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_jacs.4c01506 | CC(C)c1cccc(NC([C@H](CC(C)(C)C)F)=O)c1 | 32 | 32 | [0.15078323 0.39062504 0.29880486 0.43046878] | [0.14912627 0.47343753 0.84725811 0.54218754] | 13C NMR | 101 MHz | CDCl3 | 168.79 (d, J = 18.1 Hz), 150.14, 136.82, 129.03, 123.09, 118.03, 117.41, 90.95 (d, J = 187.4 Hz), 45.88 (d, J = 18.6 Hz), 34.15, 30.20, 29.68, 23.92 | null | [(168.79, 'd', 18.1), (150.14, None, None), (136.82, None, None), (129.03, None, None), (123.09, None, None), (118.03, None, None), (117.41, None, None), (90.95, 'd', 187.4), (45.88, 'd', 18.6), (34.15, None, None), (30.2, None, None), (29.68, None, None), (23.92, None, None)] | 16 | 13 | 13 |
10.1021_jacs.4c01506 | CCc1cccc(NC([C@H](CC(C)(C)C)F)=O)c1 | 35 | 35 | [0.15078323 0.23164063 0.29493861 0.27343752] | [0.14857395 0.31601565 0.84836274 0.3855469 ] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 5.1 Hz, 1H), 7.47-7.40 (m, 1H), 7.40-7.33 (m, 1H), 7.26 (t, J = 7.8 Hz, 1H), 7.00 (d, J = 7.6 Hz, 1H), 5.17-5.00 (m, 1H), 2.65 (q, J = 7.6 Hz, 2H), 2.15-1.89 (m, 1H), 1.88-1.67 (m, 1H), 1.24 (t, J = 7.6 Hz, 3H), 1.04 (d, J = 0.7 Hz, 9H) | null | [('d', ['5.1Hz'], '1H', 8.0, 8.0), ('m', [], '1H', 7.47, 7.4), ('m', [], '1H', 7.4, 7.33), ('t', ['7.8Hz'], '1H', 7.26, 7.26), ('d', ['7.6Hz'], '1H', 7.0, 7.0), ('m', [], '1H', 5.17, 5.0), ('q', ['7.6Hz'], '2H', 2.65, 2.65), ('m', [], '1H', 2.15, 1.89), ('m', [], '1H', 1.88, 1.67), ('t', ['7.6Hz'], '3H', 1.24, 1.24), (... | 22 | 10 | 22 |
10.1021_jacs.4c01506 | CCc1cccc(NC([C@H](CC(C)(C)C)F)=O)c1 | 35 | 35 | [0.15078323 0.23164063 0.29493861 0.27343752] | [0.14857395 0.31601565 0.84836274 0.3855469 ] | 19F NMR | 377 MHz | CDCl3 | -181.77--182.11 (m) | null | [([-181.77, -182.11], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CCc1cccc(NC([C@H](CC(C)(C)C)F)=O)c1 | 35 | 35 | [0.15078323 0.23164063 0.29493861 0.27343752] | [0.14857395 0.31601565 0.84836274 0.3855469 ] | 13C NMR | 101 MHz | CDCl3 | 168.80 (d, J = 18.1 Hz), 145.47, 136.83, 129.03, 124.51, 119.41, 117.25, 90.95 (d, J = 187.4 Hz), 45.87 (d, J = 18.7 Hz), 30.20, 29.69 (d, J = 1.0 Hz), 28.87, 15.51 | null | [(168.8, 'd', 18.1), (145.47, None, None), (136.83, None, None), (129.03, None, None), (124.51, None, None), (119.41, None, None), (117.25, None, None), (90.95, 'd', 187.4), (45.87, 'd', 18.7), (30.2, None, None), (29.69, 'd', 1.0), (28.87, None, None), (15.51, None, None)] | 15 | 13 | 13 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccc(C)c(C)c1 | 36 | 36 | [0.1502309 0.62890625 0.30156646 0.67421876] | [0.14912627 0.71406254 0.84836274 0.78437504] | 1H NMR | 400 MHz | CDCl3 | 7.94 (d, J = 5.1 Hz, 1H), 7.35 (d, J = 1.8 Hz, 1H), 7.30-7.26 (m, 1H), 7.09 (d, J = 8.1 Hz, 1H), 5.16-4.99 (m, 1H), 2.25 (s, 3H), 2.23 (s, 3H), 2.13-1.93 (m, 1H), 1.84-1.69 (m, 1H), 1.04 (s, 9H) | null | [('d', ['5.1Hz'], '1H', 7.94, 7.94), ('d', ['1.8Hz'], '1H', 7.35, 7.35), ('m', [], '1H', 7.3, 7.26), ('d', ['8.1Hz'], '1H', 7.09, 7.09), ('m', [], '1H', 5.16, 4.99), ('s', [], '3H', 2.25, 2.25), ('s', [], '3H', 2.23, 2.23), ('m', [], '1H', 2.13, 1.93), ('m', [], '1H', 1.84, 1.69), ('s', [], '9H', 1.04, 1.04)] | 22 | 9 | 22 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccc(C)c(C)c1 | 36 | 36 | [0.1502309 0.62890625 0.30156646 0.67421876] | [0.14912627 0.71406254 0.84836274 0.78437504] | 19F NMR | 377 MHz | CDCl3 | -181.85--182.18 (m) | null | [([-181.85, -182.18], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccc2c(c1)OCO2 | 38 | 38 | [0.15050707 0.09267579 0.29880486 0.1350586 ] | [0.14857395 0.17656251 0.84836274 0.24609377] | 1H NMR | 400 MHz | CDCl3 | 7.94 (d, J = 5.6 Hz, 1H), 7.27 (d, J = 2.2 Hz, 1H), 6.87-6.81 (m, 1H), 6.75 (d, J = 8.3 Hz, 1H), 5.95 (s, 2H), 5.15-4.98 (m, 1H), 2.10-1.90 (m, 1H), 1.83-1.68 (m, 1H), 1.02 (s, 9H) | null | [('d', ['5.6Hz'], '1H', 7.94, 7.94), ('d', ['2.2Hz'], '1H', 7.27, 7.27), ('m', [], '1H', 6.87, 6.81), ('d', ['8.3Hz'], '1H', 6.75, 6.75), ('s', [], '2H', 5.95, 5.95), ('m', [], '1H', 5.15, 4.98), ('m', [], '1H', 