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.9b03918 | C(C(=O)OCC)(c1ccn(-c2cc(Br)ccc2Cc2ccccc2)c1)C(F)(F)F | 5 | 5 | [0.41644892 0.2574219 0.5799355 0.34023439] | [0.14912627 0.34902345 0.83179316 0.38027345] | 1H NMR | 500 MHz | CDCl3 | 7.45 (dd, J = 8.2, 2.1 Hz, 1H), 7.43 (d, J = 2.0 Hz, 1H), 7.24-7.19 (m, 2H), 7.16 (t, J = 8.1 Hz, 2H), 6.91 (d, J = 7.0 Hz, 2H), 6.76 (t, J = 1.8 Hz, 1H), 6.63 (t, J = 2.5 Hz, 1H), 6.33 (s, 1H), 4.30-4.18 (m, 3H), 3.80 (s, 2H), 1.28 (t, J = 7.1 Hz, 3H) | null | [('dd', ['8.2Hz', '2.1Hz'], '1H', 7.45, 7.45), ('d', ['2.0Hz'], '1H', 7.43, 7.43), ('m', [], '2H', 7.24, 7.19), ('t', ['8.1Hz'], '2H', 7.16, 7.16), ('d', ['7.0Hz'], '2H', 6.91, 6.91), ('t', ['1.8Hz'], '1H', 6.76, 6.76), ('t', ['2.5Hz'], '1H', 6.63, 6.63), ('s', [], '1H', 6.33, 6.33), ('m', [], '3H', 4.3, 4.18), ('s', [... | 19 | 13 | 19 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2cc(Br)ccc2Cc2ccccc2)c1)C(F)(F)F | 5 | 5 | [0.41644892 0.2574219 0.5799355 0.34023439] | [0.14912627 0.34902345 0.83179316 0.38027345] | 13C NMR | 126 MHz | CDCl3 | 166.73 (q, J = 2.5 Hz), 140.90, 139.38, 136.19, 132.45, 131.36, 130.26, 128.57, 128.53, 126.39, 123.94 (q, J = 279.7 Hz), 122.65, 122.17, 120.11, 112.57, 110.17, 61.88, 49.16 (q, J = 30.2 Hz), 36.80, 14.01 | null | [(166.73, 'q', 2.5), (140.9, None, None), (139.38, None, None), (136.19, None, None), (132.45, None, None), (131.36, None, None), (130.26, None, None), (128.57, None, None), (128.53, None, None), (126.39, None, None), (123.94, 'q', 279.7), (122.65, None, None), (122.17, None, None), (120.11, None, None), (112.57, None,... | 22 | 20 | 20 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2cc(Br)ccc2Cc2ccccc2)c1)C(F)(F)F | 5 | 5 | [0.41644892 0.2574219 0.5799355 0.34023439] | [0.14912627 0.34902345 0.83179316 0.38027345] | 19F NMR | 471 MHz | CDCl3 | -68.61 | null | [(-68.61, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2Cc2ccc3ccccc3c2)c1)C(F)(F)F | 5 | 5 | [0.42915225 0.55234377 0.56723215 0.65546879] | [0.14857395 0.66445314 0.8323455 0.69492193] | 1H NMR | 500 MHz | CDCl3 | 7.78-7.74 (m, 1H), 7.69 (d, J = 8.2 Hz, 2H), 7.44-7.38 (m, 2H), 7.36-7.32 (m, 3H), 7.29 (dt, J = 12.3, 6.1 Hz, 2H), 7.10 (dd, J = 8.4, 1.0 Hz, 1H), 6.84 (s, 1H), 6.64 (t, J = 2.4 Hz, 1H), 6.33 (s, 1H), 4.32-4.25 (m, 1H), 4.25-4.16 (m, 2H), 4.00 (s, 2H), 1.24 (t, J = 7.1 Hz, 3H) | null | [('m', [], '1H', 7.78, 7.74), ('d', ['8.2Hz'], '2H', 7.69, 7.69), ('m', [], '2H', 7.44, 7.38), ('m', [], '3H', 7.36, 7.32), ('dt', ['12.3Hz', '6.1Hz'], '2H', 7.29, 7.29), ('dd', ['8.4Hz', '1.0Hz'], '1H', 7.1, 7.1), ('s', [], '1H', 6.84, 6.84), ('t', ['2.4Hz'], '1H', 6.64, 6.64), ('s', [], '1H', 6.33, 6.33), ('m', [], '... | 22 | 18 | 22 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2Cc2ccc3ccccc3c2)c1)C(F)(F)F | 5 | 5 | [0.42915225 0.55234377 0.56723215 0.65546879] | [0.14857395 0.66445314 0.8323455 0.69492193] | 13C NMR | 126 MHz | CDCl3 | 166.87 (q, J = 2.5 Hz), 139.96, 137.55, 136.90, 133.54, 132.08, 131.19, 128.35, 128.05, 127.60, 127.58, 127.31, 127.22, 127.00, 126.02, 125.47, 124.05 (q, J = 281.0 Hz), 122.89, 122.34, 112.14, 109.69, 61.83, 49.27 (q, J = 30.2 Hz), 37.35, 13.99 | null | [(166.87, 'q', 2.5), (139.96, None, None), (137.55, None, None), (136.9, None, None), (133.54, None, None), (132.08, None, None), (131.19, None, None), (128.35, None, None), (128.05, None, None), (127.6, None, None), (127.58, None, None), (127.31, None, None), (127.22, None, None), (127.0, None, None), (126.02, None, N... | 26 | 26 | 25 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2Cc2ccc3ccccc3c2)c1)C(F)(F)F | 5 | 5 | [0.42915225 0.55234377 0.56723215 0.65546879] | [0.14857395 0.66445314 0.8323455 0.69492193] | 19F NMR | 471 MHz | CDCl3 | -68.57 | null | [(-68.57, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2Cc2cccc3ccccc23)c1)C(F)(F)F | 6 | 6 | [0.42804762 0.08979493 0.56667981 0.17421876] | [0.14912627 0.18261721 0.83179316 0.21308594] | 1H NMR | 500 MHz | CDCl3 | 7.86-7.81 (m, 1H), 7.73 (t, J = 7.3 Hz, 2H), 7.47-7.42 (m, 1H), 7.41 (dd, J = 8.2, 1.4 Hz, 1H), 7.38 (dd, J = 12.6, 5.3 Hz, 1H), 7.33 (dd, J = 7.7, 1.3 Hz, 1H), 7.27 (td, J = 7.6, 1.3 Hz, 1H), 7.24-7.19 (m, 1H), 7.12 (d, J = 7.0 Hz, 1H), 7.08 (d, J = 7.6 Hz, 1H), 6.94 (s, 1H), 6.78 (t, J = 2.5 Hz, 1H), 6.34 (s, 1H), 4.... | null | [('m', [], '1H', 7.86, 7.81), ('t', ['7.3Hz'], '2H', 7.73, 7.73), ('m', [], '1H', 7.47, 7.42), ('dd', ['8.2Hz', '1.4Hz'], '1H', 7.41, 7.41), ('dd', ['12.6Hz', '5.3Hz'], '1H', 7.38, 7.38), ('dd', ['7.7Hz', '1.3Hz'], '1H', 7.33, 7.33), ('td', ['7.6Hz', '1.3Hz'], '1H', 7.27, 7.27), ('m', [], '1H', 7.24, 7.19), ('d', ['7.0... | 22 | 18 | 22 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2Cc2cccc3ccccc23)c1)C(F)(F)F | 6 | 6 | [0.42804762 0.08979493 0.56667981 0.17421876] | [0.14912627 0.18261721 0.83179316 0.21308594] | 13C NMR | 126 MHz | CDCl3 | 166.85 (q, J = 2.5 Hz), 139.83, 136.20, 135.94, 133.88, 131.91, 130.81, 128.71, 128.21, 127.34, 127.19, 127.11, 126.98, 126.10, 125.70, 125.52, 125.00 (q, J = 281.0 Hz), 123.80, 122.82, 122.31, 112.28, 109.92, 61.81, 49.25 (q, J = 30.2 Hz), 34.00, 13.97 | null | [(166.85, 'q', 2.5), (139.83, None, None), (136.2, None, None), (135.94, None, None), (133.88, None, None), (131.91, None, None), (130.81, None, None), (128.71, None, None), (128.21, None, None), (127.34, None, None), (127.19, None, None), (127.11, None, None), (126.98, None, None), (126.1, None, None), (125.7, None, N... | 26 | 26 | 26 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2Cc2cccc3ccccc23)c1)C(F)(F)F | 6 | 6 | [0.42804762 0.08979493 0.56667981 0.17421876] | [0.14912627 0.18261721 0.83179316 0.21308594] | 19F NMR | 471 MHz | CDCl3 | -68.66 | null | [(-68.66, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2Cc2ccc3c4c(cccc24)CC3)c1)C(F)(F)F | 6 | 6 | [0.42804762 0.44375001 0.56667981 0.54296879] | [0.1474693 0.55312501 0.8323455 0.58437501] | 1H NMR | 500 MHz | CDCl3 | 7.39 (d, J = 8.0 Hz, 1H), 7.35 (dd, J = 8.3, 6.7 Hz, 1H), 7.29 (dd, J = 7.7, 1.5 Hz, 1H), 7.25-7.21 (m, 2H), 7.21-7.17 (m, 1H), 7.16-7.10 (m, 2H), 7.02 (d, J = 7.0 Hz, 1H), 6.95 (t, J = 1.8 Hz, 1H), 6.77 (t, J = 2.5 Hz, 1H), 6.35 (s, 1H), 4.29 (q, J = 8.5 Hz, 1H), 4.23-4.11 (m, 4H), 3.34 (dd, J = 16.6, 8.1 Hz, 4H), 1.2... | null | [('d', ['8.0Hz'], '1H', 7.39, 7.39), ('dd', ['8.3Hz', '6.7Hz'], '1H', 7.35, 7.35), ('dd', ['7.7Hz', '1.5Hz'], '1H', 7.29, 7.29), ('m', [], '2H', 7.25, 7.21), ('m', [], '1H', 7.21, 7.17), ('m', [], '2H', 7.16, 7.1), ('d', ['7.0Hz'], '1H', 7.02, 7.02), ('t', ['1.8Hz'], '1H', 6.95, 6.95), ('t', ['2.5Hz'], '1H', 6.77, 6.77... | 24 | 18 | 24 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2Cc2ccc3c4c(cccc24)CC3)c1)C(F)(F)F | 6 | 6 | [0.42804762 0.44375001 0.56667981 0.54296879] | [0.1474693 0.55312501 0.8323455 0.58437501] | 13C NMR | 126 MHz | CDCl3 | 166.89 (q, J = 2.6 Hz), 146.44, 144.93, 139.88, 139.65, 136.64, 131.76, 130.84, 130.50, 128.52, 128.17, 127.86, 127.04, 126.96, 124.11 (q, J = 279.7 Hz), 122.93, 122.41, 119.33, 119.30, 119.04, 112.28, 109.89, 61.81, 49.34 (q, J = 30.2 Hz), 33.01, 30.62, 29.92, 14.01 | null | [(166.89, 'q', 2.6), (146.44, None, None), (144.93, None, None), (139.88, None, None), (139.65, None, None), (136.64, None, None), (131.76, None, None), (130.84, None, None), (130.5, None, None), (128.52, None, None), (128.17, None, None), (127.86, None, None), (127.04, None, None), (126.96, None, None), (124.11, 'q', ... | 28 | 28 | 28 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2Cc2ccc3c4c(cccc24)CC3)c1)C(F)(F)F | 6 | 6 | [0.42804762 0.44375001 0.56667981 0.54296879] | [0.1474693 0.55312501 0.8323455 0.58437501] | 19F NMR | 471 MHz | CDCl3 | -68.56 | null | [(-68.56, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | c1(-c2ccccc2)ccc(Cc2ccccc2-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)cc1 | 6 | 6 | [0.42859994 0.77578126 0.56667981 0.87734376] | [0.14857395 0.88671882 0.8323455 0.89921878] | 1H NMR | 500 MHz | CDCl3 | 7.54 (d, J = 7.4 Hz, 2H), 7.46-7.39 (m, 4H), 7.37-7.23 (m, 5H), 7.00 (d, J = 8.1 Hz, 2H), 6.80 (s, 1H), 6.67 (t, J = 2.5 Hz, 1H), 6.34 (s, 1H), 4.32-4.27 (m, 1H), 4.26-4.15 (m, 2H), 3.88 (s, 2H), 1.26 (t, J = 7.1 Hz, 3H) | null | [('d', ['7.4Hz'], '2H', 7.54, 7.54), ('m', [], '4H', 7.46, 7.39), ('m', [], '5H', 7.37, 7.23), ('d', ['8.1Hz'], '2H', 7.0, 7.0), ('s', [], '1H', 6.8, 6.8), ('t', ['2.5Hz'], '1H', 6.67, 6.67), ('s', [], '1H', 6.34, 6.34), ('m', [], '1H', 4.32, 4.27), ('m', [], '2H', 4.26, 4.15), ('s', [], '2H', 3.88, 3.88), ('t', ['7.1H... | 24 | 16 | 24 |
