 0.81250007 0.24219211 0.89218756] | [0.2546193 0.88359378 0.52856978 0.89765629] | 13C NMR | 100 MHz | CDCl3 | 174.4, 144.9, 134.7, 134.3, 129.6, 128.0, 127.7, 126.6, 124.0, 123.1, 106.9, 35.1, 18.6 | null | [(174.4, None, None), (144.9, None, None), (134.7, None, None), (134.3, None, None), (129.6, None, None), (128.0, None, None), (127.7, None, None), (126.6, None, None), (124.0, None, None), (123.1, None, None), (106.9, None, None), (35.1, None, None), (18.6, None, None)] | 15 | 13 | 13 |
10.1002_adsc.202101031 | O=C1Cc2ccc(F)cc2N1c1ccccc1 | 21 | 21 | [0.1502309 0.25703126 0.26511338 0.31875001] | [0.14802163 0.33359377 0.84836274 0.54218754] | 1H NMR | 400 MHz | CDCl3 | 7.53 (t, J = 7.6 Hz, 2H), 7.37-7.44 (m, 3H), 7.20-7.24 (m, 1H), 6.72-6.77 (m, 1H), 6.52 (dd, J = 8.8 Hz, 2.0 Hz, 1H), 3.67 (s, 2H) | null | [('t', ['7.6Hz'], '2H', 7.53, 7.53), ('m', [], '3H', 7.44, 7.37), ('m', [], '1H', 7.24, 7.2), ('m', [], '1H', 6.77, 6.72), ('dd', ['8.8Hz', '2.0Hz'], '1H', 6.52, 6.52), ('s', [], '2H', 3.67, 3.67)] | 10 | 7 | 10 |
10.1002_adsc.202101031 | O=C1Cc2ccc(F)cc2N1c1ccccc1 | 21 | 21 | [0.1502309 0.25703126 0.26511338 0.31875001] | [0.14802163 0.33359377 0.84836274 0.54218754] | 19F NMR | 376 MHz | CDCl3 | -110.4 (s, 1F) | null | [(-110.4, 's', None)] | 1 | 1 | 1 |
10.1002_adsc.202101031 | O=C1Cc2cc(Br)ccc2N1c1ccccc1 | 21 | 21 | [0.15078323 0.55117189 0.26787497 0.61757814] | [0.14691699 0.63007817 0.84836274 0.7832032 ] | 1H NMR | 400 MHz | CDCl3 | 7.55 (t, J = 7.6 Hz, 2H), 7.39-7.45 (m, 4H), 7.34 (d, J = 8.0 Hz, 1H), 6.69 (d, J = 8.4 Hz, 1H), 3.73 (s, 2H) | null | [('t', ['7.6Hz'], '2H', 7.55, 7.55), ('m', [], '4H', 7.45, 7.39), ('d', ['8.0Hz'], '1H', 7.34, 7.34), ('d', ['8.4Hz'], '1H', 6.69, 6.69), ('s', [], '2H', 3.73, 3.73)] | 10 | 7 | 10 |
10.1002_adsc.202101031 | O=C1Cc2cc(Br)ccc2N1c1ccccc1 | 21 | 21 | [0.15078323 0.55117189 0.26787497 0.61757814] | [0.14691699 0.63007817 0.84836274 0.7832032 ] | 13C NMR | 100 MHz | CDCl3 | 173.6, 144.2, 134.1, 130.7, 129.8, 128.3, 127.8, 126.5, 126.3, 115.3, 110.7, 35.8 | null | [(173.6, None, None), (144.2, None, None), (134.1, None, None), (130.7, None, None), (129.8, None, None), (128.3, None, None), (127.8, None, None), (126.5, None, None), (126.3, None, None), (115.3, None, None), (110.7, None, None), (35.8, None, None)] | 14 | 12 | 12 |
10.1002_adsc.202101031 | Cc1cccnc1NC(C)(C)C | 22 | 22 | [0.14995474 0.39609377 0.2388782 0.43828128] | [0.14691699 0.45390628 0.84946742 0.85937507] | 1H NMR | 400 MHz | CDCl3 | 8.03 (d, J = 4.0 Hz, 1H), 7.19 (d, J = 7.2 Hz, 1H), 7.49 (dd, J = 7.2 Hz, 4.8 Hz, 1H), 4.02 (br, 1H), 2.06 (s, 3H), 1.53 (s, 9H) | null | [('d', ['4.0Hz'], '1H', 8.03, 8.03), ('d', ['7.2Hz'], '1H', 7.19, 7.19), ('dd', ['7.2Hz', '4.8Hz'], '1H', 7.49, 7.49), ('br', [], '1H', 4.02, 4.02), ('s', [], '3H', 2.06, 2.06), ('s', [], '9H', 1.53, 1.53)] | 16 | 6 | 16 |
10.1002_adsc.202101031 | Cc1cccnc1NC(C)(C)C | 22 | 22 | [0.14995474 0.39609377 0.2388782 0.43828128] | [0.14691699 0.45390628 0.84946742 0.85937507] | 13C NMR | 100 MHz | CDCl3 | 156.8, 145.0, 136.4, 116.6, 111.8, 51.2, 29.5, 17.4 | null | [(156.8, None, None), (145.0, None, None), (136.4, None, None), (116.6, None, None), (111.8, None, None), (51.2, None, None), (29.5, None, None), (17.4, None, None)] | 10 | 8 | 8 |
10.1002_adsc.202101031 | C(N(c1ncccc1C)C(C)(C)C)(OC)=O | 23 | 23 | [0.14995474 0.08691407 0.24053514 0.13632813] | [0.14857395 0.14843751 0.84836274 0.24492189] | 1H NMR | 400 MHz | CDCl3 | 8.29 (dd, J = 4.8 Hz, 1.2Hz, 1H), 7.52 (d, J = 6.8 Hz, 1H), 7.10 (dd, J = 7.2 Hz, 4.8 Hz, 1H), 3.48 (s, 3H), 2.19 (s, 3H), 1.33 (s, 9H) | null | [('dd', ['4.8Hz', '1.2Hz'], '1H', 8.29, 8.29), ('d', ['6.8Hz'], '1H', 7.52, 7.52), ('dd', ['7.2Hz', '4.8Hz'], '1H', 7.1, 7.1), ('s', [], '3H', 3.48, 3.48), ('s', [], '3H', 2.19, 2.19), ('s', [], '9H', 1.33, 1.33)] | 18 | 6 | 18 |