2.1, 1.9), ('m', [], '1H', 1.83, 1.68), ('s', [], '9H', 1.02, 1.02)] | 18 | 8 | 18 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccc2c(c1)OCO2 | 38 | 38 | [0.15050707 0.09267579 0.29880486 0.1350586 ] | [0.14857395 0.17656251 0.84836274 0.24609377] | 19F NMR | 377 MHz | CDCl3 | -182.22--182.54 (m) | null | [([-182.22, -182.54], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccc2c(c1)OCO2 | 38 | 38 | [0.15050707 0.09267579 0.29880486 0.1350586 ] | [0.14857395 0.17656251 0.84836274 0.24609377] | 13C NMR | 101 MHz | CDCl3 | 168.66 (d, J = 18.2 Hz), 147.92, 144.69, 131.08, 113.21, 108.17, 102.71, 101.41, 90.97 (d, J = 187.1 Hz), 45.82 (d, J = 18.7 Hz), 30.23, 29.71 | null | [(168.66, 'd', 18.2), (147.92, None, None), (144.69, None, None), (131.08, None, None), (113.21, None, None), (108.17, None, None), (102.71, None, None), (101.41, None, None), (90.97, 'd', 187.1), (45.82, 'd', 18.7), (30.23, None, None), (29.71, None, None)] | 14 | 12 | 12 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1cc(C)cc(C)c1 | 39 | 39 | [0.15078323 0.3902344 0.29438629 0.4480469 ] | [0.14912627 0.49140629 0.84836274 0.56171879] | 1H NMR | 400 MHz | CDCl3 | 7.94 (d, J = 5.4 Hz, 1H), 7.20 (s, 2H), 6.79 (s, 1H), 5.16-4.96 (m, 1H), 2.31 (s, 6H), 2.13-1.92 (m, 1H), 1.84-1.68 (m, 1H), 1.04 (d, J = 0.7 Hz, 9H) | null | [('d', ['5.4Hz'], '1H', 7.94, 7.94), ('s', [], '2H', 7.2, 7.2), ('s', [], '1H', 6.79, 6.79), ('m', [], '1H', 5.16, 4.96), ('s', [], '6H', 2.31, 2.31), ('m', [], '1H', 2.13, 1.92), ('m', [], '1H', 1.84, 1.68), ('d', ['0.7Hz'], '9H', 1.04, 1.04)] | 22 | 7 | 22 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1cc(C)cc(C)c1 | 39 | 39 | [0.15078323 0.3902344 0.29438629 0.4480469 ] | [0.14912627 0.49140629 0.84836274 0.56171879] | 19F NMR | 377 MHz | CDCl3 | -181.76--182.10 (m) | null | [([-181.76, -182.1], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1cc(C)cc(C)c1 | 39 | 39 | [0.15078323 0.3902344 0.29438629 0.4480469 ] | [0.14912627 0.49140629 0.84836274 0.56171879] | 13C NMR | 101 MHz | CDCl3 | 168.76 (d, J = 18.0 Hz), 138.86, 136.66, 126.61, 117.67, 90.94 (d, J = 187.4 Hz), 45.88 (d, J = 18.7 Hz), 30.20, 29.68, 21.38 | null | [(168.76, 'd', 18.0), (138.86, None, None), (136.66, None, None), (126.61, None, None), (117.67, None, None), (90.94, 'd', 187.4), (45.88, 'd', 18.7), (30.2, None, None), (29.68, None, None), (21.38, None, None)] | 15 | 10 | 10 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1 | 42 | 42 | [0.15078323 0.09477539 0.29438629 0.15214845] | [0.14857395 0.19531252 0.84725811 0.2652344 ] | 1H NMR | 400 MHz | CDCl3 | 8.01 (d, J = 6.2 Hz, 1H), 7.44 (d, J = 1.1 Hz, 2H), 7.22 (s, 1H), 5.10 (dd, J = 51.3, 9.8 Hz, 1H), 2.05 (dd, J = 45.5, 15.4 Hz, 1H), 1.77 (m, 1H), 1.33 (s, 18H), 1.04 (s, 9H) | null | [('d', ['6.2Hz'], '1H', 8.01, 8.01), ('d', ['1.1Hz'], '2H', 7.44, 7.44), ('s', [], '1H', 7.22, 7.22), ('dd', ['51.3Hz', '9.8Hz'], '1H', 5.1, 5.1), ('dd', ['45.5Hz', '15.4Hz'], '1H', 2.05, 2.05), ('m', [], '1H', 1.77, 1.77), ('s', [], '18H', 1.33, 1.33), ('s', [], '9H', 1.04, 1.04)] | 34 | 7 | 34 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1 | 42 | 42 | [0.15078323 0.09477539 0.29438629 0.15214845] | [0.14857395 0.19531252 0.84725811 0.2652344 ] | 19F NMR | 377 MHz | CDCl3 | -181.45--181.78 (m) | null | [([-181.45, -181.78], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1 | 42 | 42 | [0.15078323 0.09477539 0.29438629 0.15214845] | [0.14857395 0.19531252 0.84725811 0.2652344 ] | 13C NMR | 101 MHz | CDCl3 | 168.78 (d, J = 18.0 Hz), 151.84, 136.24, 119.06, 114.48, 90.94 (d, J = 187.5 Hz), 45.93 (d, J = 18.6 Hz), 35.00, 31.41, 30.20, 29.68 | null | [(168.78, 'd', 18.0), (151.84, None, None), (136.24, None, None), (119.06, None, None), (114.48, None, None), (90.94, 'd', 187.5), (45.93, 'd', 18.6), (35.0, None, None), (31.41, None, None), (30.2, None, None), (29.68, None, None)] | 21 | 11 | 11 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1cc(C)c(C)c(C)c1 | 43 | 43 | [0.1502309 0.3621094 0.29466246 