10.1021_acs.orglett.9b03918 | c1(-c2ccccc2)ccc(Cc2ccccc2-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)cc1 | 6 | 6 | [0.42859994 0.77578126 0.56667981 0.87734376] | [0.14857395 0.88671882 0.8323455 0.89921878] | 13C NMR | 126 MHz | CDCl3 | 166.85 (q, J = 2.6 Hz), 140.89, 139.93, 139.18, 139.11, 137.07, 131.11, 129.06, 128.75, 128.38, 127.36, 127.29, 127.13, 126.98, 124.05 (q, J = 281.0 Hz), 122.82, 122.38, 109.73, 61.82, 49.29 (q, J = 30.2 Hz), 46.31, 36.87, 14.01 | null | [(166.85, 'q', 2.6), (140.89, None, None), (139.93, None, None), (139.18, None, None), (139.11, None, None), (137.07, None, None), (131.11, None, None), (129.06, None, None), (128.75, None, None), (128.38, None, None), (127.36, None, None), (127.29, None, None), (127.13, None, None), (126.98, None, None), (124.05, 'q',... | 28 | 24 | 23 |
10.1021_acs.orglett.9b03918 | c1(-c2ccccc2)ccc(Cc2ccccc2-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)cc1 | 6 | 6 | [0.42859994 0.77578126 0.56667981 0.87734376] | [0.14857395 0.88671882 0.8323455 0.89921878] | 19F NMR | 471 MHz | CDCl3 | -68.59 | null | [(-68.59, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2Cc2ccco2)c1)C(F)(F)F | 7 | 7 | [0.42804762 0.27753907 0.56667981 0.35566407] | [0.14857395 0.36757814 0.83179316 0.39882814] | 13C NMR | 126 MHz | CDCl3 | 166.83 (q, J = 2.5 Hz), 153.35, 141.61, 139.75, 134.21, 130.82, 128.28, 127.52, 127.13, 124.04 (q, J = 281.0 Hz), 122.86, 122.46, 112.15, 110.28, 109.77, 106.58, 61.79, 49.30 (q, J = 30.2 Hz), 29.79, 13.97 | null | [(166.83, 'q', 2.5), (153.35, None, None), (141.61, None, None), (139.75, None, None), (134.21, None, None), (130.82, None, None), (128.28, None, None), (127.52, None, None), (127.13, None, None), (124.04, 'q', 281.0), (122.86, None, None), (122.46, None, None), (112.15, None, None), (110.28, None, None), (109.77, None... | 20 | 20 | 20 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2Cc2ccco2)c1)C(F)(F)F | 7 | 7 | [0.42804762 0.27753907 0.56667981 0.35566407] | [0.14857395 0.36757814 0.83179316 0.39882814] | 19F NMR | 471 MHz | CDCl3 | -68.62 | null | [(-68.62, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2Cc2cccs2)c1)C(F)(F)F | 7 | 7 | [0.42859994 0.57421879 0.56723215 0.65234375] | [0.14857395 0.66445314 0.8323455 0.69492193] | 1H NMR | 500 MHz | CDCl3 | 7.39-7.33 (m, 2H), 7.32-7.28 (m, 1H), 7.28-7.23 (m, 1H), 7.10 (d, J = 5.1 Hz, 1H), 6.86 (dd, J = 4.9, 3.6 Hz, 1H), 6.81 (s, 1H), 6.69 (t, J = 2.4 Hz, 1H), 6.57 (d, J = 3.2 Hz, 1H), 6.35 (s, 1H), 4.33-4.18 (m, 3H), 3.99 (s, 2H), 1.28 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.39, 7.33), ('m', [], '1H', 7.32, 7.28), ('m', [], '1H', 7.28, 7.23), ('d', ['5.1Hz'], '1H', 7.1, 7.1), ('dd', ['4.9Hz', '3.6Hz'], '1H', 6.86, 6.86), ('s', [], '1H', 6.81, 6.81), ('t', ['2.4Hz'], '1H', 6.69, 6.69), ('d', ['3.2Hz'], '1H', 6.57, 6.57), ('s', [], '1H', 6.35, 6.35), ('m', [], '3H', 4.33, ... | 18 | 14 | 18 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2Cc2cccs2)c1)C(F)(F)F | 7 | 7 | [0.42859994 0.57421879 0.56723215 0.65234375] | [0.14857395 0.66445314 0.8323455 0.69492193] | 13C NMR | 126 MHz | CDCl3 | 166.83 (q, J = 2.5 Hz), 142.95, 139.58, 136.45, 130.75, 128.43, 127.59, 127.27, 126.79, 125.40, 124.08, 124.03 (q, J = 279.7 Hz), 122.85, 122.42, 112.15, 109.79, 61.82, 49.26 (q, J = 30.2 Hz), 31.42, 14.01 | null | [(166.83, 'q', 2.5), (142.95, None, None), (139.58, None, None), (136.45, None, None), (130.75, None, None), (128.43, None, None), (127.59, None, None), (127.27, None, None), (126.79, None, None), (125.4, None, None), (124.08, None, None), (124.03, 'q', 279.7), (122.85, None, None), (122.42, None, None), (112.15, None,... | 20 | 20 | 20 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2Cc2cccs2)c1)C(F)(F)F | 7 | 7 | [0.42859994 0.57421879 0.56723215 0.65234375] | [0.14857395 0.66445314 0.8323455 0.69492193] | 19F NMR | 471 MHz | CDCl3 | -68.59 | null | [(-68.59, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | C(C)=Cc1ccccc1-n1ccc(C(C(=O)OCC)C(F)(F)F)c1 | 8 | 8 | [0.42804762 0.08808594 0.56723215 0.15683594] | [0.14857395 0.16367188 0.8323455 0.19492188] | 1H NMR | 500 MHz | CDCl3 | 7.42-7.36 (m, 1H), 7.34-7.27 (m, 3H), 6.94 (t, J = 1.7 Hz, 1H), 6.80 (t, J = 2.5 Hz, 1H), 6.33 (s, 1H), 6.15 (dd, J = 11.5, 1.6 Hz, 1H), 5.80 (dq, J = 11.6, 7.1 Hz, 1H), 4.33-4.19 (m, 3H), 1.78 (dd, J = 7.1, 1.8 Hz, 3H), 1.29 (t, J = 7.1 Hz, 3H) | null | [('m', [], '1H', 7.42, 7.36), ('m', [], '3H', 7.34, 7.27), ('t', ['1.7Hz'], '1H', 6.94, 6.94), ('t', ['2.5Hz'], '1H', 6.8, 6.8), ('s', [], '1H', 6.33, 6.33), ('dd', ['11.5Hz', '1.6Hz'], '1H', 6.15, 6.15), ('dq', ['11.6Hz', '7.1Hz'], '1H', 5.8, 5.8), ('m', [], '3H', 4.33, 4.19), ('dd', ['7.1Hz', '1.8Hz'], '3H', 1.78, 1.... | 18 | 13 | 18 |
10.1021_acs.orglett.9b03918 | C(C)=Cc1ccccc1-n1ccc(C(C(=O)OCC)C(F)(F)F)c1 | 8 | 8 | [0.42804762 0.08808594 0.56723215 0.15683594] | [0.14857395 0.16367188 0.8323455 0.19492188] | 13C NMR | 126 MHz | CDCl3 | 166.87 (q, J = 2.5 Hz), 139.12, 132.32, 130.65, 128.58, 127.65, 126.81, 126.13, 125.61, 124.02 (q, J = 279.7 Hz), 122.71, 122.30, 111.99, 109.59, 61.79, 49.2 (q, J = 30.2 Hz), 14.42, 13.99 | null | [(166.87, 'q', 2.5), (139.12, None, None), (132.32, None, None), (130.65, None, None), (128.58, None, None), (127.65, None, None), (126.81, None, None), (126.13, None, None), (125.61, None, None), (124.02, 'q', 279.7), (122.71, None, None), (122.3, None, None), (111.99, None, None), (109.59, None, None), (61.79, None, ... | 18 | 18 | 18 |