10.1002_adsc.202101031 | C(N(c1ncccc1C)C(C)(C)C)(OC)=O | 23 | 23 | [0.14995474 0.08691407 0.24053514 0.13632813] | [0.14857395 0.14843751 0.84836274 0.24492189] | 13C NMR | 100 MHz | CDCl3 | 153.8, 146.1, 139.0, 132.7, 122.9, 57.8, 52.2, 28.8, 18.0 | null | [(153.8, None, None), (146.1, None, None), (139.0, None, None), (132.7, None, None), (122.9, None, None), (57.8, None, None), (52.2, None, None), (28.8, None, None), (18.0, None, None)] | 12 | 10 | 9 |
10.1002_adsc.202101031 | CC(C)(C)N1C(=O)Cc2cccnc21 | 23 | 23 | [0.14981667 0.4839844 0.24150171 0.53632817] | [0.14912627 0.55625002 0.84836274 0.65390631] | 1H NMR | 400 MHz | CDCl3 | 8.02 (d, J = 5.2 Hz, 1H), 7.26 (d, J = 7.2 Hz, 1H), 6.74 (dd, J = 7.2 Hz, 5.2 Hz, 1H), 3.31 (s, 2H), 1.65 (s, 9H) | null | [('d', ['5.2Hz'], '1H', 8.02, 8.02), ('d', ['7.2Hz'], '1H', 7.26, 7.26), ('dd', ['7.2Hz', '5.2Hz'], '1H', 6.74, 6.74), ('s', [], '2H', 3.31, 3.31), ('s', [], '9H', 1.65, 1.65)] | 14 | 5 | 14 |
10.1002_adsc.202101031 | CC(C)(C)N1C(=O)Cc2cccnc21 | 23 | 23 | [0.14981667 0.4839844 0.24150171 0.53632817] | [0.14912627 0.55625002 0.84836274 0.65390631] | 13C NMR | 100 MHz | CDCl3 | 174.9, 159.9, 145.7, 130.8, 119.5, 117.1, 58.5, 35.9, 28.8 | null | [(174.9, None, None), (159.9, None, None), (145.7, None, None), (130.8, None, None), (119.5, None, None), (117.1, None, None), (58.5, None, None), (35.9, None, None), (28.8, None, None)] | 11 | 9 | 9 |
10.1002_adsc.202101031 | CC(C)(C)N1C(=O)Cc2ccccc21 | 23 | 23 | [0.14995474 0.69687506 0.2416398 0.74843751] | [0.14857395 0.76914068 0.84781045 0.84062503] | 1H NMR | 400 MHz | CDCl3 | 7.27 (d, J = 7.6 Hz, 1H), 7.19-7.23 (m, 2H), 7.00 (t, J = 7.2 Hz, 1H), 3.49 (s, 2H), 1.75 (s, 9H) | null | [('d', ['7.6Hz'], '1H', 7.27, 7.27), ('m', [], '2H', 7.23, 7.19), ('t', ['7.2Hz'], '1H', 7.0, 7.0), ('s', [], '2H', 3.49, 3.49), ('s', [], '9H', 1.75, 1.75)] | 15 | 6 | 15 |
10.1002_adsc.202101031 | CC(C)(C)N1C(=O)Cc2ccccc21 | 23 | 23 | [0.14995474 0.69687506 0.2416398 0.74843751] | [0.14857395 0.76914068 0.84781045 0.84062503] | 13C NMR | 100 MHz | CDCl3 | 175.8, 145.5, 127.0, 125.6, 124.2, 121.4, 113.0, 57.6, 37.4, 29.1 | null | [(175.8, None, None), (145.5, None, None), (127.0, None, None), (125.6, None, None), (124.2, None, None), (121.4, None, None), (113.0, None, None), (57.6, None, None), (37.4, None, None), (29.1, None, None)] | 12 | 10 | 10 |
10.1002_adsc.202101031 | Fc1c(F)c(F)c(OC(=O)c2c(CC3c4c(cccc4)N(Cc4ccccc4)C3=O)cccc2)c(F)c1F | 24 | 24 | [0.14967859 0.09052735 0.2902439 0.15478516] | [0.1474693 0.19453126 0.85278131 0.46015626] | 1H NMR | 400 MHz | CDCl3 | 8.27 (d, J = 8.0 Hz, 1H), 7.58 (td, J = 7.6 Hz, 0.8 Hz, 1H), 7.41-7.47 (m, 2H), 7.23-7.29 (m, 5H), 7.12 (t, J = 7.6 Hz, 1H), 6.85-6.92 (m, 2H), 6.68 (d, J = 8.0 Hz, 1H), 4.83-4.94 (m, 2H), 3.89 (t, J = 7.2 Hz, 1H), 3.80 (dd, J = 13.2 Hz, 7.2 Hz, 1H), 3.50 (dd, J = 13.2 Hz, 7.6Hz, 1H) | null | [('d', ['8.0Hz'], '1H', 8.27, 8.27), ('td', ['7.6Hz', '0.8Hz'], '1H', 7.58, 7.58), ('m', [], '2H', 7.47, 7.41), ('m', [], '5H', 7.29, 7.23), ('t', ['7.6Hz'], '1H', 7.12, 7.12), ('m', [], '2H', 6.92, 6.85), ('d', ['8.0Hz'], '1H', 6.68, 6.68), ('m', [], '2H', 4.94, 4.83), ('t', ['7.2Hz'], '1H', 3.89, 3.89), ('dd', ['13.2... | 18 | 14 | 18 |
10.1002_adsc.202101031 | Fc1c(F)c(F)c(OC(=O)c2c(CC3c4c(cccc4)N(Cc4ccccc4)C3=O)cccc2)c(F)c1F | 24 | 24 | [0.14967859 0.09052735 0.2902439 0.15478516] | [0.1474693 0.19453126 0.85278131 0.46015626] | 13C NMR | 100 MHz | CDCl3 | 177.1, 162.6, 143.1, 142.3, 135.8, 133.8, 133.2, 132.2, 128.7, 128.2, 128.0, 127.5, 127.4, 127.3, 126.0, 124.5, 122.2, 108.9, 46.0, 43.6, 35.5 | null | [(177.1, None, None), (162.6, None, None), (143.1, None, None), (142.3, None, None), (135.8, None, None), (133.8, None, None), (133.2, None, None), (132.2, None, None), (128.7, None, None), (128.2, None, None), (128.0, None, None), (127.5, None, None), (127.4, None, None), (127.3, None, None), (126.0, None, None), (124... | 29 | 25 | 21 |