0.42031251] | [0.14912627 0.46406251 0.84836274 0.53437504] | 1H NMR | 400 MHz | CDCl3 | 7.89 (d, J = 5.6 Hz, 1H), 7.22 (s, 2H), 5.15-4.98 (m, 1H), 2.27 (s, 6H), 2.14 (s, 3H), 2.11-1.94 (m, 1H), 1.82-1.69 (m, 1H), 1.04 (s, 9H) | null | [('d', ['5.6Hz'], '1H', 7.89, 7.89), ('s', [], '2H', 7.22, 7.22), ('m', [], '1H', 5.15, 4.98), ('s', [], '6H', 2.27, 2.27), ('s', [], '3H', 2.14, 2.14), ('m', [], '1H', 2.11, 1.94), ('m', [], '1H', 1.82, 1.69), ('s', [], '9H', 1.04, 1.04)] | 24 | 7 | 24 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1cc(C)c(C)c(C)c1 | 43 | 43 | [0.1502309 0.3621094 0.29466246 0.42031251] | [0.14912627 0.46406251 0.84836274 0.53437504] | 19F NMR | 377 MHz | CDCl3 | -181.78--182.11 (m) | null | [([-181.78, -182.11], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1cc(C)c(C)c(C)c1 | 43 | 43 | [0.1502309 0.3621094 0.29466246 0.42031251] | [0.14912627 0.46406251 0.84836274 0.53437504] | 13C NMR | 101 MHz | CDCl3 | 168.66 (d, J = 18.1 Hz), 137.23, 133.83, 131.83, 119.19, 90.95 (d, J = 187.4 Hz), 45.87 (d, J = 18.6 Hz), 30.20, 29.70 (d, J = 1.0 Hz), 20.71, 15.01 | null | [(168.66, 'd', 18.1), (137.23, None, None), (133.83, None, None), (131.83, None, None), (119.19, None, None), (90.95, 'd', 187.4), (45.87, 'd', 18.6), (30.2, None, None), (29.7, 'd', 1.0), (20.71, None, None), (15.01, None, None)] | 16 | 11 | 11 |
10.1021_jacs.4c01506 | COc1cc(NC([C@H](CC(C)(C)C)F)=O)cc(OC)c1OC | 44 | 44 | [0.14995474 0.63125001 0.30377574 0.68906256] | [0.14912627 0.73203131 0.84725811 0.80234381] | 1H NMR | 400 MHz | CDCl3 | 7.97 (d, J = 6.9 Hz, 1H), 6.88 (s, 2H), 5.15-4.98 (m, 1H), 3.84 (s, 6H), 3.81 (s, 3H), 2.13-1.90 (m, 1H), 1.85-1.67 (m, 1H), 1.03 (s, 9H) | null | [('d', ['6.9Hz'], '1H', 7.97, 7.97), ('s', [], '2H', 6.88, 6.88), ('m', [], '1H', 5.15, 4.98), ('s', [], '6H', 3.84, 3.84), ('s', [], '3H', 3.81, 3.81), ('m', [], '1H', 2.13, 1.9), ('m', [], '1H', 1.85, 1.67), ('s', [], '9H', 1.03, 1.03)] | 24 | 7 | 24 |
10.1021_jacs.4c01506 | COc1cc(NC([C@H](CC(C)(C)C)F)=O)cc(OC)c1OC | 44 | 44 | [0.14995474 0.63125001 0.30377574 0.68906256] | [0.14912627 0.73203131 0.84725811 0.80234381] | 19F NMR | 377 MHz | CDCl3 | -181.80--182.14 (m) | null | [([-181.8, -182.14], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1cccc2ccccc12 | 46 | 46 | [0.15105939 0.0900879 0.28996775 0.13730469] | [0.14857395 0.17705079 0.84725811 0.24726563] | 1H NMR | 400 MHz | CDCl3 | 8.52 (d, J = 5.6 Hz, 1H), 8.03 (d, J = 7.5 Hz, 1H), 7.93-7.79 (m, 2H), 7.73 (d, J = 8.3 Hz, 1H), 7.60-7.46 (m, 3H), 5.34-5.16 (m, 1H), 2.24-2.02 (m, 1H), 1.98-1.81 (m, 1H), 1.09 (d, J = 0.4 Hz, 9H) | null | [('d', ['5.6Hz'], '1H', 8.52, 8.52), ('d', ['7.5Hz'], '1H', 8.03, 8.03), ('m', [], '2H', 7.93, 7.79), ('d', ['8.3Hz'], '1H', 7.73, 7.73), ('m', [], '3H', 7.6, 7.46), ('m', [], '1H', 5.34, 5.16), ('m', [], '1H', 2.24, 2.02), ('m', [], '1H', 1.98, 1.81), ('d', ['0.4Hz'], '9H', 1.09, 1.09)] | 20 | 11 | 20 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1cccc2ccccc12 | 46 | 46 | [0.15105939 0.0900879 0.28996775 0.13730469] | [0.14857395 0.17705079 0.84725811 0.24726563] | 19F NMR | 377 MHz | CDCl3 | -181.78--182.11 (m) | null | [([-181.78, -182.11], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccc2sccc2c1 | 47 | 47 | [0.15133554 0.38984376 0.29880486 0.43125002] | [0.14857395 0.47343753 0.84836274 0.54218754] | 1H NMR | 400 MHz | CDCl3 | 8.22 (d, J = 2.1 Hz, 1H), 8.16 (d, J = 7.3 Hz, 1H), 7.81 (d, J = 8.6 Hz, 1H), 7.47 (d, J = 5.4 Hz, 1H), 7.39 (dd, J = 8.6, 2.1 Hz, 1H), 7.29 (d, J = 5.4 Hz, 1H), 5.24-5.03 (m, 1H), 2.17-1.96 (m, 1H), 1.89-1.74 (m, 1H), 1.05 (s, 9H) | null | [('d', ['2.1Hz'], '1H', 8.22, 8.22), ('d', ['7.3Hz'], '1H', 8.16, 8.16), ('d', ['8.6Hz'], '1H', 7.81, 7.81), ('d', ['5.4Hz'], '1H', 7.47, 7.47), ('dd', ['8.6Hz', '2.1Hz'], '1H', 7.39, 7.39), ('d', ['5.4Hz'], '1H', 7.29, 7.29), ('m', [], '1H', 5.24, 5.03), ('m', [], '1H', 2.17, 1.96), ('m', [], '1H', 1.89, 1.74), ('s', ... | 18 | 9 | 18 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccc2sccc2c1 | 47 | 47 | [0.15133554 0.38984376 0.29880486 0.43125002] | [0.14857395 0.47343753 0.84836274 0.54218754] | 19F NMR | 376 MHz | CDCl3 | -181.92--182.25 (m) | null | [([-181.92, -182.25], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccc2sccc2c1 | 47 | 47 | [0.15133554 0.38984376 0.29880486 0.43125002] | [0.14857395 0.47343753 0.84836274 0.54218754] | 13C NMR | 101 MHz | CDCl3 | 169.01 (d, J = 18.1 Hz), 140.27, 136.14, 133.73, 127.87, 124.04, 122.94, 117.57, 114.75, 91.11 (d, J = 187.4 Hz), 45.95 (d, J = 18.7 Hz), 30.31, 29.79 | null | [(169.01, 'd', 18.1), (140.27, None, None), (136.14, None, None), (133.73, None, None), (127.87, None, None), (124.04, None, None), (122.94, None, None), (117.57, None, None), (114.75, None, None), (91.11, 'd', 187.4), (45.95, 'd', 18.7), (30.31, None, None), (29.79, None, None)] | 15 | 13 | 13 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccsc1 | 48 | 48 | [0.15133554 0.61132812 0.27284583 0.65351567] | [0.14802163 0.69531257 0.84725811 0.76562507] | 1H NMR | 400 MHz | CDCl3 | 8.31 (d, J = 2.1 Hz, 1H), 7.62 (dd, J = 3.3, 1.4 Hz, 1H), 7.25 (dd, J = 5.1, 3.2 Hz, 1H), 7.06 (dd, J = 5.1, 1.4 Hz, 1H), 5.27-4.95 (m, 1H), 2.15-1.91 (m, 1H), 1.87-1.68 (m, 1H), 1.03 (d, J = 1.0 Hz, 9H) | null | [('d', ['2.1Hz'], '1H', 8.31, 8.31), ('dd', ['3.3Hz', '1.4Hz'], '1H', 7.62, 7.62), ('dd', ['5.1Hz', '3.2Hz'], '1H', 7.25, 7.25), ('dd', ['5.1Hz', '1.4Hz'], '1H', 7.06, 7.06), ('m', [], '1H', 5.27, 4.95), ('m', [], '1H', 2.15, 1.91), ('m', [], '1H', 1.87, 1.68), ('d', ['1.0Hz'], '9H', 1.03, 1.03)] | 16 | 7 | 16 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccsc1 | 48 | 48 | [0.15133554 0.61132812 0.27284583 0.65351567] | [0.14802163 0.69531257 0.84725811 0.76562507] | 19F NMR | 376 MHz | CDCl3 | -182.75--183.09 (m) | null | [([-182.75, -183.09], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccsc1 | 48 | 48 | [0.15133554 0.61132812 0.27284583 0.65351567] | [0.14802163 0.69531257 0.84725811 0.76562507] | 13C NMR | 101 MHz | CDCl3 | 168.33 (d, J = 18.7 Hz), 134.55, 124.92, 121.13, 111.02, 90.99 (d, J = 186.8 Hz), 45.98 (d, J = 18.7 Hz), 30.28, 29.76 | null | [(168.33, 'd', 18.7), (134.55, None, None), (124.92, None, None), (121.13, None, None), (111.02, None, None), (90.99, 'd', 186.8), (45.98, 'd', 18.7), (30.28, None, None), (29.76, None, None)] | 11 | 9 | 9 |
10.1021_jacs.4c01506 | CCC(C)(C)C[C@@H](C(Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1)=O)F | 51 | 51 | [0.15078323 0.21523439 0.30764197 0.2730469 ] | [0.14912627 0.31601565 0.84836274 0.3855469 ] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 6.7 Hz, 1H), 7.43 (d, J = 1.6 Hz, 2H), 7.22 (t, J = 1.6 Hz, 1H), 5.09 (m, 1H), 2.04 (m, 1H), 1.76 (m, 1H), 1.41-1.34 (q, J = 15.2, 7.7 Hz, 2H), 1.32 (s, 18H), 0.99 (s, 6H), 0.88 (t, J = 7.5 Hz, 3H) | null | [('d', ['6.7Hz'], '1H', 8.0, 8.0), ('d', ['1.6Hz'], '2H', 7.43, 7.43), ('t', ['1.6Hz'], '1H', 7.22, 7.22), ('m', [], '1H', 5.09, 5.09), ('m', [], '1H', 2.04, 2.04), ('m', [], '1H', 1.76, 1.76), ('q', ['15.2Hz', '7.7Hz'], '2H', 1.41, 1.34), ('s', [], '18H', 1.32, 1.32), ('s', [], '6H', 0.99, 0.99), ('t', ['7.5Hz'], '3H'... | 36 | 9 | 36 |
10.1021_jacs.4c01506 | CCC(C)(C)C[C@@H](C(Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1)=O)F | 51 | 51 | [0.15078323 0.21523439 0.30764197 0.2730469 ] | [0.14912627 0.31601565 0.84836274 0.3855469 ] | 19F NMR | 377 MHz | CDCl3 | -181.25--181.59 (m) | null | [([-181.25, -181.59], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CCC(C)(C)C[C@@H](C(Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1)=O)F | 51 | 51 | [0.15078323 0.21523439 0.30764197 0.2730469 ] | [0.14912627 0.31601565 0.84836274 0.3855469 ] | 13C NMR | 101 MHz | CDCl3 | 168.86 (d, J = 18.0 Hz), 151.85, 136.26, 119.03, 114.44, 90.78 (d, J = 187.3 Hz), 43.61 (d, J = 18.8 Hz), 34.99, 34.71, 32.66, 31.40, 26.89, 26.68, 8.36 | null | [(168.86, 'd', 18.0), (151.85, None, None), (136.26, None, None), (119.03, None, None), (114.44, None, None), (90.78, 'd', 187.3), (43.61, 'd', 