10.1021_acs.orglett.9b03918 | C(C)=Cc1ccccc1-n1ccc(C(C(=O)OCC)C(F)(F)F)c1 | 8 | 8 | [0.42804762 0.08808594 0.56723215 0.15683594] | [0.14857395 0.16367188 0.8323455 0.19492188] | 19F NMR | 471 MHz | CDCl3 | -68.69 | null | [(-68.69, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2CC2CCCCC2)c1)C(F)(F)F | 8 | 8 | [0.42749531 0.62734376 0.56667981 0.71171878] | [0.14857395 0.71953128 0.83289784 0.75078128] | 1H NMR | 500 MHz | CDCl3 | 7.32-7.28 (m, 1H), 7.27-7.22 (m, 3H), 6.85 (t, J = 1.8 Hz, 1H), 6.69 (t, J = 2.5 Hz, 1H), 6.34 (s, 1H), 4.34-4.19 (m, 3H), 2.36 (d, J = 7.2 Hz, 2H), 1.59 (s, 3H), 1.47 (d, J = 12.9 Hz, 2H), 1.29 (t, J = 7.1 Hz, 3H), 1.17 (dtd, J = 14.8, 7.4, 3.7 Hz, 1H), 1.08 (dd, J = 12.9, 5.3 Hz, 3H), 0.81-0.69 (m, 2H) | null | [('m', [], '1H', 7.32, 7.28), ('m', [], '3H', 7.27, 7.22), ('t', ['1.8Hz'], '1H', 6.85, 6.85), ('t', ['2.5Hz'], '1H', 6.69, 6.69), ('s', [], '1H', 6.34, 6.34), ('m', [], '3H', 4.34, 4.19), ('d', ['7.2Hz'], '2H', 2.36, 2.36), ('s', [], '3H', 1.59, 1.59), ('d', ['12.9Hz'], '2H', 1.47, 1.47), ('t', ['7.1Hz'], '3H', 1.29, ... | 26 | 15 | 26 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2CC2CCCCC2)c1)C(F)(F)F | 8 | 8 | [0.42749531 0.62734376 0.56667981 0.71171878] | [0.14857395 0.71953128 0.83289784 0.75078128] | 13C NMR | 126 MHz | CDCl3 | 166.95 (q, J = 2.5 Hz), 140.05, 137.73, 131.00, 127.94, 127.10, 126.53, 124.04 (q, J = 281.0 Hz), 122.83, 122.49, 111.75, 111.73, 109.42, 61.77, 49.25 (q, J = 30.2 Hz), 39.12, 38.70, 33.12, 33.11, 26.39, 26.16, 14.01 | null | [(166.95, 'q', 2.5), (140.05, None, None), (137.73, None, None), (131.0, None, None), (127.94, None, None), (127.1, None, None), (126.53, None, None), (124.04, 'q', 281.0), (122.83, None, None), (122.49, None, None), (111.75, None, None), (111.73, None, None), (109.42, None, None), (61.77, None, None), (49.25, 'q', 30.... | 22 | 20 | 22 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccccc2CC2CCCCC2)c1)C(F)(F)F | 8 | 8 | [0.42749531 0.62734376 0.56667981 0.71171878] | [0.14857395 0.71953128 0.83289784 0.75078128] | 19F NMR | 471 MHz | CDCl3 | -68.83 | null | [(-68.83, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | C(C(=O)OC)(c1ccn(-c2ccccc2Cc2ccccc2)c1)C(F)(F)F | 9 | 9 | [0.42528602 0.10830079 0.56888912 0.19287111] | [0.14857395 0.20117189 0.83179316 0.23164063] | 1H NMR | 500 MHz | CDCl3 | 7.34-7.30 (m, 1H), 7.30-7.26 (m, 2H), 7.26-7.23 (m, 1H), 7.22-7.17 (m, 2H), 7.16-7.11 (m, 1H), 6.96-6.91 (m, 2H), 6.76 (t, J = 1.8 Hz, 1H), 6.65-6.62 (m, 1H), 6.32 (s, 1H), 4.30 (q, J = 8.5 Hz, 1H), 3.84 (s, 2H), 3.76 (s, 3H) | null | [('m', [], '1H', 7.34, 7.3), ('m', [], '2H', 7.3, 7.26), ('m', [], '1H', 7.26, 7.23), ('m', [], '2H', 7.22, 7.17), ('m', [], '1H', 7.16, 7.11), ('m', [], '2H', 6.96, 6.91), ('t', ['1.8Hz'], '1H', 6.76, 6.76), ('m', [], '1H', 6.65, 6.62), ('s', [], '1H', 6.32, 6.32), ('q', ['8.5Hz'], '1H', 4.3, 4.3), ('s', [], '2H', 3.8... | 18 | 13 | 18 |
10.1021_acs.orglett.9b03918 | C(C(=O)OC)(c1ccn(-c2ccccc2Cc2ccccc2)c1)C(F)(F)F | 9 | 9 | [0.42528602 0.10830079 0.56888912 0.19287111] | [0.14857395 0.20117189 0.83179316 0.23164063] | 13C NMR | 126 MHz | CDCl3 | 167.37 (q, J = 2.5 Hz), 140.08, 139.88, 137.13, 131.15, 128.65, 128.43, 128.36, 127.32, 127.25, 126.19, 123.99 (q, J = 279.7 Hz), 122.85, 122.41, 111.88, 109.65, 52.76, 49.04 (q, J = 30.2 Hz), 37.23 | null | [(167.37, 'q', 2.5), (140.08, None, None), (139.88, None, None), (137.13, None, None), (131.15, None, None), (128.65, None, None), (128.43, None, None), (128.36, None, None), (127.32, None, None), (127.25, None, None), (126.19, None, None), (123.99, 'q', 279.7), (122.85, None, None), (122.41, None, None), (111.88, None... | 21 | 19 | 19 |
10.1021_acs.orglett.9b03918 | C(C(=O)OC)(c1ccn(-c2ccccc2Cc2ccccc2)c1)C(F)(F)F | 9 | 9 | [0.42528602 0.10830079 0.56888912 0.19287111] | [0.14857395 0.20117189 0.83179316 0.23164063] | 19F NMR | 471 MHz | CDCl3 | -68.64 | null | [(-68.64, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(C(=O)OCC)c1ccn(-c2ccccc2Cc2ccccc2)c1 | 9 | 9 | [0.42804762 0.38652347 0.56667981 0.47109376] | [0.14802163 0.47890626 0.83179316 0.51015626] | 1H NMR | 500 MHz | CDCl3 | 7.32-7.22 (m, 5H), 7.20 (d, J = 7.6 Hz, 1H), 7.17-7.13 (m, 1H), 6.97 (d, J = 7.1 Hz, 2H), 6.80 (t, J = 1.9 Hz, 1H), 6.64 (t, J = 2.5 Hz, 1H), 6.33 (dd, J = 2.6, 1.8 Hz, 1H), 4.59 (s, 1H), 4.26-4.18 (m, 4H), 3.86 (s, 2H), 1.27 (t, J = 7.1 Hz, 6H) | null | [('m', [], '5H', 7.32, 7.22), ('d', ['7.6Hz'], '1H', 7.2, 7.2), ('m', [], '1H', 7.17, 7.13), ('d', ['7.1Hz'], '2H', 6.97, 6.97), ('t', ['1.9Hz'], '1H', 6.8, 6.8), ('t', ['2.5Hz'], '1H', 6.64, 6.64), ('dd', ['2.6Hz', '1.8Hz'], '1H', 6.33, 6.33), ('s', [], '1H', 4.59, 4.59), ('m', [], '4H', 4.26, 4.18), ('s', [], '2H', 3... | 25 | 14 | 25 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(C(=O)OCC)c1ccn(-c2ccccc2Cc2ccccc2)c1 | 9 | 9 | [0.42804762 0.38652347 0.56667981 0.47109376] | [0.14802163 0.47890626 0.83179316 0.51015626] | 13C NMR | 126 MHz | CDCl3 | 168.81, 140.28, 140.17, 137.07, 130.96, 128.82, 128.38, 128.00, 127.24, 127.08, 126.09, 122.48, 121.74, 115.52, 109.62, 61.54, 51.21, 37.06, 14.10 | null | [(168.81, None, None), (140.28, None, None), (140.17, None, None), (137.07, None, None), (130.96, None, None), (128.82, None, None), (128.38, None, None), (128.0, None, None), (127.24, None, None), (127.08, None, None), (126.09, None, None), (122.48, None, None), (121.74, None, None), (115.52, None, None), (109.62, Non... | 24 | 19 | 19 |
10.1021_acs.orglett.9b03918 | c1(C)ccc(-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)cc1 | 9 | 9 | [0.45621591 0.66484378 0.54016846 0.76640628] | [0.14802163 0.77500006 0.83289784 0.80625006] | 1H NMR | 500 MHz | CDCl3 | 7.26-7.23 (m, 2H), 7.20 (d, J = 8.3 Hz, 2H), 7.14 (t, J = 1.9 Hz, 1H), 7.01-6.98 (m, 1H), 6.38 (s, 1H), 4.32 (q, J = 8.5 Hz, 1H), 4.29-4.18 (m, 2H), 2.36 (s, 3H), 1.29 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.26, 7.23), ('d', ['8.3Hz'], '2H', 7.2, 7.2), ('t', ['1.9Hz'], '1H', 7.14, 7.14), ('m', [], '1H', 7.01, 6.98), ('s', [], '1H', 6.38, 6.38), ('q', ['8.5Hz'], '1H', 4.32, 4.32), ('m', [], '2H', 4.29, 4.18), ('s', [], '3H', 2.36, 2.36), ('t', ['7.1Hz'], '3H', 1.29, 1.29)] | 16 | 9 | 16 |
10.1021_acs.orglett.9b03918 | c1(C)ccc(-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)cc1 | 9 | 9 | [0.45621591 0.66484378 0.54016846 0.76640628] | [0.14802163 0.77500006 0.83289784 0.80625006] | 13C NMR | 126 MHz | CDCl3 | 166.83 (q, J = 2.5 Hz), 137.95, 136.00, 130.13, 124.01 (q, J = 281.0 Hz), 120.58, 119.92, 119.52, 113.14, 113.12, 110.77, 61.92, 49.28 (q, J = 30.2 Hz), 20.85, 13.99 | null | [(166.83, 'q', 2.5), (137.95, None, None), (136.0, None, None), (130.13, None, None), (124.01, 'q', 281.0), (120.58, None, None), (119.92, None, None), (119.52, None, None), (113.14, None, None), (113.12, None, None), (110.77, None, None), (61.92, None, None), (49.28, 'q', 30.2), (20.85, None, None), (13.99, None, None... | 16 | 14 | 15 |
10.1021_acs.orglett.9b03918 | c1(C)ccc(-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)cc1 | 9 | 9 | [0.45621591 0.66484378 0.54016846 0.76640628] | [0.14802163 0.77500006 0.83289784 0.80625006] | 19F NMR | 471 MHz | CDCl3 | -68.59 | null | [(-68.59, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | C(F)(F)(F)C(C(=O)OCC)c1ccn(-c2ccc(OC)cc2)c1 | 10 | 10 | [0.45511128 0.14746095 0.54016846 0.24628907] | [0.14857395 0.25664064 0.83289784 0.28789064] | 1H NMR | 500 MHz | CDCl3 | 7.28 (d, J = 8.9 Hz, 2H), 7.08 (t, J = 1.8 Hz, 1H), 6.97-6.90 (m, 3H), 6.37 (s, 1H), 4.32 (dd, J = 11.3, 5.8 Hz, 1H), 4.29-4.18 (m, 2H), 3.83 (s, 3H), 1.30 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.9Hz'], '2H', 7.28, 7.28), ('t', ['1.8Hz'], '1H', 7.08, 7.08), ('m', [], '3H', 6.97, 6.9), ('s', [], '1H', 6.37, 6.37), ('dd', ['11.3Hz', '5.8Hz'], '1H', 4.32, 4.32), ('m', [], '2H', 4.29, 4.18), ('s', [], '3H', 3.83, 3.83), ('t', ['7.1Hz'], '3H', 1.3, 1.3)] | 16 | 9 | 16 |
10.1021_acs.orglett.9b03918 | C(F)(F)(F)C(C(=O)OCC)c1ccn(-c2ccc(OC)cc2)c1 | 10 | 10 | [0.45511128 0.14746095 0.54016846 0.24628907] | [0.14857395 0.25664064 0.83289784 0.28789064] | 13C NMR | 126 MHz | CDCl3 | 166.85 (q, J = 2.5 Hz), 158.03, 133.91, 123.99 (q, J = 279.7 Hz), 122.29, 120.22, 119.80, 114.68, 112.89, 112.87, 110.54, 61.91, 55.57, 49.26 (q, J = 30.2 Hz), 14.00 | null | [(166.85, 'q', 2.5), (158.03, None, None), (133.91, None, None), (123.99, 'q', 279.7), (122.29, None, None), (120.22, None, None), (119.8, None, None), (114.68, None, None), (112.89, None, None), (112.87, None, None), (110.54, None, None), (61.91, None, None), (55.57, None, None), (49.26, 'q', 30.2), (14.0, None, None)... | 16 | 14 | 15 |