10.1002_adsc.202101031 | Fc1c(F)c(F)c(OC(=O)c2c(CC3c4c(cccc4)N(Cc4ccccc4)C3=O)cccc2)c(F)c1F | 24 | 24 | [0.14967859 0.09052735 0.2902439 0.15478516] | [0.1474693 0.19453126 0.85278131 0.46015626] | 19F NMR | 376 MHz | CDCl3 | -152.2 (d, J = 18.0 Hz, 2F),-158.0 (t, J = 21.7 Hz, 1F),-162.3 (t, J = 19.8 Hz, 2F) | null | [(-152.2, 'd', 18.0), (-158.0, 't', 21.7), (-162.3, 't', 19.8)] | 5 | 3 | 3 |
10.1002_adsc.202101031 | O(C(=O)c1ccccc1CC1C(=O)N(C)c2ccccc21)C(F)(F)C(F)(F)F | 25 | 25 | [0.1502309 0.67421876 0.29245318 0.73828132] | [0.1474693 0.77812503 0.84836274 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 8.28 (d, J = 7.6 Hz, 1H), 7.62 (t, J = 7.6 Hz, 1H), 7.41-7.48 (m, 2H), 7.22-7.24 (m, 1H), 6.92 (t, J = 7.6 Hz, 1H), 6.77-6.80 (m, 2H), 3.70-3.79 (m, 2H), 3.40 (dd, J = 13.2 Hz, 7.6 Hz, 1H), 3.19 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 8.28, 8.28), ('t', ['7.6Hz'], '1H', 7.62, 7.62), ('m', [], '2H', 7.48, 7.41), ('m', [], '1H', 7.24, 7.22), ('t', ['7.6Hz'], '1H', 6.92, 6.92), ('m', [], '2H', 6.8, 6.77), ('m', [], '2H', 3.79, 3.7), ('dd', ['13.2Hz', '7.6Hz'], '1H', 3.4, 3.4), ('s', [], '3H', 3.19, 3.19)] | 14 | 11 | 14 |
10.1002_adsc.202101031 | O(C(=O)c1ccccc1CC1C(=O)N(C)c2ccccc21)C(F)(F)C(F)(F)F | 25 | 25 | [0.1502309 0.67421876 0.29245318 0.73828132] | [0.1474693 0.77812503 0.84836274 0.90468751] | 19F NMR | 376 MHz | CDCl3 | -151.8 (d, J = 18.1 Hz, 2F),-157.5 (t, J = 21.7 Hz, 1F),-161.8 (t, J = 20.0 Hz, 2F) | null | [(-151.8, 'd', 18.1), (-157.5, 't', 21.7), (-161.8, 't', 20.0)] | 5 | 2 | 3 |
10.1002_adsc.202101031 | Fc1c(F)c(F)c(OC(=O)c2c(CC3c4c(cccc4)N(c4ccccc4)C3=O)cccc2)c(F)c1F | 26 | 26 | [0.15962033 0.20078125 0.29714789 0.26562502] | [0.1474693 0.30625002 0.84891508 0.56953129] | 1H NMR | 400 MHz | CDCl3 | 8.28 (d, J = 8.0 Hz, 1H), 7.61 (t, J = 7.6 Hz, 1H), 7.44-7.52 (m, 4H), 7.35-7.40 (m, 3H), 7.14-7.18 (m, 1H), 6.95-6.99 (m, 2H), 6.77 (d, J = 7.6 Hz, 1H), 3.97 (t, J = 7.6 Hz, 1H), 3.82 (dd, J = 13.2 Hz, 7.2Hz, 1H), 3.60 (dd, J = 13.2 Hz, 7.2Hz, 1H) | null | [('d', ['8.0Hz'], '1H', 8.28, 8.28), ('t', ['7.6Hz'], '1H', 7.61, 7.61), ('m', [], '4H', 7.52, 7.44), ('m', [], '3H', 7.4, 7.35), ('m', [], '1H', 7.18, 7.14), ('m', [], '2H', 6.99, 6.95), ('d', ['7.6Hz'], '1H', 6.77, 6.77), ('t', ['7.6Hz'], '1H', 3.97, 3.97), ('dd', ['13.2Hz', '7.2Hz'], '1H', 3.82, 3.82), ('dd', ['13.2... | 16 | 13 | 16 |
10.1002_adsc.202101031 | Fc1c(F)c(F)c(OC(=O)c2c(CC3c4c(cccc4)N(c4ccccc4)C3=O)cccc2)c(F)c1F | 26 | 26 | [0.15962033 0.20078125 0.29714789 0.26562502] | [0.1474693 0.30625002 0.84891508 0.56953129] | 13C NMR | 100 MHz | CDCl3 | 176.4, 162.6, 143.9, 142.3, 134.4, 133.8, 133.2, 132.2, 129.5, 128.1, 128.0, 127.9, 127.4, 126.5, 126.0, 124.7, 122.7, 109.2, 46.2, 35.7 | null | [(176.4, None, None), (162.6, None, None), (143.9, None, None), (142.3, None, None), (134.4, None, None), (133.8, None, None), (133.2, None, None), (132.2, None, None), (129.5, None, None), (128.1, None, None), (128.0, None, None), (127.9, None, None), (127.4, None, None), (126.5, None, None), (126.0, None, None), (124... | 28 | 24 | 20 |
10.1002_adsc.202101031 | Fc1c(F)c(F)c(OC(=O)c2c(CC3c4c(cccc4)N(c4ccccc4)C3=O)cccc2)c(F)c1F | 26 | 26 | [0.15962033 0.20078125 0.29714789 0.26562502] | [0.1474693 0.30625002 0.84891508 0.56953129] | 19F NMR | 376 MHz | CDCl3 | -152.2 (d, J = 17.8 Hz, 2F),-158.0 (t, J = 21.7 Hz, 1F),-162.3 (dd, J = 21.1 Hz, 18.5 Hz, 2F) | null | [(-152.2, 'd', 17.8), (-158.0, 't', 21.7), ([-162.3, -162.3], 'dd', ['21.1Hz', '18.5Hz'])] | 5 | 3 | 3 |