18.8), (34.99, None, None), (34.71, None, None), (32.66, None, None), (31.4, None, None), (26.89, None, None), (26.68, None, None), (8.36, None, None)] | 22 | 13 | 14 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC(C)(C)CCc2ccccc2)c1 | 52 | 52 | [0.15078323 0.52890627 0.36674017 0.58671878] | [0.1474693 0.60312502 0.84504885 0.70000003] | 1H NMR | 400 MHz | CDCl3 | 7.98 (d, J = 6.8 Hz, 1H), 7.40 (d, J = 1.3 Hz, 2H), 7.26-7.20 (m, 2H), 7.15 (m, J = 11.0, 7.6 Hz, 4H), 5.09 (dd, J = 51.3, 9.8 Hz, 1H), 2.67-2.48 (m, 2H), 2.10 (dd, J = 45.3, 15.4 Hz, 1H), 1.85 (m, 1H), 1.60 (m, 2H), 1.29 (s, 18H), 1.05 (s, 6H) | null | [('d', ['6.8Hz'], '1H', 7.98, 7.98), ('d', ['1.3Hz'], '2H', 7.4, 7.4), ('m', [], '2H', 7.26, 7.2), ('m', ['11.0Hz', '7.6Hz'], '4H', 7.15, 7.15), ('dd', ['51.3Hz', '9.8Hz'], '1H', 5.09, 5.09), ('m', [], '2H', 2.67, 2.48), ('dd', ['45.3Hz', '15.4Hz'], '1H', 2.1, 2.1), ('m', [], '1H', 1.85, 1.85), ('m', [], '2H', 1.6, 1.6... | 40 | 12 | 40 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC(C)(C)CCc2ccccc2)c1 | 52 | 52 | [0.15078323 0.52890627 0.36674017 0.58671878] | [0.1474693 0.60312502 0.84504885 0.70000003] | 19F NMR | 377 MHz | CDCl3 | -181.33--181.66 (m) | null | [([-181.33, -181.66], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(NC([C@H](CC(C)(C)CCOc2ccc(C)cc2)F)=O)cc(C(C)(C)C)c1 | 54 | 54 | [0.15050707 0.38828127 0.41230652 0.45078127] | [0.14857395 0.46445315 0.82903156 0.50664065] | 1H NMR | 400 MHz | CDCl3 | 8.01 (d, J = 6.9 Hz, 1H), 7.43 (d, J = 1.5 Hz, 2H), 7.23 (s, 1H), 7.08 (d, J = 8.4 Hz, 2H), 6.81 (d, J = 8.5 Hz, 2H), 5.16 (dd, J = 51.3, 9.4 Hz, 1H), 4.04 (t, J = 7.1 Hz, 2H), 2.29 (s, 3H), 2.15 (dd, J = 44.6, 15.4 Hz, 1H), 1.96-1.82 (m, 3H), 1.33 (s, 18H), 1.12 (s, 6H) | null | [('d', ['6.9Hz'], '1H', 8.01, 8.01), ('d', ['1.5Hz'], '2H', 7.43, 7.43), ('s', [], '1H', 7.23, 7.23), ('d', ['8.4Hz'], '2H', 7.08, 7.08), ('d', ['8.5Hz'], '2H', 6.81, 6.81), ('dd', ['51.3Hz', '9.4Hz'], '1H', 5.16, 5.16), ('t', ['7.1Hz'], '2H', 4.04, 4.04), ('s', [], '3H', 2.29, 2.29), ('dd', ['44.6Hz', '15.4Hz'], '1H',... | 42 | 12 | 42 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(NC([C@H](CC(C)(C)CCOc2ccc(C)cc2)F)=O)cc(C(C)(C)C)c1 | 54 | 54 | [0.15050707 0.38828127 0.41230652 0.45078127] | [0.14857395 0.46445315 0.82903156 0.50664065] | 19F NMR | 377 MHz | CDCl3 | -181.45--181.78 (m) | null | [([-181.45, -181.78], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(NC([C@H](CC(C)(C)CCOc2ccc(C)cc2)F)=O)cc(C(C)(C)C)c1 | 54 | 54 | [0.15050707 0.38828127 0.41230652 0.45078127] | [0.14857395 0.46445315 0.82903156 0.50664065] | 13C NMR | 101 MHz | CDCl3 | 168.51 (d, J = 17.8 Hz), 156.73, 151.87, 136.17, 129.87 (d, J = 8.1 Hz), 119.13, 114.43 (d, J = 16.7 Hz), 90.54 (d, J = 187.7 Hz), 64.62, 44.41 (d, J = 18.7 Hz), 40.85, 35.00, 32.18, 31.41, 27.65, 20.52 | null | [(168.51, 'd', 17.8), (156.73, None, None), (151.87, None, None), (136.17, None, None), (129.87, 'd', 8.1), (119.13, None, None), (114.43, 'd', 16.7), (90.54, 'd', 187.7), (64.62, None, None), (44.41, 'd', 18.7), (40.85, None, None), (35.0, None, None), (32.18, None, None), (31.41, None, None), (27.65, None, None), (20... | 29 | 18 | 16 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(NC([C@H](CC(C)(C)CCOc2ccc(-c3ccccc3)cc2)F)=O)cc(C(C)(C)C)c1 | 59 | 59 | [0.1509213 0.11953126 0.41258267 0.18359377] | [0.14857395 0.19589844 0.84283955 0.23769533] | 1H NMR | 400 MHz | CDCl3 | 8.02 (d, J = 6.8 Hz, 1H), 7.61-7.46 (m, 4H), 7.47-7.37 (m, 4H), 7.34-7.27 (m, 1H), 7.23 (s, 1H), 6.99 (d, J = 8.5 Hz, 2H), 5.18 (dd, J = 51.3, 10.1 Hz, 1H), 4.12 (t, J = 7.0 Hz, 2H), 2.18 (dd, J = 45.1, 15.5 Hz, 1H), 1.98-1.83 (m, 3H), 1.33 (s, 18H), 1.15 (s, 6H) | null | [('d', ['6.8Hz'], '1H', 8.02, 8.02), ('m', [], '4H', 7.61, 7.46), ('m', [], '4H', 7.47, 7.37), ('m', [], '1H', 7.34, 7.27), ('s', [], '1H', 7.23, 7.23), ('d', ['8.5Hz'], '2H', 6.99, 6.99), ('dd', ['51.3Hz', '10.1Hz'], '1H', 5.18, 5.18), ('t', ['7.0Hz'], '2H', 4.12, 4.12), ('dd', ['45.1Hz', '15.5Hz'], '1H', 2.18, 