10.1021_acs.orglett.9b03918 | C(F)(F)(F)C(C(=O)OCC)c1ccn(-c2ccc(OC)cc2)c1 | 10 | 10 | [0.45511128 0.14746095 0.54016846 0.24628907] | [0.14857395 0.25664064 0.83289784 0.28789064] | 19F NMR | 471 MHz | CDCl3 | -68.62 | null | [(-68.62, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccc(F)cc2)c1)C(F)(F)F | 10 | 10 | [0.45511128 0.42421876 0.5407208 0.52578126] | [0.14857395 0.53437504 0.8323455 0.56562504] | 1H NMR | 500 MHz | CDCl3 | 7.36-7.31 (m, 2H), 7.15-7.09 (m, 3H), 6.97 (t, J = 2.6 Hz, 1H), 6.40 (s, 1H), 4.34-4.19 (m, 3H), 1.30 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.36, 7.31), ('m', [], '3H', 7.15, 7.09), ('t', ['2.6Hz'], '1H', 6.97, 6.97), ('s', [], '1H', 6.4, 6.4), ('m', [], '3H', 4.34, 4.19), ('t', ['7.1Hz'], '3H', 1.3, 1.3)] | 13 | 8 | 13 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccc(F)cc2)c1)C(F)(F)F | 10 | 10 | [0.45511128 0.42421876 0.5407208 0.52578126] | [0.14857395 0.53437504 0.8323455 0.56562504] | 13C NMR | 126 MHz | CDCl3 | 166.73 (q, J = 2.5 Hz), 160.91 (d, J = 245.7 Hz), 136.58 (d, J = 2.5 Hz), 123.9 (q, J = 279.7 Hz), 122.45 (d, J = 7.6 Hz), 120.16, 119.72, 116.40 (d, J = 22.7 Hz), 113.51, 111.12, 61.97, 49.18 (q, J = 29.0 Hz), 13.99 | null | [(166.73, 'q', 2.5), (160.91, 'd', 245.7), (136.58, 'd', 2.5), (123.9, 'q', 279.7), (122.45, 'd', 7.6), (120.16, None, None), (119.72, None, None), (116.4, 'd', 22.7), (113.51, None, None), (111.12, None, None), (61.97, None, None), (49.18, 'q', 29.0), (13.99, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccc(F)cc2)c1)C(F)(F)F | 10 | 10 | [0.45511128 0.42421876 0.5407208 0.52578126] | [0.14857395 0.53437504 0.8323455 0.56562504] | 19F NMR | 471 MHz | CDCl3 | -68.60,-116.18 | null | [(-68.6, None, None), (-116.18, None, None)] | 4 | 2 | 2 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccc(Cl)cc2)c1)C(F)(F)F | 10 | 10 | [0.45400665 0.72109376 0.54127314 0.82109378] | [0.14857395 0.83125004 0.83289784 0.86250004] | 1H NMR | 500 MHz | CDCl3 | 7.42-7.36 (m, 2H), 7.33-7.28 (m, 2H), 7.14 (t, J = 1.8 Hz, 1H), 7.00 (t, J = 2.6 Hz, 1H), 6.41 (s, 1H), 4.34-4.18 (m, 3H), 1.30 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.42, 7.36), ('m', [], '2H', 7.33, 7.28), ('t', ['1.8Hz'], '1H', 7.14, 7.14), ('t', ['2.6Hz'], '1H', 7.0, 7.0), ('s', [], '1H', 6.41, 6.41), ('m', [], '3H', 4.34, 4.18), ('t', ['7.1Hz'], '3H', 1.3, 1.3)] | 13 | 8 | 13 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccc(Cl)cc2)c1)C(F)(F)F | 10 | 10 | [0.45400665 0.72109376 0.54127314 0.82109378] | [0.14857395 0.83125004 0.83289784 0.86250004] | 13C NMR | 126 MHz | CDCl3 | 166.65 (q, J = 2.5 Hz), 138.79, 131.72, 129.74, 123.90 (q, J = 279.7 Hz), 121.77, 119.85, 119.40, 113.92, 111.50, 61.99, 49.24 (q, J = 30.2 Hz), 13.99 | null | [(166.65, 'q', 2.5), (138.79, None, None), (131.72, None, None), (129.74, None, None), (123.9, 'q', 279.7), (121.77, None, None), (119.85, None, None), (119.4, None, None), (113.92, None, None), (111.5, None, None), (61.99, None, None), (49.24, 'q', 30.2), (13.99, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccc(Cl)cc2)c1)C(F)(F)F | 10 | 10 | [0.45400665 0.72109376 0.54127314 0.82109378] | [0.14857395 0.83125004 0.83289784 0.86250004] | 19F NMR | 471 MHz | CDCl3 | -68.56 | null | [(-68.56, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccc(Br)cc2)c1)C(F)(F)F | 11 | 11 | [0.45455894 0.18339845 0.54182543 0.28339844] | [0.14857395 0.29375001 0.83289784 0.32500003] | 1H NMR | 500 MHz | CDCl3 | 7.57-7.51 (m, 2H), 7.27-7.24 (m, 2H), 7.14 (t, J = 1.7 Hz, 1H), 7.00 (t, J = 2.6 Hz, 1H), 6.41 (s, 1H), 4.33-4.19 (m, 3H), 1.30 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.57, 7.51), ('m', [], '2H', 7.27, 7.24), ('t', ['1.7Hz'], '1H', 7.14, 7.14), ('t', ['2.6Hz'], '1H', 7.0, 7.0), ('s', [], '1H', 6.41, 6.41), ('m', [], '3H', 4.33, 4.19), ('t', ['7.1Hz'], '3H', 1.3, 1.3)] | 13 | 8 | 13 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccc(Br)cc2)c1)C(F)(F)F | 11 | 11 | [0.45455894 0.18339845 0.54182543 0.28339844] | [0.14857395 0.29375001 0.83289784 0.32500003] | 13C NMR | 126 MHz | CDCl3 | 166.62 (q, J = 2.5 Hz), 139.25, 132.69, 123.88 (q, J = 279.7 Hz), 122.07, 119.77, 119.39, 119.32, 113.99, 111.55, 61.98, 49.23 (q, J = 29.0 Hz), 13.98 | null | [(166.62, 'q', 2.5), (139.25, None, None), (132.69, None, None), (123.88, 'q', 279.7), (122.07, None, None), (119.77, None, None), (119.39, None, None), (119.32, None, None), (113.99, None, None), (111.55, None, None), (61.98, None, None), (49.23, 'q', 29.0), (13.98, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.9b03918 | C(C(=O)OCC)(c1ccn(-c2ccc(Br)cc2)c1)C(F)(F)F | 11 | 11 | [0.45455894 0.18339845 0.54182543 0.28339844] | [0.14857395 0.29375001 0.83289784 0.32500003] | 19F NMR | 471 MHz | CDCl3 | -68.56 | null | [(-68.56, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | c1(C(F)(F)F)ccc(-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)cc1 | 11 | 11 | [0.45455894 0.46015626 0.54182543 0.56328128] | [0.14857395 0.57109378 0.83345013 0.60234378] | 1H NMR | 500 MHz | CDCl3 | 7.69 (d, J = 8.5 Hz, 2H), 7.48 (d, J = 8.4 Hz, 2H), 7.23 (t, J = 1.8 Hz, 1H), 7.09 (t, J = 3.8 Hz, 1H), 6.45 (s, 1H), 4.36-4.17 (m, 3H), 1.30 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.5Hz'], '2H', 7.69, 7.69), ('d', ['8.4Hz'], '2H', 7.48, 7.48), ('t', ['1.8Hz'], '1H', 7.23, 7.23), ('t', ['3.8Hz'], '1H', 7.09, 7.09), ('s', [], '1H', 6.45, 6.45), ('m', [], '3H', 4.36, 4.17), ('t', ['7.1Hz'], '3H', 1.3, 1.3)] | 13 | 8 | 13 |
10.1021_acs.orglett.9b03918 | c1(C(F)(F)F)ccc(-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)cc1 | 11 | 11 | [0.45455894 0.46015626 0.54182543 0.56328128] | [0.14857395 0.57109378 0.83345013 0.60234378] | 13C NMR | 126 MHz | CDCl3 | 166.52 (q, J = 2.8 Hz), 142.68, 128.13 (q, J = 32.8 Hz), 126.97 (q, J = 3.8 Hz), 123.89 (q, J = 275.9 Hz), 123.83 (q, J = 276.6 Hz), 120.22, 119.70, 119.24, 114.64 (q, J = 2.5 Hz), 112.13, 62.04, 49.21 (q, J = 30.2 Hz), 13.97 | null | [(166.52, 'q', 2.8), (142.68, None, None), (128.13, 'q', 32.8), (126.97, 'q', 3.8), (123.89, 'q', 275.9), (123.83, 'q', 276.6), (120.22, None, None), (119.7, None, None), (119.24, None, None), (114.64, 'q', 2.5), (112.13, None, None), (62.04, None, None), (49.21, 'q', 30.2), (13.97, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.9b03918 | c1(C(F)(F)F)ccc(-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)cc1 | 11 | 11 | [0.45455894 0.46015626 0.54182543 0.56328128] | [0.14857395 0.57109378 0.83345013 0.60234378] | 19F NMR | 471 MHz | CDCl3 | -62.31 | null | [(-62.31, None, None)] | 6 | 2 | 1 |
10.1021_acs.orglett.9b03918 | C(#N)c1ccc(-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)cc1 | 11 | 11 | [0.45455894 0.75859378 0.54016846 0.85859379] | [0.14802163 0.86796878 0.83068853 0.89921878] | 1H NMR | 500 MHz | CDCl3 | 7.73 (d, J = 8.7 Hz, 2H), 7.48 (d, J = 8.7 Hz, 2H), 7.25 (t, J = 1.8 Hz, 1H), 7.14-7.06 (m, 1H), 6.47 (s, 1H), 4.37-4.18 (m, 3H), 1.30 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.7Hz'], '2H', 7.73, 7.73), ('d', ['8.7Hz'], '2H', 7.48, 7.48), ('t', ['1.8Hz'], '1H', 7.25, 7.25), ('m', [], '1H', 7.14, 7.06), ('s', [], '1H', 6.47, 6.47), ('m', [], '3H', 4.37, 4.18), ('t', ['7.1Hz'], '3H', 1.3, 1.3)] | 13 | 8 | 13 |
10.1021_acs.orglett.9b03918 | C(#N)c1ccc(-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)cc1 | 11 | 11 | [0.45455894 0.75859378 0.54016846 0.85859379] | [0.14802163 0.86796878 0.83068853 0.89921878] | 13C NMR | 126 MHz | CDCl3 | 166.40 (q, J = 2.8 Hz), 143.14, 133.88, 127.11, 124.89, 122.66, 120.24, 119.52, 119.05, 118.23, 115.26, 112.74, 109.44, 62.12, 49.51, 49.27, 49.03, 48.79, 13.98 | null | [(166.4, 'q', 2.8), (143.14, None, None), (133.88, None, None), (127.11, None, None), (124.89, None, None), (122.66, None, None), (120.24, None, None), (119.52, None, None), (119.05, None, None), (118.23, None, None), (115.26, None, None), (112.74, None, None), (109.44, None, None), (62.12, None, None), (49.51, None, N... | 16 | 14 | 19 |