10.1002_adsc.202101031 | COc1ccc(CN2c3c(cccc3)C(Cc3c(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cccc3)C2=O)cc1 | 29 | 29 | [0.14967859 0.0913086 0.3032234 0.15478516] | [0.14857395 0.16757813 0.84836274 0.20976564] | 1H NMR | 400 MHz | CDCl3 | 8.27 (d, J = 8.0 Hz, 1H), 7.56-7.60 (m, 1H), 7.41-7.47 (m, 2H), 7.19 (d, J = 8.4 Hz, 2H), 7.12 (t, J = 7.6 Hz, 1H), 6.79-6.91 (m, 4H), 6.71 (d, J = 7.6 Hz, 1H), 4.77-4.87 (m, 2H), 3.78-3.87 (m, 2H), 3.76 (s, 3H), 3.48 (dd, J = 13.2 Hz, 7.2 Hz, 1H) | null | [('d', ['8.0Hz'], '1H', 8.27, 8.27), ('m', [], '1H', 7.6, 7.56), ('m', [], '2H', 7.47, 7.41), ('d', ['8.4Hz'], '2H', 7.19, 7.19), ('t', ['7.6Hz'], '1H', 7.12, 7.12), ('m', [], '4H', 6.91, 6.79), ('d', ['7.6Hz'], '1H', 6.71, 6.71), ('m', [], '2H', 4.87, 4.77), ('m', [], '2H', 3.87, 3.78), ('s', [], '3H', 3.76, 3.76), ('... | 20 | 14 | 20 |
10.1002_adsc.202101031 | COc1ccc(CN2c3c(cccc3)C(Cc3c(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cccc3)C2=O)cc1 | 29 | 29 | [0.14967859 0.0913086 0.3032234 0.15478516] | [0.14857395 0.16757813 0.84836274 0.20976564] | 13C NMR | 125 MHz | CDCl3 | 176.9, 162.6, 159.0, 143.2, 142.4, 133.8, 133.2, 132.2, 128.7, 128.2, 128.0, 127.9, 127.3, 126.1, 124.5, 122.1, 114.0, 108.9, 55.2, 46.0, 43.1, 35.4 | null | [(176.9, None, None), (162.6, None, None), (159.0, None, None), (143.2, None, None), (142.4, None, None), (133.8, None, None), (133.2, None, None), (132.2, None, None), (128.7, None, None), (128.2, None, None), (128.0, None, None), (127.9, None, None), (127.3, None, None), (126.1, None, None), (124.5, None, None), (122... | 30 | 26 | 22 |
10.1002_adsc.202101031 | COc1ccc(CN2c3c(cccc3)C(Cc3c(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cccc3)C2=O)cc1 | 29 | 29 | [0.14967859 0.0913086 0.3032234 0.15478516] | [0.14857395 0.16757813 0.84836274 0.20976564] | 19F NMR | 376 MHz | CDCl3 | -148.1 (d, J = 18.1 Hz, 2F),-153.9 (t, J = 21.6 Hz, 1F),-158.2 (t, J = 20.1 Hz, 2F) | null | [(-148.1, 'd', 18.1), (-153.9, 't', 21.6), (-158.2, 't', 20.1)] | 5 | 3 | 3 |
10.1002_adsc.202101031 | CC(C)(C)N1c2c(cccc2)C(Cc2c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cccc2)C1=O | 29 | 29 | [0.14995474 0.49765627 0.29687175 0.56250004] | [0.1474693 0.59921877 0.84946742 0.83984382] | 1H NMR | 400 MHz | CDCl3 | 8.27 (d, J = 8.0 Hz, 1H), 7.58-7.62 (m, 1H), 7.41-7.47 (m, 2H), 7.16-7.25 (m, 2H), 6.87-6.94 (m, 2H), 3.77 (dd, J = 12.8 Hz, 6.8 Hz, 1H), 3.69 (t, J = 6.8 Hz, 1H), 3.47 (dd, J = 12.8 Hz, 6.8 Hz, 1H), 1.72 (s, 9H) | null | [('d', ['8.0Hz'], '1H', 8.27, 8.27), ('m', [], '1H', 7.62, 7.58), ('m', [], '2H', 7.47, 7.41), ('m', [], '2H', 7.25, 7.16), ('m', [], '2H', 6.94, 6.87), ('dd', ['12.8Hz', '6.8Hz'], '1H', 3.77, 3.77), ('t', ['6.8Hz'], '1H', 3.69, 3.69), ('dd', ['12.8Hz', '6.8Hz'], '1H', 3.47, 3.47), ('s', [], '9H', 1.72, 1.72)] | 20 | 11 | 20 |
10.1002_adsc.202101031 | CC(C)(C)N1c2c(cccc2)C(Cc2c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cccc2)C1=O | 29 | 29 | [0.14995474 0.49765627 0.29687175 0.56250004] | [0.1474693 0.59921877 0.84946742 0.83984382] | 13C NMR | 100 MHz | CDCl3 | 177.7, 162.6, 144.3, 142.6, 133.6, 133.1, 132.0, 129.2, 127.2, 127.1, 126.1, 124.4, 121.2, 112.8, 57.5, 46.8, 35.8, 29.1 | null | [(177.7, None, None), (162.6, None, None), (144.3, None, None), (142.6, None, None), (133.6, None, None), (133.1, None, None), (132.0, None, None), (129.2, None, None), (127.2, None, None), (127.1, None, None), (126.1, None, None), (124.4, None, None), (121.2, None, None), (112.8, None, None), (57.5, None, None), (46.8... | 26 | 22 | 18 |
10.1002_adsc.202101031 | CC(C)(C)N1c2c(cccc2)C(Cc2c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cccc2)C1=O | 29 | 29 | [0.14995474 0.49765627 0.29687175 0.56250004] | [0.1474693 0.59921877 0.84946742 0.83984382] | 19F NMR | 376 MHz | CDCl3 | -152.2 (d, J = 17.9 Hz, 2F),-158.1 (t, J = 21.6 Hz, 1F),-162.4 (t, J = 19.5 Hz, 2F) | null | [(-152.2, 'd', 17.9), (-158.1, 't', 21.6), (-162.4, 't', 19.5)] | 5 | 3 | 3 |