2.18),... | 44 | 14 | 44 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(NC([C@H](CC(C)(C)CCOc2ccc(-c3ccccc3)cc2)F)=O)cc(C(C)(C)C)c1 | 59 | 59 | [0.1509213 0.11953126 0.41258267 0.18359377] | [0.14857395 0.19589844 0.84283955 0.23769533] | 19F NMR | 377 MHz | CDCl3 | -181.42--181.75 (m) | null | [([-181.42, -181.75], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(NC([C@H](CC(C)(C)CCOc2ccc(-c3ccccc3)cc2)F)=O)cc(C(C)(C)C)c1 | 59 | 59 | [0.1509213 0.11953126 0.41258267 0.18359377] | [0.14857395 0.19589844 0.84283955 0.23769533] | 13C NMR | 101 MHz | CDCl3 | 168.48 (d, J = 17.9 Hz), 158.44, 151.89, 140.87, 136.16, 133.71, 128.74, 128.18, 126.76, 126.66, 119.15, 114.79, 114.52, 90.54 (d, J = 187.8 Hz), 64.70, 44.40 (d, J = 18.6 Hz), 40.80, 35.01, 32.22, 31.41, 27.69 | null | [(168.48, 'd', 17.9), (158.44, None, None), (151.89, None, None), (140.87, None, None), (136.16, None, None), (133.71, None, None), (128.74, None, None), (128.18, None, None), (126.76, None, None), (126.66, None, None), (119.15, None, None), (114.79, None, None), (114.52, None, None), (90.54, 'd', 187.8), (64.7, None, ... | 34 | 21 | 21 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC2(C)CCCCC2)c1 | 60 | 60 | [0.15078323 0.49921879 0.32310692 0.56171879] | [0.14857395 0.57539067 0.85167668 0.67304692] | 1H NMR | 400 MHz | CDCl3 | 8.01 (d, J = 6.8 Hz, 1H), 7.43 (d, J = 1.6 Hz, 2H), 7.22 (t, J = 1.6 Hz, 1H), 5.56-4.75 (m, 1H), 2.08 (dd, J = 45.3, 15.5 Hz, 1H), 1.81 (m, 1H), 1.55-1.41 (m, 5H), 1.37 (m, 5H), 1.32 (s, 18H), 1.03 (s, 3H) | null | [('d', ['6.8Hz'], '1H', 8.01, 8.01), ('d', ['1.6Hz'], '2H', 7.43, 7.43), ('t', ['1.6Hz'], '1H', 7.22, 7.22), ('m', [], '1H', 5.56, 4.75), ('dd', ['45.3Hz', '15.5Hz'], '1H', 2.08, 2.08), ('m', [], '1H', 1.81, 1.81), ('m', [], '5H', 1.55, 1.41), ('m', [], '5H', 1.37, 1.37), ('s', [], '18H', 1.32, 1.32), ('s', [], '3H', 1... | 38 | 10 | 38 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC2(C)CCCCC2)c1 | 60 | 60 | [0.15078323 0.49921879 0.32310692 0.56171879] | [0.14857395 0.57539067 0.85167668 0.67304692] | 19F NMR | 377 MHz | CDCl3 | -180.40--180.71 (m) | null | [([-180.4, -180.71], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC2(C)CCCCC2)c1 | 60 | 60 | [0.15078323 0.49921879 0.32310692 0.56171879] | [0.14857395 0.57539067 0.85167668 0.67304692] | 13C NMR | 101 MHz | CDCl3 | 168.97 (d, J = 18.0 Hz), 151.84, 136.26, 119.03, 114.43, 90.48 (d, J = 187.5 Hz), 38.18, 37.68, 35.00, 32.52, 31.41, 26.24, 21.88 | null | [(168.97, 'd', 18.0), (151.84, None, None), (136.26, None, None), (119.03, None, None), (114.43, None, None), (90.48, 'd', 187.5), (38.18, None, None), (37.68, None, None), (35.0, None, None), (32.52, None, None), (31.41, None, None), (26.24, None, None), (21.88, None, None)] | 24 | 14 | 13 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@H](F)CC(C)(C)CCCCCOc2ccc(OCc3ccccc3)cc2)c1 | 62 | 62 | [0.15050707 0.23046877 0.5078578 0.29218751] | [0.14912627 0.30703126 0.83400247 0.34921877] | 1H NMR | 400 MHz | CDCl3 | 7.99 (d, J = 7.0 Hz, 1H), 7.44-7.29 (m, 7H), 7.22 (s, 1H), 6.93-6.79 (m, 4H), 5.18-4.98 (m, 3H), 3.91 (t, J = 6.5 Hz, 2H), 2.05 (dd, J = 45.5, 15.4 Hz, 1H), 1.85-1.71 (m, 3H), 1.47-1.40 (m, 2H), 1.38-1.34 (m, 4H), 1.32 (s, 18H), 1.00 (s, 6H) | null | [('d', ['7.0Hz'], '1H', 7.99, 7.99), ('m', [], '7H', 7.44, 7.29), ('s', [], '1H', 7.22, 7.22), ('m', [], '4H', 6.93, 6.79), ('m', [], '3H', 5.18, 4.98), ('t', ['6.5Hz'], '2H', 3.91, 3.91), ('dd', ['45.5Hz', '15.4Hz'], '1H', 2.05, 2.05), ('m', [], '3H', 1.85, 1.71), ('m', [], '2H', 1.47, 1.4), ('m', [], '4H', 1.38, 1.34... | 52 | 18 | 52 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@H](F)CC(C)(C)CCCCCOc2ccc(OCc3ccccc3)cc2)c1 | 62 | 62 | [0.15050707 0.23046877 0.5078578 0.29218751] | [0.14912627 0.30703126 0.83400247 0.34921877] | 19F NMR | 377 MHz | CDCl3 | -181.29--181.62 (m) | null | [([-181.29, -181.62], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@H](F)CC(C)(C)CCCCCOc2ccc(OCc3ccccc3)cc2)c1 | 62 | 62 | [0.15050707 0.23046877 