10.1021_acs.orglett.9b03918 | C(#N)c1ccc(-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)cc1 | 11 | 11 | [0.45455894 0.75859378 0.54016846 0.85859379] | [0.14802163 0.86796878 0.83068853 0.89921878] | 19F NMR | 471 MHz | CDCl3 | -62.31 | null | [(-62.31, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | c1(C)ccc(-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)cc1C | 12 | 12 | [0.45455894 0.22089844 0.54016846 0.32089846] | [0.14857395 0.33046876 0.83289784 0.36093752] | 1H NMR | 500 MHz | CDCl3 | 7.16 (d, J = 8.0 Hz, 2H), 7.13 (t, J = 1.8 Hz, 1H), 7.09 (dd, J = 8.0, 2.3 Hz, 1H), 6.99 (t, J = 2.6 Hz, 1H), 6.37 (s, 1H), 4.34-4.18 (m, 3H), 2.30 (s, 3H), 2.27 (s, 3H), 1.29 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.0Hz'], '2H', 7.16, 7.16), ('t', ['1.8Hz'], '1H', 7.13, 7.13), ('dd', ['8.0Hz', '2.3Hz'], '1H', 7.09, 7.09), ('t', ['2.6Hz'], '1H', 6.99, 6.99), ('s', [], '1H', 6.37, 6.37), ('m', [], '3H', 4.34, 4.18), ('s', [], '3H', 2.3, 2.3), ('s', [], '3H', 2.27, 2.27), ('t', ['7.1Hz'], '3H', 1.29, 1.29)] | 18 | 11 | 18 |
10.1021_acs.orglett.9b03918 | c1(C)ccc(-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)cc1C | 12 | 12 | [0.45455894 0.22089844 0.54016846 0.32089846] | [0.14857395 0.33046876 0.83289784 0.36093752] | 13C NMR | 126 MHz | CDCl3 | 166.85 (q, J = 2.5 Hz), 138.25, 138.00, 134.65, 130.55, 124.00 (q, J = 281.0 Hz), 122.03, 119.93, 119.55, 118.06, 112.98, 110.63, 61.88, 49.33 (q, J = 29.0 Hz), 19.90, 19.20, 13.99 | null | [(166.85, 'q', 2.5), (138.25, None, None), (138.0, None, None), (134.65, None, None), (130.55, None, None), (124.0, 'q', 281.0), (122.03, None, None), (119.93, None, None), (119.55, None, None), (118.06, None, None), (112.98, None, None), (110.63, None, None), (61.88, None, None), (49.33, 'q', 29.0), (19.9, None, None)... | 17 | 17 | 17 |
10.1021_acs.orglett.9b03918 | c1(C)ccc(-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)cc1C | 12 | 12 | [0.45455894 0.22089844 0.54016846 0.32089846] | [0.14857395 0.33046876 0.83289784 0.36093752] | 19F NMR | 471 MHz | CDCl3 | -68.62 | null | [(-68.62, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | c1(C)cc(C)c(-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)c(C)c1 | 12 | 12 | [0.44240792 0.51718752 0.55397645 0.61796878] | [0.1474693 0.62734376 0.83345013 0.65859376] | 1H NMR | 500 MHz | CDCl3 | 6.92 (s, 2H), 6.68 (s, 1H), 6.54 (t, J = 2.4 Hz, 1H), 6.35 (s, 1H), 4.31 (q, J = 8.6 Hz, 1H), 4.25 (q, J = 7.1 Hz, 2H), 2.32 (s, 3H), 1.97 (d, J = 5.2 Hz, 6H), 1.27 (t, J = 7.1 Hz, 3H) | null | [('s', [], '2H', 6.92, 6.92), ('s', [], '1H', 6.68, 6.68), ('t', ['2.4Hz'], '1H', 6.54, 6.54), ('s', [], '1H', 6.35, 6.35), ('q', ['8.6Hz'], '1H', 4.31, 4.31), ('q', ['7.1Hz'], '2H', 4.25, 4.25), ('s', [], '3H', 2.32, 2.32), ('d', ['5.2Hz'], '6H', 1.97, 1.97), ('t', ['7.1Hz'], '3H', 1.27, 1.27)] | 20 | 9 | 20 |
10.1021_acs.orglett.9b03918 | c1(C)cc(C)c(-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)c(C)c1 | 12 | 12 | [0.44240792 0.51718752 0.55397645 0.61796878] | [0.1474693 0.62734376 0.83345013 0.65859376] | 13C NMR | 126 MHz | CDCl3 | 166.99 (q, J = 2.5 Hz), 138.04, 136.91, 135.72, 135.70, 128.69, 124.07 (q, J = 281.0 Hz), 122.11, 121.72, 111.73, 109.32, 61.65, 49.35 (q, J = 30.2 Hz), 29.71, 20.97, 17.12, 13.96 | null | [(166.99, 'q', 2.5), (138.04, None, None), (136.91, None, None), (135.72, None, None), (135.7, None, None), (128.69, None, None), (124.07, 'q', 281.0), (122.11, None, None), (121.72, None, None), (111.73, None, None), (109.32, None, None), (61.65, None, None), (49.35, 'q', 30.2), (29.71, None, None), (20.97, None, None... | 18 | 15 | 17 |
10.1021_acs.orglett.9b03918 | c1(C)cc(C)c(-n2ccc(C(C(=O)OCC)C(F)(F)F)c2)c(C)c1 | 12 | 12 | [0.44240792 0.51718752 0.55397645 0.61796878] | [0.1474693 0.62734376 0.83345013 0.65859376] | 19F NMR | 471 MHz | CDCl3 | -68.89 | null | [(-68.89, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | C(F)(F)(F)C(C(=O)OCC)c1ccn(-c2cc(OC)c(OC)c(OC)c2)c1 | 13 | 13 | [0.43633239 0.08964844 0.56005198 0.19238283] | [0.1474693 0.20078125 0.83345013 0.23203125] | 1H NMR | 500 MHz | CDCl3 | 7.11 (t, J = 1.8 Hz, 1H), 6.97 (t, J = 2.6 Hz, 1H), 6.57 (s, 2H), 6.39 (s, 1H), 4.35-4.30 (q, J = 8.5 Hz, 1H), 4.30-4.19 (m, 2H), 3.90 (s, 6H), 3.86 (s, 3H), 1.31 (t, J = 7.1 Hz, 3H) | null | [('t', ['1.8Hz'], '1H', 7.11, 7.11), ('t', ['2.6Hz'], '1H', 6.97, 6.97), ('s', [], '2H', 6.57, 6.57), ('s', [], '1H', 6.39, 6.39), ('q', ['8.5Hz'], '1H', 4.35, 4.3), ('m', [], '2H', 4.3, 4.19), ('s', [], '6H', 3.9, 3.9), ('s', [], '3H', 3.86, 3.86), ('t', ['7.1Hz'], '3H', 1.31, 1.31)] | 20 | 9 | 20 |
10.1021_acs.orglett.9b03918 | C(F)(F)(F)C(C(=O)OCC)c1ccn(-c2cc(OC)c(OC)c(OC)c2)c1 | 13 | 13 | [0.43633239 0.08964844 0.56005198 0.19238283] | [0.1474693 0.20078125 0.83345013 0.23203125] | 13C NMR | 126 MHz | CDCl3 | 166.79 (q, J = 2.5 Hz), 153.83, 136.58, 136.55, 123.94 (q, J = 279.7 Hz), 120.37, 119.94, 113.22, 110.85, 99.02, 61.97, 61.04, 49.22 (q, J = 30.2 Hz), 14.00 | null | [(166.79, 'q', 2.5), (153.83, None, None), (136.58, None, None), (136.55, None, None), (123.94, 'q', 279.7), (120.37, None, None), (119.94, None, None), (113.22, None, None), (110.85, None, None), (99.02, None, None), (61.97, None, None), (61.04, None, None), (49.22, 'q', 30.2), (14.0, None, None)] | 18 | 15 | 14 |
10.1021_acs.orglett.9b03918 | C(F)(F)(F)C(C(=O)OCC)c1ccn(-c2cc(OC)c(OC)c(OC)c2)c1 | 13 | 13 | [0.43633239 0.08964844 0.56005198 0.19238283] | [0.1474693 0.20078125 0.83345013 0.23203125] | 19F NMR | 471 MHz | CDCl3 | -68.58 | null | [(-68.58, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.9b03918 | O(C)c1ccc(N2C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])cc1 | 13 | 13 | [0.43080919 0.61054692 0.56557518 0.67226564] | [0.14857395 0.6824219 0.55452879 0.69492193] | 1H NMR | 500 MHz | CDCl3 | 6.89-6.77 (m, 2H), 6.57-6.46 (m, 2H), 3.74 (s, 3H) | null | [('m', [], '2H', 6.89, 6.77), ('m', [], '2H', 6.57, 6.46), ('s', [], '3H', 3.74, 3.74)] | 15 | 5 | 7 |
10.1021_acs.orglett.9b03918 | O(C)c1ccc(N2C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])cc1 | 13 | 13 | [0.43080919 0.61054692 0.56557518 0.67226564] | [0.14857395 0.6824219 0.55452879 0.69492193] | 13C NMR | 126 MHz | CDCl3 | 150.82, 143.44, 115.08, 112.64, 56.05, 47.47 (m), 24.33 (m) | null | [(150.82, None, None), (143.44, None, None), (115.08, None, None), (112.64, None, None), (56.05, None, None), (47.47, None, None), (24.33, None, None)] | 11 | 7 | 7 |
10.1039_c8ob02668h | CCOC(=O)N1C(=O)c2ccccc2C1=O | 1 | 1 | [0.43191387 0.14863282 0.56447055 0.20781251] | [0.1474693 0.22304689 0.84836274 0.40468751] | 1H NMR | 400 MHz | CDCl3 | 1.44 (s, 3H), 4.48 (q, J = 7.1 Hz, 2H), 7.80-7.85 (m, 2H), 7.93-7.99 (m, 2H) | null | [('s', [], '3H', 1.44, 1.44), ('q', ['7.1Hz'], '2H', 4.48, 4.48), ('m', [], '2H', 7.85, 7.8), ('m', [], '2H', 7.99, 7.93)] | 9 | 4 | 9 |
10.1039_c8ob02668h | C[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O | 1 | 1 | [0.43025691 0.44531254 0.56502284 0.50468753] | [0.14802163 0.52031253 0.84836274 0.67343756] | 1H NMR | 400 MHz | CDCl3 | 1.71 (s, 3H), 5.02 (q, J = 7.4 Hz, 1H), 7.69-7.75 (m, 2H), 7.82-7.88 (m, 2H) | null | [('s', [], '3H', 1.71, 1.71), ('q', ['7.4Hz'], '1H', 5.02, 5.02), ('m', [], '2H', 7.75, 7.69), ('m', [], '2H', 7.88, 7.82)] | 9 | 5 | 8 |