10.1002_adsc.202101031 | Fc1c(F)c(F)c(OC(=O)c2c(CC3c4c(cc(F)cc4)N(c4ccccc4)C3=O)cccc2)c(F)c1F | 30 | 30 | [0.14995474 0.09619142 0.2916247 0.16904297] | [0.14802163 0.18710938 0.84836274 0.50664065] | 1H NMR | 400 MHz | CDCl3 | 8.28 (d, J = 8.0 Hz, 1H), 7.61 (t, J = 7.6 Hz, 1H), 7.39-7.53 (m, 5H), 7.34 (d, J = 7.2 Hz, 2H), 6.86-6.89 (m, 1H), 6.62-6.67 (m, 1H), 6.50 (dd, J = 9.2 Hz, 2.0 Hz, 1H), 3.92 (t, J = 7.2 Hz, 1H), 3.82 (dd, J = 13.6 Hz, 7.2 Hz, 1H), 3.57 (dd, J = 13.2 Hz, 7.2 Hz, 1H) | null | [('d', ['8.0Hz'], '1H', 8.28, 8.28), ('t', ['7.6Hz'], '1H', 7.61, 7.61), ('m', [], '5H', 7.53, 7.39), ('d', ['7.2Hz'], '2H', 7.34, 7.34), ('m', [], '1H', 6.89, 6.86), ('m', [], '1H', 6.67, 6.62), ('dd', ['9.2Hz', '2.0Hz'], '1H', 6.5, 6.5), ('t', ['7.2Hz'], '1H', 3.92, 3.92), ('dd', ['13.6Hz', '7.2Hz'], '1H', 3.82, 3.82... | 15 | 12 | 15 |
10.1002_adsc.202101031 | Fc1c(F)c(F)c(OC(=O)c2c(CC3c4c(cc(F)cc4)N(c4ccccc4)C3=O)cccc2)c(F)c1F | 30 | 30 | [0.14995474 0.09619142 0.2916247 0.16904297] | [0.14802163 0.18710938 0.84836274 0.50664065] | 19F NMR | 376 MHz | CDCl3 | -112.0 (s, 1F),-152.3 (d, J = 20.0 Hz, 2F),-157.8 (t, J = 21.7 Hz, 1F),-162.2 (t, J = 21.0 Hz, 2F) | null | [(-112.0, 's', None), (-152.3, 'd', 20.0), (-157.8, 't', 21.7), (-162.2, 't', 21.0)] | 6 | 4 | 4 |
10.1002_adsc.202101031 | O(C(=O)c1ccccc1CC1C(=O)N(c2ccccc2)c2cc(C)ccc21)C(F)(F)C(F)(F)F | 30 | 30 | [0.1502309 0.52265629 0.29880486 0.59531252] | [0.1474693 0.61250004 0.85222902 0.87656256] | 1H NMR | 400 MHz | CDCl3 | 8.28 (d, J = 7.6 Hz, 1H), 7.60 (t, J = 7.2 Hz, 1H), 7.35-7.53 (m, 7H), 6.76-6.82 (m, 2H), 6.58 (s, 1H), 3.92 (t, J = 7.2 Hz, 1H), 3.82 (dd, J = 13.2 Hz, 7.2 Hz, 1H), 3.57 (dd, J = 13.2 Hz, 7.2 Hz, 1H), 2.26 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 8.28, 8.28), ('t', ['7.2Hz'], '1H', 7.6, 7.6), ('m', [], '7H', 7.53, 7.35), ('m', [], '2H', 6.82, 6.76), ('s', [], '1H', 6.58, 6.58), ('t', ['7.2Hz'], '1H', 3.92, 3.92), ('dd', ['13.2Hz', '7.2Hz'], '1H', 3.82, 3.82), ('dd', ['13.2Hz', '7.2Hz'], '1H', 3.57, 3.57), ('s', [], '3H', 2.26, 2.26)] | 18 | 13 | 18 |
10.1002_adsc.202101031 | O(C(=O)c1ccccc1CC1C(=O)N(c2ccccc2)c2cc(C)ccc21)C(F)(F)C(F)(F)F | 30 | 30 | [0.1502309 0.52265629 0.29880486 0.59531252] | [0.1474693 0.61250004 0.85222902 0.87656256] | 13C NMR | 100 MHz | CDCl3 | 177.6, 163.6, 145.0, 143.3, 139.0, 135.5, 134.7, 134.1, 133.1, 130.4, 128.8, 128.3, 127.5, 127.0, 126.0, 125.4, 124.1, 110.9, 47.0, 36.7, 22.6 | null | [(177.6, None, None), (163.6, None, None), (145.0, None, None), (143.3, None, None), (139.0, None, None), (135.5, None, None), (134.7, None, None), (134.1, None, None), (133.1, None, None), (130.4, None, None), (128.8, None, None), (128.3, None, None), (127.5, None, None), (127.0, None, None), (126.0, None, None), (125... | 25 | 23 | 21 |
10.1002_adsc.202101031 | O(C(=O)c1ccccc1CC1C(=O)N(c2ccccc2)c2cc(C)ccc21)C(F)(F)C(F)(F)F | 30 | 30 | [0.1502309 0.52265629 0.29880486 0.59531252] | [0.1474693 0.61250004 0.85222902 0.87656256] | 19F NMR | 376 MHz | CDCl3 | -152.2 (d, J = 18.9 Hz, 2F),-158.0 (t, J = 21.7 Hz, 1F),-162.3 (t, J = 20.2 Hz, 2F) | null | [(-152.2, 'd', 18.9), (-158.0, 't', 21.7), (-162.3, 't', 20.2)] | 5 | 2 | 3 |