0.5078578 0.29218751] | [0.14912627 0.30703126 0.83400247 0.34921877] | 13C NMR | 101 MHz | CDCl3 | 168.78 (d, J = 18.1 Hz), 153.50, 152.87, 151.86, 137.35, 136.24, 128.55, 127.88, 127.50, 119.05, 115.82, 115.42, 114.45, 90.75 (d, J = 187.2 Hz), 70.71, 68.60, 43.99 (d, J = 18.6 Hz), 42.45, 34.99, 32.59, 31.40, 29.42, 27.47, 27.19, 26.94, 23.78 | null | [(168.78, 'd', 18.1), (153.5, None, None), (152.87, None, None), (151.86, None, None), (137.35, None, None), (136.24, None, None), (128.55, None, None), (127.88, None, None), (127.5, None, None), (119.05, None, None), (115.82, None, None), (115.42, None, None), (114.45, None, None), (90.75, 'd', 187.2), (70.71, None, N... | 38 | 25 | 26 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC2(C)CCC(=O)CC2)c1 | 65 | 65 | [0.15050707 0.22890626 0.34216193 0.29453127] | [0.14912627 0.30703126 0.84781045 0.34921877] | 1H NMR | 400 MHz | CDCl3 | 8.02 (d, J = 6.6 Hz, 1H), 7.43 (d, J = 1.5 Hz, 2H), 7.23 (t, J = 1.5 Hz, 1H), 5.17 (dd, J = 51.2, 9.0 Hz, 1H), 2.46-2.35 (m, 4H), 2.26 (dd, J = 43.4, 15.6 Hz, 1H), 2.07-1.93 (m, 1H), 1.88-1.73 (m, 4H), 1.32 (s, 18H), 1.24 (s, 3H) | null | [('d', ['6.6Hz'], '1H', 8.02, 8.02), ('d', ['1.5Hz'], '2H', 7.43, 7.43), ('t', ['1.5Hz'], '1H', 7.23, 7.23), ('dd', ['51.2Hz', '9.0Hz'], '1H', 5.17, 5.17), ('m', [], '4H', 2.46, 2.35), ('dd', ['43.4Hz', '15.6Hz'], '1H', 2.26, 2.26), ('m', [], '1H', 2.07, 1.93), ('m', [], '4H', 1.88, 1.73), ('s', [], '18H', 1.32, 1.32),... | 36 | 9 | 36 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC2(C)CCC(=O)CC2)c1 | 65 | 65 | [0.15050707 0.22890626 0.34216193 0.29453127] | [0.14912627 0.30703126 0.84781045 0.34921877] | 19F NMR | 377 MHz | CDCl3 | -181.27--181.60 (m) | null | [([-181.27, -181.6], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC2(C)CCC(=O)CC2)c1 | 65 | 65 | [0.15050707 0.22890626 0.34216193 0.29453127] | [0.14912627 0.30703126 0.84781045 0.34921877] | 13C NMR | 101 MHz | CDCl3 | 211.54, 168.16 (d, J = 18.0 Hz), 151.94, 136.03, 119.27, 114.53, 90.20 (d, J = 188.2 Hz), 42.73 (d, J = 18.8 Hz), 37.61, 37.49, 37.43, 37.30 (d, J = 1.9 Hz), 35.00, 32.11, 31.39, 24.10 | null | [(211.54, None, None), (168.16, 'd', 18.0), (151.94, None, None), (136.03, None, None), (119.27, None, None), (114.53, None, None), (90.2, 'd', 188.2), (42.73, 'd', 18.8), (37.61, None, None), (37.49, None, None), (37.43, None, None), (37.3, 'd', 1.9), (35.0, None, None), (32.11, None, None), (31.39, None, None), (24.1... | 24 | 14 | 16 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC2CCCCC2)c1 | 71 | 71 | [0.1502309 0.23085939 0.32255458 0.29257815] | [0.14857395 0.33476565 0.84781045 0.40429691] | 1H NMR | 400 MHz | CDCl3 | 7.99 (d, J = 6.4 Hz, 1H), 7.43 (d, J = 1.7 Hz, 2H), 7.23 (t, J = 1.7 Hz, 1H), 5.16-4.97 (m, 1H), 2.03-1.69 (m, 6H), 1.65-1.55 (m, 1H), 1.40-1.14 (m, 22H), 1.10-0.92 (m, 2H) | null | [('d', ['6.4Hz'], '1H', 7.99, 7.99), ('d', ['1.7Hz'], '2H', 7.43, 7.43), ('t', ['1.7Hz'], '1H', 7.23, 7.23), ('m', [], '1H', 5.16, 4.97), ('m', [], '6H', 2.03, 1.69), ('m', [], '1H', 1.65, 1.55), ('m', [], '22H', 1.4, 1.14), ('m', [], '2H', 1.1, 0.92)] | 36 | 10 | 36 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC2CCCCC2)c1 | 71 | 71 | [0.1502309 0.23085939 0.32255458 0.29257815] | [0.14857395 0.33476565 0.84781045 0.40429691] | 19F NMR | 377 MHz | CDCl3 | -185.49--185.80 (m) | null | [([-185.49, -185.8], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC2CCCCC2)c1 | 71 | 71 | [0.1502309 0.23085939 0.32255458 0.29257815] | [0.14857395 0.33476565 0.84781045 0.40429691] | 13C NMR | 101 MHz | CDCl3 | 168.54 (d, J = 17.8 Hz), 151.83, 136.21, 119.07, 114.59, 90.82 (d, J = 186.9 Hz), 40.04 (d, J = 19.6 Hz), 34.99, 33.91, 33.82, 32.28, 31.41, 26.36, 26.21, 26.01 | null | [(168.54, 'd', 17.8), (151.83, None, None), (136.21, None, None), (119.07, None, None), (114.59, None, None), (90.82, 'd', 186.9), (40.04, 'd', 19.6), (34.99, None, None), (33.91, None, None), (33.82, None, None), (32.28, None, None), (31.41, None, None), (26.36, None, None), (26.21, None, None), (26.01, None, None)] | 