10.1039_c8ob02668h | O=C(Nc1cccc2cccnc12)[C@H](Cc1ccc2c(c1)OCCO2)N1C(=O)c2ccccc2C1=O | 2 | 2 | [0.40319325 0.36621097 0.59319115 0.47109376] | [0.14802163 0.48281251 0.84836274 0.83125004] | 1H NMR | 400 MHz | CDCl3 | 3.54-3.81 (m, 2H), 4.06-4.26 (m, 4H), 5.38 (dd, J1 = 6.6 Hz, J2 = 9.9 Hz, 1H), 6.74 (dd, J1 = 5.0 Hz, J2 = 16.7 Hz, 2H), 6.83 (d, J = 1.7 Hz, 1H), 7.40 (dd, J1 = 4.2 Hz, J2 = 8.3 Hz, 1H), 7.45-7.56 (m, 2H), 7.65-7.79 (m, 2H), 7.80-7.90 (m, 2H), 8.12 (dd, J1 = 1.5 Hz, J2 = 8.3 Hz, 1H), 8.63 (dd, J1 = 1.5 Hz, J2 = 4.2 Hz... | null | [('m', [], '2H', 3.81, 3.54), ('m', [], '4H', 4.26, 4.06), ('dd', "['6.6Hz', '9.9Hz']", '1H', 5.38, 5.38), ('dd', "['5.0Hz', '16.7Hz']", '2H', 6.74, 6.74), ('d', ['1.7Hz'], '1H', 6.83, 6.83), ('dd', "['4.2Hz', '8.3Hz']", '1H', 7.4, 7.4), ('m', [], '2H', 7.56, 7.45), ('m', [], '2H', 7.79, 7.65), ('m', [], '2H', 7.9, 7.8... | 21 | 16 | 21 |
10.1039_c8ob02668h | COC(=O)[C@H](Cc1ccc2c(c1)OCCO2)N1C(=O)c2ccccc2C1=O | 3 | 3 | [0.40374556 0.09389649 0.59319115 0.16894533] | [0.14802163 0.18710938 0.84836274 0.4792969 ] | 1H NMR | 400 MHz | CDCl3 | 3.35-3.55 (m, 2H), 3.77 (s, 3H), 4.17 (d, J = 7.0 Hz, 4H), 5.09 (dd, J1 = 5.4 Hz, J2 = 11.0 Hz, 1H), 6.60 (d, J = 8.2 Hz, 1H), 6.66 (d, J = 8.5 Hz, 1H), 6.68 (s, 1H), 7.71 (d, J = 3.6 Hz, 2H), 7.80 (d, J = 3.4 Hz, 2H) | null | [('m', [], '2H', 3.55, 3.35), ('s', [], '3H', 3.77, 3.77), ('d', ['7.0Hz'], '4H', 4.17, 4.17), ('dd', "['5.4Hz', '11.0Hz']", '1H', 5.09, 5.09), ('d', ['8.2Hz'], '1H', 6.6, 6.6), ('d', ['8.5Hz'], '1H', 6.66, 6.66), ('s', [], '1H', 6.68, 6.68), ('d', ['3.6Hz'], '2H', 7.71, 7.71), ('d', ['3.4Hz'], '2H', 7.8, 7.8)] | 17 | 10 | 17 |
10.1039_c8ob02668h | COC(=O)[C@@H](N)Cc1ccc2c(c1)OCCO2 | 3 | 3 | [0.41589658 0.52265629 0.57938316 0.57578127] | [0.1474693 0.59375004 0.84836274 0.83046876] | 1H NMR | 400 MHz | CDCl3 | 2.74 (dd, J1 = 7.9 Hz, J2 = 13.6 Hz, 1H), 2.98 (dd, J1 = 5.0 Hz, J2 = 13.6 Hz, 1H), 3.67 (dd, J1 = 5.0 Hz, J2 = 7.9 Hz, 1H), 3.72 (s, 3H), 4.18-4.26 (m, 4H), 6.64 (dd, J1 = 2.0 Hz, J2 = 8.2 Hz, 1H), 6.69 (d, J = 2.0 Hz, 1H), 6.78 (d, J = 8.2 Hz, 1H) | null | [('dd', "['7.9Hz', '13.6Hz']", '1H', 2.74, 2.74), ('dd', "['5.0Hz', '13.6Hz']", '1H', 2.98, 2.98), ('dd', "['5.0Hz', '7.9Hz']", '1H', 3.67, 3.67), ('s', [], '3H', 3.72, 3.72), ('m', [], '4H', 4.26, 4.18), ('dd', "['2.0Hz', '8.2Hz']", '1H', 6.64, 6.64), ('d', ['2.0Hz'], '1H', 6.69, 6.69), ('d', ['8.2Hz'], '1H', 6.78, 6.... | 15 | 9 | 13 |
10.1039_c8ob02668h | O=C(N[C@@H](Cc1ccc2c(c1)OCCO2)C(=O)O)c1cc(Cl)ccc1Cl | 4 | 4 | [0.41368732 0.14921876 0.58048779 0.26328127] | [0.14691699 0.27851563 0.84946742 0.40507815] | 1H NMR | 400 MHz | DMSO-d6 | 2.80 (dd, J1 = 10.4 Hz, J2 = 13.8 Hz, 1H), 3.06 (dd, J1 = 4.6 Hz, J2 = 13.9 Hz, 1H), 4.20 (s, 4H), 4.48-4.53 (m, 1H), 6.73 (dd, J1 = 1.8 Hz, J2 = 8.3 Hz, 1H), 6.76 (d, J = 8.1 Hz, 1H), 6.78 (d, J = 1.7 Hz, 1H), 7.15-7.22 (m, 1H), 7.47-7.57 (m, 2H), 8.84 (d, J = 8.2 Hz, 1H), 12.94 (s, 1H) | null | [('dd', "['10.4Hz', '13.8Hz']", '1H', 2.8, 2.8), ('dd', "['4.6Hz', '13.9Hz']", '1H', 3.06, 3.06), ('s', [], '4H', 4.2, 4.2), ('m', [], '1H', 4.53, 4.48), ('dd', "['1.8Hz', '8.3Hz']", '1H', 6.73, 6.73), ('d', ['8.1Hz'], '1H', 6.76, 6.76), ('d', ['1.7Hz'], '1H', 6.78, 6.78), ('m', [], '1H', 7.22, 7.15), ('m', [], '2H', 7... | 15 | 12 | 15 |
10.1039_c8ob02668h | O=C(N[C@@H](Cc1ccc2c(c1)OCCO2)C(=O)O)c1cccc2c1CCCC2 | 4 | 4 | [0.40485019 0.47226565 0.59042955 0.56914065] | [0.14691699 0.58398441 0.84891508 0.73867189] | 1H NMR | 400 MHz | DMSO-d6 | 1.54-1.72 (m, 4H), 2.26-2.58 (m, 2H), 2.71 (t, J = 6.1 Hz, 2H), 2.78 (dd, J1 = 10.6 Hz, J2 = 13.7 Hz, 1H), 3.04 (dd, J1 = 4.2 Hz, J2 = 13.7 Hz, 1H), 4.19 (s, 4H), 4.42-4.54 (m, 1H), 6.71 (d, J = 8.3 Hz, 1H), 6.75 (d, J = 8.2 Hz, 1H), 6.77 (s, 1H), 6.93 (dd, J1 = 4.3 Hz, J2 = 8.4 Hz, 1H), 7.04-7.13 (m, 2H), 8.29 (d, J =... | null | [('m', [], '4H', 1.72, 1.54), ('m', [], '2H', 2.58, 2.26), ('t', ['6.1Hz'], '2H', 2.71, 2.71), ('dd', "['10.6Hz', '13.7Hz']", '1H', 2.78, 2.78), ('dd', "['4.2Hz', '13.7Hz']", '1H', 3.04, 3.04), ('s', [], '4H', 4.19, 4.19), ('m', [], '1H', 4.54, 4.42), ('d', ['8.3Hz'], '1H', 6.71, 6.71), ('d', ['8.2Hz'], '1H', 6.75, 6.7... | 23 | 16 | 23 |
10.1039_c8ob02668h | O=C(N[C@@H](Cc1ccc2c(c1)OCCO2)C(=O)O)c1cnccn1 | 4 | 5 | [0.41368732 0.80546878 0.58048779 0.90546879] | [0.1474693 0.09355469 0.84836274 0.21953126] | 1H NMR | 400 MHz | DMSO-d6 | 3.00-3.16 (m, 2H), 4.09-4.25 (m, 4H), 4.63 (dd, J1 = 7.1 Hz, J2 = 13.9 Hz, 1H), 6.66 (dd, J1 = 1.9 Hz, J2 = 8.3 Hz, 1H), 6.71 (dd, J1 = 5.1 Hz, J2 = 6.7 Hz, 2H), 8.75 (dd, J1 = 1.5 Hz, J2 = 2.4 Hz,1H), 8.84 (d, J = 8.1 Hz, 1H), 8.89 (d, J = 2.5 Hz, 1H), 9.15 (d, J = 1.4 Hz, 1H), 13.10 (s, 1H) | null | [('m', [], '2H', 3.16, 3.0), ('m', [], '4H', 4.25, 4.09), ('dd', "['7.1Hz', '13.9Hz']", '1H', 4.63, 4.63), ('dd', "['1.9Hz', '8.3Hz']", '1H', 6.66, 6.66), ('dd', "['5.1Hz', '6.7Hz']", '2H', 6.71, 6.71), ('dd', "['1.5Hz', '2.4Hz']", '1H', 8.75, 8.75), ('d', ['8.1Hz'], '1H', 8.84, 8.84), ('d', ['2.5Hz'], '1H', 8.89, 8.89... | 15 | 12 | 15 |
10.1039_c8ob02668h | CC(C)C[C@H](NC(=O)CNC(=O)CN1CCOCC1)B(O)O | 15 | 15 | [0.38883294 0.57148442 0.6064468 0.63789067] | [0.14802163 0.64921878 0.84836274 0.80312501] | 1H NMR | 400 MHz | CD3OD | 0.93 (d, J = 6.6 Hz, 6H), 1.32-1.39 (m, 2H), 1.63-1.70 (m, 1H), 2.78 (t, J = 7.5 Hz, 1H), 3.19-3.29 (m, 2H), 3.56 (d, J = 12.4 Hz, 2H), 3.81-3.89 (m, 2H), 4.06 (d, J = 17.1 Hz, 4H), 4.15 (s, 2H) | null | [('d', ['6.6Hz'], '6H', 0.93, 0.93), ('m', [], '2H', 1.39, 1.32), ('m', [], '1H', 1.7, 1.63), ('t', ['7.5Hz'], '1H', 2.78, 2.78), ('m', [], '2H', 3.29, 3.19), ('d', ['12.4Hz'], '2H', 3.56, 3.56), ('m', [], '2H', 3.89, 3.81), ('d', ['17.1Hz'], '4H', 4.06, 4.06), ('s', [], '2H', 4.15, 4.15)] | 26 | 11 | 22 |
10.1039_c8ob02668h | CC(C)C[C@H](NC(=O)CNC(=O)CN1CCOCC1)B(O)O | 15 | 15 | [0.38883294 0.57148442 0.6064468 0.63789067] | [0.14802163 0.64921878 0.84836274 0.80312501] | 13C NMR | 100 MHz | CD3OD | 22.49, 23.54, 26.73, 40.75, 53.93, 54.30, 58.20, 64.69, 166.05, 166.13 | null | [(22.49, None, None), (23.54, None, None), (26.73, None, None), (40.75, None, None), (53.93, None, None), (54.3, None, None), (58.2, None, None), (64.69, None, None), (166.05, None, None), (166.13, None, None)] | 13 | 10 | 10 |
10.1021_acs.orglett.1c02660 | CC[C@H](C)C(=O)c1ccco1 | 4 | 4 | [0.15133554 0.23046877 0.27560743 0.28242188] | [0.14691699 0.40000002 0.84836274 0.71718751] | 1H NMR | 500 MHz | CDCl3 | 7.61-7.54 (m, 1H), 7.20-7.15 (m, 1H), 6.52 (dd, J = 3.5, 1.5 Hz, 1H), 3.20-3.11 (m, 1H), 1.86-1.75 (m, 1H), 1.54-1.43 (m, 1H), 1.17 (d, J = 7.0 Hz, 3H), 0.90 (t, J = 7.5 Hz, 3H) | null | [('m', [], '1H', 7.61, 7.54), ('m', [], '1H', 7.2, 7.15), ('dd', ['3.5Hz', '1.5Hz'], '1H', 6.52, 6.52), ('m', [], '1H', 3.2, 3.11), ('m', [], '1H', 1.86, 1.75), ('m', [], '1H', 1.54, 1.43), ('d', ['7.0Hz'], '3H', 1.17, 1.17), ('t', ['7.5Hz'], '3H', 0.9, 0.9)] | 12 | 7 | 12 |
10.1021_acs.orglett.1c02660 | CC[C@H](C)C(=O)c1ccco1 | 4 | 4 | [0.15133554 0.23046877 0.27560743 0.28242188] | [0.14691699 0.40000002 0.84836274 0.71718751] | 13C NMR | 150 MHz | CDCl3 | 193.6, 152.8, 146.4, 117.2, 112.2, 43.3, 26.7, 16.7, 11.9 | null | [(193.6, None, None), (152.8, None, None), (146.4, None, None), (117.2, None, None), (112.2, None, None), (43.3, None, None), (26.7, None, None), (16.7, None, None), (11.9, None, None)] | 9 | 9 | 9 |