10.1002_adsc.202101031 | O(C(=O)c1ccccc1CC1C(=O)N(c2ccccc2)c2ccc(Cl)cc21)C(F)(F)C(F)(F)F | 31 | 31 | [0.14995474 0.48984377 0.29052007 0.57109378] | [0.14802163 0.58515629 0.85222902 0.87734376] | 1H NMR | 400 MHz | CDCl3 | 8.32 (d, J = 8.0 Hz, 1H), 7.63 (t, J = 7.6 Hz, 1H), 7.45-7.51 (m, 4H), 7.39 (t, J = 7.6 Hz, 1H), 7.33 (d, J = 7.6 Hz, 2H), 7.14 (dd, J = 8.4 Hz, 1.6 Hz, 1H), 6.92 (s, 1H), 6.70 (d, J = 8.4 Hz, 1H), 3.96 (t, J = 7.2 Hz, 1H), 3.75 (dd, J = 13.6 Hz, 7.6 Hz, 1H), 3.59 (dd, J = 13.2 Hz, 7.2 Hz, 1H) | null | [('d', ['8.0Hz'], '1H', 8.32, 8.32), ('t', ['7.6Hz'], '1H', 7.63, 7.63), ('m', [], '4H', 7.51, 7.45), ('t', ['7.6Hz'], '1H', 7.39, 7.39), ('d', ['7.6Hz'], '2H', 7.33, 7.33), ('dd', ['8.4Hz', '1.6Hz'], '1H', 7.14, 7.14), ('s', [], '1H', 6.92, 6.92), ('d', ['8.4Hz'], '1H', 6.7, 6.7), ('t', ['7.2Hz'], '1H', 3.96, 3.96), (... | 15 | 12 | 15 |
10.1002_adsc.202101031 | O(C(=O)c1ccccc1CC1C(=O)N(c2ccccc2)c2ccc(Cl)cc21)C(F)(F)C(F)(F)F | 31 | 31 | [0.14995474 0.48984377 0.29052007 0.57109378] | [0.14802163 0.58515629 0.85222902 0.87734376] | 13C NMR | 100 MHz | CDCl3 | 175.9, 162.5, 142.4, 141.7, 134.0, 133.9, 133.2, 132.3, 129.7, 129.6, 128.2, 128.0, 127.9, 127.6, 126.3, 125.8, 125.1, 110.1, 46.1, 35.8 | null | [(175.9, None, None), (162.5, None, None), (142.4, None, None), (141.7, None, None), (134.0, None, None), (133.9, None, None), (133.2, None, None), (132.3, None, None), (129.7, None, None), (129.6, None, None), (128.2, None, None), (128.0, None, None), (127.9, None, None), (127.6, None, None), (126.3, None, None), (125... | 24 | 22 | 20 |
10.1002_adsc.202101031 | O(C(=O)c1ccccc1CC1C(=O)N(c2ccccc2)c2ccc(Cl)cc21)C(F)(F)C(F)(F)F | 31 | 31 | [0.14995474 0.48984377 0.29052007 0.57109378] | [0.14802163 0.58515629 0.85222902 0.87734376] | 19F NMR | 376 MHz | CDCl3 | -157.5 (d, J = 17.5 Hz, 2F),-163.2 (t, J = 21.7 Hz, 1F),-167.5 (dd, J = 21.7 Hz, 17.5 Hz, 2F) | null | [(-157.5, 'd', 17.5), (-163.2, 't', 21.7), ([-167.5, -167.5], 'dd', ['21.7Hz', '17.5Hz'])] | 5 | 2 | 3 |
10.1002_adsc.202101031 | O(C(=O)c1ccccc1CC1C(=O)N(c2ccccc2)c2ccc(Br)cc21)C(F)(F)C(F)(F)F | 32 | 32 | [0.14967859 0.09252931 0.28941541 0.17265626] | [0.1474693 0.18681642 0.85278131 0.47890626] | 1H NMR | 400 MHz | CDCl3 | 8.32 (d, J = 8.0 Hz, 1H), 7.64 (t, J = 7.6 Hz, 1H), 7.45-7.52 (m, 4H), 7.28-7.41 (m, 4H), 7.05 (s, 1H), 6.66 (d, J = 8.4 Hz, 1H), 3.95 (t, J = 7.2 Hz, 1H), 3.73 (dd, J = 13.6 Hz, 7.6 Hz, 1H), 3.58 (dd, J = 13.6 Hz, 7.6 Hz, 1H) | null | [('d', ['8.0Hz'], '1H', 8.32, 8.32), ('t', ['7.6Hz'], '1H', 7.64, 7.64), ('m', [], '4H', 7.52, 7.45), ('m', [], '4H', 7.41, 7.28), ('s', [], '1H', 7.05, 7.05), ('d', ['8.4Hz'], '1H', 6.66, 6.66), ('t', ['7.2Hz'], '1H', 3.95, 3.95), ('dd', ['13.6Hz', '7.6Hz'], '1H', 3.73, 3.73), ('dd', ['13.6Hz', '7.6Hz'], '1H', 3.58, 3... | 15 | 12 | 15 |
10.1002_adsc.202101031 | O(C(=O)c1ccccc1CC1C(=O)N(c2ccccc2)c2ccc(Br)cc21)C(F)(F)C(F)(F)F | 32 | 32 | [0.14967859 0.09252931 0.28941541 0.17265626] | [0.1474693 0.18681642 0.85278131 0.47890626] | 13C NMR | 100 MHz | CDCl3 | 175.6, 162.6, 143.0, 141.8, 134.1, 133.9, 133.3, 132.3, 130.8, 130.1, 129.6, 128.2, 127.9, 127.7, 126.4, 125.9, 115.2, 110.6, 46.0, 35.9 | null | [(175.6, None, None), (162.6, None, None), (143.0, None, None), (141.8, None, None), (134.1, None, None), (133.9, None, None), (133.3, None, None), (132.3, None, None), (130.8, None, None), (130.1, None, None), (129.6, None, None), (128.2, None, None), (127.9, None, None), (127.7, None, None), (126.4, None, None), (125... | 24 | 22 | 20 |
10.1002_adsc.202101031 | O(C(=O)c1ccccc1CC1C(=O)N(c2ccccc2)c2ccc(Br)cc21)C(F)(F)C(F)(F)F | 32 | 32 | [0.14967859 0.09252931 0.28941541 0.17265626] | [0.1474693 0.18681642 0.85278131 0.47890626] | 19F NMR | 376 MHz | CDCl3 | -152.1 (d, J = 17.7 Hz, 2F),-157.9 (t, J = 21.7 Hz, 1F),-162.2 (dd, J = 21.6 Hz, 17.8 Hz, 2F) | null | [(-152.1, 'd', 17.7), (-157.9, 't', 21.7), ([-162.2, -162.2], 'dd', ['21.6Hz', '17.8Hz'])] | 5 | 2 | 3 |