10.1021_acs.orglett.1c02660 | CC[C@H](C)C(=O)c1cccs1 | 4 | 5 | [0.15133554 0.75859378 0.2758836 0.81015631] | [0.1474693 0.09492188 0.84891508 0.41210941] | 1H NMR | 600 MHz | CDCl3 | 7.72 (d, J = 3.6 Hz, 1H), 7.63 (d, J = 4.8 Hz, 1H), 7.15-7.11 (m, 1H), 3.26-3.17 (m, 1H), 1.90-1.79 (m, 1H), 1.57-1.48 (m, 1H), 1.22 (d, J = 6.6 Hz, 3H), 0.93 (t, J = 7.5 Hz, 3H) | null | [('d', ['3.6Hz'], '1H', 7.72, 7.72), ('d', ['4.8Hz'], '1H', 7.63, 7.63), ('m', [], '1H', 7.15, 7.11), ('m', [], '1H', 3.26, 3.17), ('m', [], '1H', 1.9, 1.79), ('m', [], '1H', 1.57, 1.48), ('d', ['6.6Hz'], '3H', 1.22, 1.22), ('t', ['7.5Hz'], '3H', 0.93, 0.93)] | 12 | 7 | 12 |
10.1021_acs.orglett.1c02660 | CC[C@H](C)C(=O)c1cccs1 | 4 | 5 | [0.15133554 0.75859378 0.2758836 0.81015631] | [0.1474693 0.09492188 0.84891508 0.41210941] | 13C NMR | 150 MHz | CDCl3 | 197.5, 144.6, 133.6, 131.6, 128.2, 44.4, 27.2, 17.4, 12.0 | null | [(197.5, None, None), (144.6, None, None), (133.6, None, None), (131.6, None, None), (128.2, None, None), (44.4, None, None), (27.2, None, None), (17.4, None, None), (12.0, None, None)] | 9 | 9 | 9 |
10.1021_acs.orglett.1c02660 | CC[C@H](C)C(=O)c1ccccn1 | 5 | 5 | [0.15133554 0.45234376 0.27892136 0.50937502] | [0.14802163 0.62187503 0.84836274 0.88515626] | 1H NMR | 600 MHz | CDCl3 | 8.67 (d, J = 4.2 Hz, 1H), 8.03 (d, J = 7.8 Hz, 1H), 7.82 (td, J = 7.8, 1.8 Hz, 1H), 7.48-7.41 (m, 1H), 4.04-3.96 (m, 1H), 1.86-1.77 (m, 1H), 1.54-1.44 (m, 1H), 1.17 (d, J = 7.2 Hz, 3H), 0.90 (t, J = 7.5 Hz, 3H) | null | [('d', ['4.2Hz'], '1H', 8.67, 8.67), ('d', ['7.8Hz'], '1H', 8.03, 8.03), ('td', ['7.8Hz', '1.8Hz'], '1H', 7.82, 7.82), ('m', [], '1H', 7.48, 7.41), ('m', [], '1H', 4.04, 3.96), ('m', [], '1H', 1.86, 1.77), ('m', [], '1H', 1.54, 1.44), ('d', ['7.2Hz'], '3H', 1.17, 1.17), ('t', ['7.5Hz'], '3H', 0.9, 0.9)] | 13 | 8 | 13 |
10.1021_acs.orglett.1c02660 | CC[C@H](C)C(=O)c1ccccn1 | 5 | 5 | [0.15133554 0.45234376 0.27892136 0.50937502] | [0.14802163 0.62187503 0.84836274 0.88515626] | 13C NMR | 150 MHz | CDCl3 | 205.8, 153.5, 149.0, 137.0, 126.9, 122.5, 40.7, 26.3, 16.3, 11.8 | null | [(205.8, None, None), (153.5, None, None), (149.0, None, None), (137.0, None, None), (126.9, None, None), (122.5, None, None), (40.7, None, None), (26.3, None, None), (16.3, None, None), (11.8, None, None)] | 10 | 10 | 10 |
10.1021_acs.orglett.1c02660 | CC[C@H](C)C(=O)c1ccc2ccccc2c1 | 6 | 6 | [0.15188787 0.17441407 0.32034532 0.23144533] | [0.14802163 0.34394532 0.84836274 0.68906256] | 1H NMR | 500 MHz | CDCl3 | 8.47 (s, 1H), 8.04 (d, J = 8.5 Hz, 1H), 7.98 (d, J = 8.0 Hz, 1H), 7.93-7.85 (m, 2H), 7.64-7.51 (m, 2H), 3.64-3.52 (m, 1H), 1.96-1.83 (m, 1H), 1.60-1.51 (m, 1H), 1.26 (d, J = 7.0 Hz, 3H), 0.96 (t, J = 7.3 Hz, 3H) | null | [('s', [], '1H', 8.47, 8.47), ('d', ['8.5Hz'], '1H', 8.04, 8.04), ('d', ['8.0Hz'], '1H', 7.98, 7.98), ('m', [], '2H', 7.93, 7.85), ('m', [], '2H', 7.64, 7.51), ('m', [], '1H', 3.64, 3.52), ('m', [], '1H', 1.96, 1.83), ('m', [], '1H', 1.6, 1.51), ('d', ['7.0Hz'], '3H', 1.26, 1.26), ('t', ['7.3Hz'], '3H', 0.96, 0.96)] | 16 | 11 | 16 |
10.1021_acs.orglett.1c02660 | CC[C@H](C)C(=O)c1ccc2ccccc2c1 | 6 | 6 | [0.15188787 0.17441407 0.32034532 0.23144533] | [0.14802163 0.34394532 0.84836274 0.68906256] | 13C NMR | 125 MHz | CDCl3 | 204.6, 135.6, 134.3, 132.7, 129.7, 129.7, 128.6, 128.4, 127.9, 126.8, 124.4, 42.3, 27.0, 17.1, 12.0 | null | [(204.6, None, None), (135.6, None, None), (134.3, None, None), (132.7, None, None), (129.7, None, None), (129.7, None, None), (128.6, None, None), (128.4, None, None), (127.9, None, None), (126.8, None, None), (124.4, None, None), (42.3, None, None), (27.0, None, None), (17.1, None, None), (12.0, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.1c02660 | C=C(C)C(=O)[C@@H](C)CC | 6 | 7 | [0.15105939 0.73046882 0.25986633 0.77890631] | [0.1474693 0.09418946 0.84891508 0.21796876] | 1H NMR | 600 MHz | CDCl3 | 5.94 (s, 1H), 5.76 (s, 1H), 3.20-3.10 (m, 1H), 1.88 (s, 3H), 1.73-1.64 (m, 1H), 1.43-1.34 (m, 1H), 1.07 (d, J = 7.2 Hz, 3H), 0.85 (t, J = 7.5 Hz, 3H) | null | [('s', [], '1H', 5.94, 5.94), ('s', [], '1H', 5.76, 5.76), ('m', [], '1H', 3.2, 3.1), ('s', [], '3H', 1.88, 1.88), ('m', [], '1H', 1.73, 1.64), ('m', [], '1H', 1.43, 1.34), ('d', ['7.2Hz'], '3H', 1.07, 1.07), ('t', ['7.5Hz'], '3H', 0.85, 0.85)] | 14 | 6 | 14 |
10.1021_acs.orglett.1c02660 | C=C(C)C(=O)[C@@H](C)CC | 6 | 7 | [0.15105939 0.73046882 0.25986633 0.77890631] | [0.1474693 0.09418946 0.84891508 0.21796876] | 13C NMR | 150 MHz | CDCl3 | 206.5, 144.5, 124.0, 41.3, 27.1, 18.1, 17.3, 12.0 | null | [(206.5, None, None), (144.5, None, None), (124.0, None, None), (41.3, None, None), (27.1, None, None), (18.1, None, None), (17.3, None, None), (12.0, None, None)] | 8 | 8 | 8 |
10.1021_acs.orglett.1c02660 | C=CC[C@@H](CCC)C(=O)c1ccccc1 | 8 | 8 | [0.15133554 0.09160156 0.30156646 0.16464844] | [0.14802163 0.42734377 0.84836274 0.77421878] | 1H NMR | 500 MHz | CDCl3 | 7.99-7.92 (m, 2H), 7.58-7.51 (m, 1H), 7.49-7.41 (m, 2H), 5.81-5.68 (m, 1H), 5.06-4.99 (m, 1H), 4.99-4.92 (m, 1H), 3.57-3.49 (m, 1H), 2.57-2.47 (m, 1H), 2.30-2.21 (m, 1H), 1.81-1.71 (m, 1H), 1.56-1.47 (m, 1H), 1.33-1.23 (m, 2H), 0.87 (t, J = 7.5 Hz, 3H) | null | [('m', [], '2H', 7.99, 7.92), ('m', [], '1H', 7.58, 7.51), ('m', [], '2H', 7.49, 7.41), ('m', [], '1H', 5.81, 5.68), ('m', [], '1H', 5.06, 4.99), ('m', [], '1H', 4.99, 4.92), ('m', [], '1H', 3.57, 3.49), ('m', [], '1H', 2.57, 2.47), ('m', [], '1H', 2.3, 2.21), ('m', [], '1H', 1.81, 1.71), ('m', [], '1H', 1.56, 1.47), (... | 18 | 10 | 18 |
10.1021_acs.orglett.1c02660 | C=CC[C@@H](CCC)C(=O)c1ccccc1 | 8 | 8 | [0.15133554 0.09160156 0.30156646 0.16464844] | [0.14802163 0.42734377 0.84836274 0.77421878] | 13C NMR | 125 MHz | CDCl3 | 203.8, 137.6, 136.0, 132.9, 128.7, 128.3, 116.6, 45.8, 36.5, 34.3, 20.7, 14.3 | null | [(203.8, None, None), (137.6, None, None), (136.0, None, None), (132.9, None, None), (128.7, None, None), (128.3, None, None), (116.6, None, None), (45.8, None, None), (36.5, None, None), (34.3, None, None), (20.7, None, None), (14.3, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.1c02660 | CCCC[C@H](CCC)C(=O)c1ccccc1 | 9 | 10 | [0.15105939 0.73046882 0.32117378 0.80468757] | [0.14857395 0.09375001 0.84781045 0.16250001] | 13C NMR | 150 MHz | CDCl3 | 178.2, 61.5, 40.7, 35.1, 32.6, 32.3, 30.1, 23.0, 21.0, 14.3, 14.1 | null | [(178.2, None, None), (61.5, None, None), (40.7, None, None), (35.1, None, None), (32.6, None, None), (32.3, None, None), (30.1, None, None), (23.0, None, None), (21.0, None, None), (14.3, None, None), (14.1, None, None)] | 15 | 13 | 11 |
10.1021_acs.orglett.1c02660 | CCCC[C@H](CCC)C(=O)c1ccccc1 | 9 | 10 | [0.15105939 0.73046882 0.32117378 0.80468757] | [0.14857395 0.09375001 0.84781045 0.16250001] | 1H NMR | 600 MHz | CDCl3 | 7.96 (d, J = 7.2 Hz, 2H), 7.56 (t, J = 7.4 Hz, 1H), 7.47 (t, J = 7.8 Hz, 2H), 3.47-3.39 (m, 1H), 1.81-1.69 (m, 2H), 1.53-1.43 (m, 2H), 1.33-1.20 (m, 6H), 0.90-0.80 (m, 6H) | null | [('d', ['7.2Hz'], '2H', 7.96, 7.96), ('t', ['7.4Hz'], '1H', 7.56, 7.56), ('t', ['7.8Hz'], '2H', 7.47, 7.47), ('m', [], '1H', 3.47, 3.39), ('m', [], '2H', 1.81, 1.69), ('m', [], '2H', 1.53, 1.43), ('m', [], '6H', 1.33, 1.2), ('m', [], '6H', 0.9, 0.8)] | 22 | 11 | 22 |
10.1021_acs.orglett.1c02660 | CCCC[C@H](CCC)C(=O)c1ccccc1 | 9 | 10 | [0.15105939 0.73046882 0.32117378 0.80468757] | [0.14857395 0.09375001 0.84781045 0.16250001] | 13C NMR | 150 MHz | CDCl3 | 204.9, 138.0, 132.9, 128.7, 128.3, 46.1, 34.9, 32.4, 30.0, 23.1, 21.0, 14.4, 14.1 | null | [(204.9, None, None), (138.0, None, None), (132.9, None, None), (128.7, None, None), (128.3, None, None), (46.1, None, None), (34.9, None, None), (32.4, None, None), (30.0, None, None), (23.1, None, None), (21.0, None, None), (14.4, None, None), (14.1, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.1c02660 | C[C@H](Cc1ccccc1)C(=O)c1ccccc1 | 10 | 10 | [0.15105939 0.53593753 0.27201737 0.59218751] | [0.14691699 0.73359379 0.84781045 0.91328129] | 1H NMR | 500 MHz | CDCl3 | 7.91 (d, J = 7.5 Hz, 2H), 7.52 (t, J = 7.5 Hz, 1H), 7.43 (t, J = 7.5 Hz, 2H), 7.25-7.21 (m, 2H), 7.20-7.13 (m, 3H), 3.79-3.69 (m, 1H), 3.15 (dd, J = 13.8, 6.3 Hz, 1H), 2.67 (dd, J = 13.8, 7.8 Hz, 1H), 1.18 (d, J = 6.5 Hz, 3H) | null | [('d', ['7.5Hz'], '2H', 7.91, 7.91), ('t', ['7.5Hz'], '1H', 7.52, 7.52), ('t', ['7.5Hz'], '2H', 7.43, 7.43), ('m', [], '2H', 7.25, 7.21), ('m', [], '3H', 7.2, 7.13), ('m', [], '1H', 3.79, 3.69), ('dd', ['13.8Hz', '6.3Hz'], '1H', 3.15, 3.15), ('dd', ['13.8Hz', '7.8Hz'], '1H', 2.67, 2.67), ('d', ['6.5Hz'], '3H', 1.18, 1.... | 16 | 9 | 16 |
10.1021_acs.orglett.1c02660 | C[C@H](Cc1ccccc1)C(=O)c1ccccc1 | 10 | 10 | [0.15105939 0.53593753 0.27201737 0.59218751] | [0.14691699 0.73359379 0.84781045 0.91328129] | 13C NMR | 150 MHz | CDCl3 | 203.8, 140.1, 136.7, 133.0, 129.2, 128.8, 128.5, 128.4, 126.3, 42.9, 39.5, 17.5 | null | [(203.8, None, None), (140.1, None, None), (136.7, None, None), (133.0, None, None), (129.2, None, None), (128.8, None, None), (128.5, None, None), (128.4, None, None), (126.3, None, None), (42.9, None, None), (39.5, None, None), (17.5, None, None)] | 16 | 12 | 12 |
10.1021_acs.orglett.1c02660 | CCC[C@H](Cc1ccccc1)C(=O)c1ccccc1 | 11 | 11 | [0.15105939 0.28554689 0.27201737 0.3589844 ] | [0.14691699 0.48437504 0.84836274 0.82968756] | 1H NMR | 500 MHz | CDCl3 | 7.90-7.82 (m, 2H), 7.54-7.48 (m, 1H), 7.45-7.37 (m, 2H), 7.25-7.20 (m, 2H), 7.20-7.12 (m, 3H), 3.78-3.69 (m, 1H), 3.16-3.06 (m, 1H), 2.83-2.72 (m, 1H), 1.84-1.74 (m, 1H), 1.57-1.48 (m, 1H), 1.38-1.22 (m, 2H), 0.86 (t, J = 7.3 Hz, 3H) | null | [('m', [], '2H', 7.9, 7.82), ('m', [], '1H', 7.54, 7.48), ('m', [], '2H', 7.45, 7.37), ('m', [], '2H', 7.25, 7.2), ('m', [], '3H', 7.2, 7.12), ('m', [], '1H', 3.78, 3.69), ('m', [], '1H', 3.16, 3.06), ('m', [], '1H', 2.83, 2.72), ('m', [], '1H', 1.84, 1.74), ('m', [], '1H', 1.57, 1.48), ('m', [], '2H', 1.38, 1.22), ('t... | 20 | 11 | 20 |
10.1021_acs.orglett.1c02660 | CCC[C@H](Cc1ccccc1)C(=O)c1ccccc1 | 11 | 11 | [0.15105939 0.28554689 0.27201737 0.3589844 ] | [0.14691699 0.48437504 0.84836274 0.82968756] | 13C NMR | 125 MHz | CDCl3 | 204.1, 140.2, 137.7, 132.9, 129.1, 128.7, 128.5, 128.3, 126.2, 48.3, 38.4, 34.8, 20.8, 14.3 | null | [(204.1, None, None), (140.2, None, None), (137.7, None, None), (132.9, None, None), (129.1, None, None), (128.7, None, None), (128.5, None, None), (128.3, None, None), (126.2, None, None), (48.3, None, None), (38.4, None, None), (34.8, None, None), (20.8, None, None), (14.3, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.1c02660 | COc1ccc(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)cc1 | 12 | 12 | [0.15174978 0.09135742 0.44240792 0.16132813] | [0.1474693 0.31562501 0.84836274 0.68984376] | 1H NMR | 500 MHz | CDCl3 | 7.98 (d, J = 9.0 Hz, 2H), 7.72-7.63 (m, 3H), 7.39 (d, J = 8.5 Hz, 1H), 7.11 (dd, J = 9.0, 2.5 Hz, 1H), 7.09-7.06 (m, 1H), 6.83 (d, J = 9.0 Hz, 2H), 4.77 (q, J = 7.0 Hz, 1H), 3.89 (s, 3H), 3.79 (s, 3H), 1.58 (d, J = 7.0 Hz, 3H) | null | [('d', ['9.0Hz'], '2H', 7.98, 7.98), ('m', [], '3H', 7.72, 7.63), ('d', ['8.5Hz'], '1H', 7.39, 7.39), ('dd', ['9.0Hz', '2.5Hz'], '1H', 7.11, 7.11), ('m', [], '1H', 7.09, 7.06), ('d', ['9.0Hz'], '2H', 6.83, 6.83), ('q', ['7.0Hz'], '1H', 4.77, 4.77), ('s', [], '3H', 3.89, 3.89), ('s', [], '3H', 3.79, 3.79), ('d', ['7.0Hz... | 20 | 12 | 20 |
10.1021_acs.orglett.1c02660 | COc1ccc(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)cc1 | 12 | 12 | [0.15174978 0.09135742 0.44240792 0.16132813] | [0.1474693 0.31562501 0.84836274 0.68984376] | 13C NMR | 125 MHz | CDCl3 | 199.1, 163.3, 157.7, 137.3, 133.6, 131.2, 129.7, 129.3, 127.7, 126.6, 126.3, 119.1, 113.8, 105.7, 55.5, 55.4, 47.6, 19.7 | null | [(199.1, None, None), (163.3, None, None), (157.7, None, None), (137.3, None, None), (133.6, None, None), (131.2, None, None), (129.7, None, None), (129.3, None, None), (127.7, None, None), (126.6, None, None), (126.3, None, None), (119.1, None, None), (113.8, None, None), (105.7, None, None), (55.5, None, None), (55.4... | 21 | 19 | 18 |
10.1021_acs.orglett.1c02660 | COc1ccc(C(=O)[C@@H](C)c2ccc(OC)cc2)cc1 | 12 | 13 | [0.15188787 0.73046882 0.40098396 0.80000004] | [0.1474693 0.09414063 0.84891508 0.43867188] | 1H NMR | 500 MHz | CDCl3 | 7.97-7.91 (m, 2H), 7.22-7.17 (m, 2H), 6.89-6.80 (m, 4H), 4.59 (q, J = 7.0 Hz, 1H), 3.82 (s, 3H), 3.75 (s, 3H), 1.49 (d, J = 7.0 Hz, 3H) | null | [('m', [], '2H', 7.97, 7.91), ('m', [], '2H', 7.22, 7.17), ('m', [], '4H', 6.89, 6.8), ('q', ['7.0Hz'], '1H', 4.59, 4.59), ('s', [], '3H', 3.82, 3.82), ('s', [], '3H', 3.75, 3.75), ('d', ['7.0Hz'], '3H', 1.49, 1.49)] | 18 | 8 | 18 |
10.1021_acs.orglett.1c02660 | C(C)(CC)=C(N[S@@](=O)C(C)(C)C)c1ccccc1 | 27 | 27 | [0.60202828 0.50898442 0.71138755 0.58632814] | [0.1474693 0.62187503 0.84781045 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 7.28-7.17 (m, 5H), 4.93 (s, 1H), 1.89 (m, 2H), 1.76 (s, 3H), 1.15 (s, 9H), 0.87 (t, J = 7.4 Hz, 3H) | null | [('m', [], '5H', 7.28, 7.17), ('s', [], '1H', 4.93, 4.93), ('m', [], '2H', 1.89, 1.89), ('s', [], '3H', 1.76, 1.76), ('s', [], '9H', 1.15, 1.15), ('t', ['7.4Hz'], '3H', 0.87, 0.87)] | 23 | 8 | 23 |
10.1021_acs.orglett.1c02660 | C(C)(CC)=C(N[S@@](=O)C(C)(C)C)c1ccccc1 | 27 | 27 | [0.60202828 0.50898442 0.71138755 0.58632814] | [0.1474693 0.62187503 0.84781045 0.91406257] | 13C NMR | 100 MHz | CDCl3 | 137.8, 132.9, 130.2, 128.2, 127.8, 123.6, 56.1, 27.7, 22.8, 16.4, 13.3 | null | [(137.8, None, None), (132.9, None, None), (130.2, None, None), (128.2, None, None), (127.8, None, None), (123.6, None, None), (56.1, None, None), (27.7, None, None), (22.8, None, None), (16.4, None, None), (13.3, None, None)] | 15 | 11 | 11 |
10.1021_acs.orglett.1c02660 | C(C)(CC)=C(N[S@@](=O)C(C)(C)C)c1ccccc1 | 28 | 28 | [0.60699914 0.17500001 0.71193984 0.25234376] | [0.14802163 0.28847658 0.84836274 0.66171881] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.31 (m, 4H), 7.30-7.26 (m, 1H), 5.08 (s, 1H), 2.37-2.19 (m, 2H), 1.66 (s, 3H), 1.25 (s, 9H), 1.12 (t, J = 7.6 Hz, 3H) | null | [('m', [], '4H', 7.39, 7.31), ('m', [], '1H', 7.3, 7.26), ('s', [], '1H', 5.08, 5.08), ('m', [], '2H', 2.37, 2.19), ('s', [], '3H', 1.66, 1.66), ('s', [], '9H', 1.25, 1.25), ('t', ['7.6Hz'], '3H', 1.12, 1.12)] | 23 | 8 | 23 |
10.1021_acs.orglett.1c02660 | C(C)(CC)=C(N[S@@](=O)C(C)(C)C)c1ccccc1 | 28 | 28 | [0.60699914 0.17500001 0.71193984 0.25234376] | [0.14802163 0.28847658 0.84836274 0.66171881] | 13C NMR | 100 MHz | CDCl3 | 138.1, 132.2, 130.5, 128.2, 127.7, 124.6, 56.1, 26.1, 22.8, 18.8, 12.4 | null | [(138.1, None, None), (132.2, None, None), (130.5, None, None), (128.2, None, None), (127.7, None, None), (124.6, None, None), (56.1, None, None), (26.1, None, None), (22.8, None, None), (18.8, None, None), (12.4, None, None)] | 15 | 11 | 11 |
10.1021_acs.orglett.1c02660 | c1(/C(CC)=C(\N[S@](=O)C(C)(C)C)c2ccccc2)ccccc1 | 28 | 28 | [0.60423754 0.70742189 0.71028287 0.7839844 ] | [0.1474693 0.81640632 0.84891508 0.91328129] | 1H NMR | 500 MHz | CDCl3 | 7.50-7.27 (m, 10H), 5.52 (s, 1H), 2.35-2.23 (m, 2H), 1.01 (s, 9H), 0.87 (t, J = 7.5 Hz, 3H) | null | [('m', [], '10H', 7.5, 7.27), ('s', [], '1H', 5.52, 5.52), ('m', [], '2H', 2.35, 2.23), ('s', [], '9H', 1.01, 1.01), ('t', ['7.5Hz'], '3H', 0.87, 0.87)] | 25 | 10 | 25 |
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