10.1002_adsc.202101031 | O(C(=O)c1cc(OC)c(OC)cc1CC1C(=O)N(c2ccccc2)c2ccccc21)C(F)(F)C(F)(F)F | 33 | 33 | [0.14912627 0.46328126 0.29217701 0.54296879] | [0.14802163 0.55703126 0.84725811 0.59921877] | 1H NMR | 400 MHz | CDCl3 | 7.72 (s, 1H), 7.50 (t, J = 7.6 Hz, 2H), 7.33-7.40 (m, 3H), 7.15 (t, J = 7.2 Hz, 1H), 6.96-7.03 (m, 2H), 6.91 (s, 1H), 6.75 (d, J = 7.6 Hz, 1H), 3.86-3.96 (m, 8H), 3.56 (dd, J = 12.0 Hz, 5.6 Hz, 1H) | null | [('s', [], '1H', 7.72, 7.72), ('t', ['7.6Hz'], '2H', 7.5, 7.5), ('m', [], '3H', 7.4, 7.33), ('t', ['7.2Hz'], '1H', 7.15, 7.15), ('m', [], '2H', 7.03, 6.96), ('s', [], '1H', 6.91, 6.91), ('d', ['7.6Hz'], '1H', 6.75, 6.75), ('m', [], '8H', 3.96, 3.86), ('dd', ['12.0Hz', '5.6Hz'], '1H', 3.56, 3.56)] | 20 | 13 | 20 |
10.1002_adsc.202101031 | O(C(=O)c1cc(OC)c(OC)cc1CC1C(=O)N(c2ccccc2)c2ccccc21)C(F)(F)C(F)(F)F | 33 | 33 | [0.14912627 0.46328126 0.29217701 0.54296879] | [0.14802163 0.55703126 0.84725811 0.59921877] | 13C NMR | 100 MHz | CDCl3 | 176.6, 162.1, 153.2, 147.4, 143.9, 137.6, 134.5, 129.5, 128.03, 128.01, 127.9, 126.5, 124.9, 122.6, 117.3, 115.3, 114.0, 109.2, 56.2, 56.1, 46.6, 35.1 | null | [(176.6, None, None), (162.1, None, None), (153.2, None, None), (147.4, None, None), (143.9, None, None), (137.6, None, None), (134.5, None, None), (129.5, None, None), (128.03, None, None), (128.01, None, None), (127.9, None, None), (126.5, None, None), (124.9, None, None), (122.6, None, None), (117.3, None, None), (1... | 26 | 24 | 22 |
10.1002_adsc.202101031 | O(C(=O)c1cc(OC)c(OC)cc1CC1C(=O)N(c2ccccc2)c2ccccc21)C(F)(F)C(F)(F)F | 33 | 33 | [0.14912627 0.46328126 0.29217701 0.54296879] | [0.14802163 0.55703126 0.84725811 0.59921877] | 19F NMR | 376 MHz | CDCl3 | -154.1 (t, J = 24.0 Hz, 2F),-160.1 (d, J = 29.7 Hz, 1F),-164.4 (dd, J = 48.3 Hz, 21.3 Hz, 2F) | null | [(-154.1, 't', 24.0), (-160.1, 'd', 29.7), ([-164.4, -164.4], 'dd', ['48.3Hz', '21.3Hz'])] | 5 | 2 | 3 |
10.1002_adsc.202101031 | O(C(=O)c1ccc(Cl)cc1CC1C(=O)N(c2ccccc2)c2ccccc21)C(F)(F)C(F)(F)F | 34 | 34 | [0.14967859 0.09160156 0.29134855 0.1734375 ] | [0.14802163 0.18710938 0.84836274 0.45078127] | 1H NMR | 500 MHz | CDCl3 | 8.24 (d, J = 8.5 Hz, 1H), 7.53-7.56 (m, 3H), 7.39-7.46 (m, 4H), 7.21 (t, J = 7.5 Hz, 1H), 7.03-7.09 (m, 2H), 6.80 (d, J = 8.0 Hz, 1H), 3.98 (t, J = 7.0 Hz, 1H), 3.85 (dd, J = 13.5 Hz, 8.0 Hz, 1H), 3.65 (dd, J = 13.5 Hz, 6.5 Hz, 1H) | null | [('d', ['8.5Hz'], '1H', 8.24, 8.24), ('m', [], '3H', 7.56, 7.53), ('m', [], '4H', 7.46, 7.39), ('t', ['7.5Hz'], '1H', 7.21, 7.21), ('m', [], '2H', 7.09, 7.03), ('d', ['8.0Hz'], '1H', 6.8, 6.8), ('t', ['7.0Hz'], '1H', 3.98, 3.98), ('dd', ['13.5Hz', '8.0Hz'], '1H', 3.85, 3.85), ('dd', ['13.5Hz', '6.5Hz'], '1H', 3.65, 3.6... | 15 | 12 | 15 |
10.1002_adsc.202101031 | O(C(=O)c1ccc(Cl)cc1CC1C(=O)N(c2ccccc2)c2ccccc21)C(F)(F)C(F)(F)F | 34 | 34 | [0.14967859 0.09160156 0.29134855 0.1734375 ] | [0.14802163 0.18710938 0.84836274 0.45078127] | 13C NMR | 125 MHz | CDCl3 | 176.3, 161.9, 144.3, 143.9, 140.4, 134.2, 133.4, 133.0, 129.6, 128.19, 128.16, 127.7, 127.6, 126.6, 124.6, 124.3, 122.8, 109.4, 46.0, 35.2 | null | [(176.3, None, None), (161.9, None, None), (144.3, None, None), (143.9, None, None), (140.4, None, None), (134.2, None, None), (133.4, None, None), (133.0, None, None), (129.6, None, None), (128.19, None, None), (128.16, None, None), (127.7, None, None), (127.6, None, None), (126.6, None, None), (124.6, None, None), (1... | 24 | 22 | 20 |
10.1002_adsc.202101031 | O(C(=O)c1ccc(Cl)cc1CC1C(=O)N(c2ccccc2)c2ccccc21)C(F)(F)C(F)(F)F | 34 | 34 | [0.14967859 0.09160156 0.29134855 0.1734375 ] | [0.14802163 0.18710938 0.84836274 0.45078127] | 19F NMR | 376 MHz | CDCl3 | -152.2 (d, J = 19.3 Hz, 2F),-157.6 (t, J = 21.5 Hz, 1F),-162.0 (t, J = 20.2 Hz, 2F) | null | [(-152.2, 'd', 19.3), (-157.6, 't', 21.5), (-162.0, 't', 20.2)] | 5 | 2 | 3 |
10.1002_adsc.202101031 | O(C(=O)c1cc(Cl)ccc1CC1C(=O)N(c2ccccc2)c2ccccc21)C(F)(F)C(F)(F)F | 34 | 34 | [0.14967859 0.46328126 0.29217701 0.54296879] | [0.14802163 0.55703126 0.85278131 0.82187506] | 1H NMR | 400 MHz | CDCl3 | 8.24 (d, J = 2.0 Hz, 1H), 7.34-7.58 (m, 7H), 7.18 (t, J = 7.6 Hz, 1H), 6.99-7.06 (m, 2H), 6.78 (d, J = 7.6 Hz, 1H), 3.91 (t, J = 7.2 Hz, 1H), 3.72 (dd, J = 13.6 Hz, 7.6 Hz, 1H), 3.63 (dd, J = 13.2 Hz, 6.8 Hz, 1H) | null | [('d', ['2.0Hz'], '1H', 8.24, 8.24), ('m', [], '7H', 7.58, 7.34), ('t', ['7.6Hz'], '1H', 7.18, 7.18), ('m', [], '2H', 7.06, 6.99), ('d', ['7.6Hz'], '1H', 6.78, 6.78), ('t', ['7.2Hz'], '1H', 3.91, 3.91), ('dd', ['13.6Hz', '7.6Hz'], '1H', 3.72, 3.72), ('dd', ['13.2Hz', '6.8Hz'], '1H', 3.63, 3.63)] | 15 | 12 | 15 |
10.1002_adsc.202101031 | O(C(=O)c1cc(Cl)ccc1CC1C(=O)N(c2ccccc2)c2ccccc21)C(F)(F)C(F)(F)F | 34 | 34 | [0.14967859 0.46328126 0.29217701 0.54296879] | [0.14802163 0.55703126 0.85278131 0.82187506] | 13C NMR | 100 MHz | CDCl3 | 176.3, 161.6, 143.9, 140.7, 134.6, 134.3, 133.7, 133.3, 131.9, 129.6, 128.1, 128.0, 127.8, 127.3, 126.4, 124.6, 122.8, 109.4, 46.1, 35.1 | null | [(176.3, None, None), (161.6, None, None), (143.9, None, None), (140.7, None, None), (134.6, None, None), (134.3, None, None), (133.7, None, None), (133.3, None, None), (131.9, None, None), (129.6, None, None), (128.1, None, None), (128.0, None, None), (127.8, None, None), (127.3, None, None), (126.4, None, None), (124... | 24 | 22 | 20 |
10.1002_adsc.202101031 | O(C(=O)c1cc(Cl)ccc1CC1C(=O)N(c2ccccc2)c2ccccc21)C(F)(F)C(F)(F)F | 34 | 34 | [0.14967859 0.46328126 0.29217701 0.54296879] | [0.14802163 0.55703126 0.85278131 0.82187506] | 19F NMR | 376 MHz | CDCl3 | -154.0 (d, J = 17.7 Hz, 2F),-159.3 (t, J = 21.7 Hz, 1F),-163.9 (dd, J = 21.4 Hz, 18.1 Hz, 2F) | null | [(-154.0, 'd', 17.7), (-159.3, 't', 21.7), ([-163.9, -163.9], 'dd', ['21.4Hz', '18.1Hz'])] | 5 | 2 | 3 |
10.1002_adsc.202101031 | O(C(=O)c1cc(Br)ccc1CC1C(=O)N(c2ccccc2)c2ccccc21)C(F)(F)C(F)(F)F | 34 | 35 | [0.1502309 0.83437501 0.28996775 0.91250001] | [0.1474693 0.09492188 0.85222902 0.41406254] | 1H NMR | 400 MHz | CDCl3 | 8.39 (d, J = 0.8 Hz, 1H), 7.71 (dd, J = 8.4 Hz, 1.2 Hz, 1H), 7.49 (t, J = 7.6 Hz, 2H), 7.34-7.40 (m, 4H), 7.17 (t, J = 7.6 Hz, 1H), 6.99-7.06 (m, 2H), 6.78 (d, J = 8.0 Hz, 1H), 3.92 (t, J = 7.2 Hz, 1H), 3.71 (dd, J = 13.6 Hz, 7.6 Hz, 1H), 3.61 (dd, J = 13.6 Hz, 6.8 Hz, 1H) | null | [('d', ['0.8Hz'], '1H', 8.39, 8.39), ('dd', ['8.4Hz', '1.2Hz'], '1H', 7.71, 7.71), ('t', ['7.6Hz'], '2H', 7.49, 7.49), ('m', [], '4H', 7.4, 7.34), ('t', ['7.6Hz'], '1H', 7.17, 7.17), ('m', [], '2H', 7.06, 6.99), ('d', ['8.0Hz'], '1H', 6.78, 6.78), ('t', ['7.2Hz'], '1H', 3.92, 3.92), ('dd', ['13.6Hz', '7.6Hz'], '1H', 3.... | 15 | 12 | 15 |
10.1002_adsc.202101031 | O(C(=O)c1cc(Br)ccc1CC1C(=O)N(c2ccccc2)c2ccccc21)C(F)(F)C(F)(F)F | 34 | 35 | [0.1502309 0.83437501 0.28996775 0.91250001] | [0.1474693 0.09492188 0.85222902 0.41406254] | 13C NMR | 100 MHz | CDCl3 | 175.9, 161.2, 143.5, 140.8, 136.3, 134.47, 134.41, 133.9, 129.2, 127.8, 127.7, 127.4, 127.3, 126.1, 124.3, 122.5, 120.7, 109.0, 45.7, 34.8 | null | [(175.9, None, None), (161.2, None, None), (143.5, None, None), (140.8, None, None), (136.3, None, None), (134.47, None, None), (134.41, None, None), (133.9, None, None), (129.2, None, None), (127.8, None, None), (127.7, None, None), (127.4, None, None), (127.3, None, None), (126.1, None, None), (124.3, None, None), (1... | 24 | 22 | 20 |
10.1002_adsc.202101031 | O(C(=O)c1cc(Br)ccc1CC1C(=O)N(c2ccccc2)c2ccccc21)C(F)(F)C(F)(F)F | 34 | 35 | [0.1502309 0.83437501 0.28996775 0.91250001] | [0.1474693 0.09492188 0.85222902 0.41406254] | 19F NMR | 376 MHz | CDCl3 | -152.0 (d, J = 17.9 Hz, 1F),-157.4 (t, J = 21.7 Hz, 2F),-161.9 (dd, J = 21.4 Hz, 18.2 Hz, 2F) | null | [(-152.0, 'd', 17.9), (-157.4, 't', 21.7), ([-161.9, -161.9], 'dd', ['21.4Hz', '18.2Hz'])] | 5 | 2 | 3 |
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