23 | 13 | 15 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC2CCOCC2)c1 | 72 | 72 | [0.15078323 0.49921879 0.32283075 0.56171879] | [0.14802163 0.63125001 0.84836274 0.70000003] | 1H NMR | 400 MHz | CDCl3 | 7.97 (d, J = 6.3 Hz, 1H), 7.42 (d, J = 1.6 Hz, 2H), 7.23 (t, J = 1.6 Hz, 1H), 5.17-4.99 (m, 1H), 4.04-3.90 (m, 2H), 3.42 (t, J = 11.3 Hz, 2H), 2.12-1.81 (m, 3H), 1.77-1.64 (m, 2H), 1.49-1.36 (m, 2H), 1.34-1.30 (m, 18H) | null | [('d', ['6.3Hz'], '1H', 7.97, 7.97), ('d', ['1.6Hz'], '2H', 7.42, 7.42), ('t', ['1.6Hz'], '1H', 7.23, 7.23), ('m', [], '1H', 5.17, 4.99), ('m', [], '2H', 4.04, 3.9), ('t', ['11.3Hz'], '2H', 3.42, 3.42), ('m', [], '3H', 2.12, 1.81), ('m', [], '2H', 1.77, 1.64), ('m', [], '2H', 1.49, 1.36), ('m', [], '18H', 1.34, 1.3)] | 34 | 9 | 34 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC2CCOCC2)c1 | 72 | 72 | [0.15078323 0.49921879 0.32283075 0.56171879] | [0.14802163 0.63125001 0.84836274 0.70000003] | 19F NMR | 377 MHz | CDCl3 | -185.72--186.03 (m) | null | [([-185.72, -186.03], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC2CCOCC2)c1 | 72 | 72 | [0.15078323 0.49921879 0.32283075 0.56171879] | [0.14802163 0.63125001 0.84836274 0.70000003] | 13C NMR | 101 MHz | CDCl3 | 168.01 (d, J = 17.8 Hz), 151.91, 136.06, 119.22, 114.59, 90.45 (d, J = 187.6 Hz), 67.85, 67.76, 39.42 (d, J = 19.5 Hz), 34.99, 33.34, 32.32, 31.55, 31.39 | null | [(168.01, 'd', 17.8), (151.91, None, None), (136.06, None, None), (119.22, None, None), (114.59, None, None), (90.45, 'd', 187.6), (67.85, None, None), (67.76, None, None), (39.42, 'd', 19.5), (34.99, None, None), (33.34, None, None), (32.32, None, None), (31.55, None, None), (31.39, None, None)] | 22 | 12 | 14 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC2COC2)c1 | 74 | 74 | [0.15078323 0.3621094 0.31647907 0.42070315] | [0.14912627 0.46406251 0.84836274 0.53281252] | 1H NMR | 400 MHz | CDCl3 | 7.85 (d, J = 6.5 Hz, 1H), 7.33 (d, J = 1.7 Hz, 2H), 7.17 (t, J = 1.8 Hz, 1H), 5.09-4.81 (m, 1H), 4.81-4.71 (m, 2H), 4.44 (q, J = 6.0 Hz, 2H), 3.33-3.17 (m, 1H), 2.52-2.20 (m, 2H), 1.26 (s, 18H) | null | [('d', ['6.5Hz'], '1H', 7.85, 7.85), ('d', ['1.7Hz'], '2H', 7.33, 7.33), ('t', ['1.8Hz'], '1H', 7.17, 7.17), ('m', [], '1H', 5.09, 4.81), ('m', [], '2H', 4.81, 4.71), ('q', ['6.0Hz'], '2H', 4.44, 4.44), ('m', [], '1H', 3.33, 3.17), ('m', [], '2H', 2.52, 2.2), ('s', [], '18H', 1.26, 1.26)] | 30 | 8 | 30 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC2COC2)c1 | 74 | 74 | [0.15078323 0.3621094 0.31647907 0.42070315] | [0.14912627 0.46406251 0.84836274 0.53281252] | 19F NMR | 377 MHz | CDCl3 | -188.66--188.95 (m) | null | [([-188.66, -188.95], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC2COC2)c1 | 74 | 74 | [0.15078323 0.3621094 0.31647907 0.42070315] | [0.14912627 0.46406251 0.84836274 0.53281252] | 13C NMR | 101 MHz | CDCl3 | 167.19 (d, J = 17.8 Hz), 152.10, 135.99, 119.51, 114.73, 91.29 (d, J = 187.9 Hz), 77.37, 77.24, 36.02 (d, J = 19.3 Hz), 35.12, 31.89 (d, J = 2.6 Hz), 31.51 | null | [(167.19, 'd', 17.8), (152.1, None, None), (135.99, None, None), (119.51, None, None), (114.73, None, None), (91.29, 'd', 187.9), (77.37, None, None), (77.24, None, None), (36.02, 'd', 19.3), (35.12, None, None), (31.89, 'd', 2.6), (31.51, None, None)] | 20 | 11 | 12 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC(C)C)c1 | 75 | 75 | [0.15050707 0.63085938 0.31675524 0.6894532 ] | [0.14857395 0.73203131 0.84781045 0.80234381] | 1H NMR | 400 MHz | CDCl3 | 7.97 (d, J = 6.0 Hz, 1H), 7.43 (d, J = 1.7 Hz, 2H), 7.22 (t, J = 1.7 Hz, 1H), 5.12-4.95 (m, 1H), 2.03-1.74 (m, 3H), 1.33 (s, 18H), 1.07-0.94 (m, 6H) | null | [('d', ['6.0Hz'], '1H', 7.97, 7.97), ('d', ['1.7Hz'], '2H', 7.43, 7.43), ('t', ['1.7Hz'], '1H', 7.22, 7.22), ('m', [], '1H', 5.12, 4.95), ('m', [], '3H', 2.03, 1.74), ('s', [], '18H', 1.33, 1.33), ('m', [], '6H', 1.07, 0.94)] | 32 | 8 | 32 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)[C@@H](F)CC2CCCCC2)cc1 | 78 | 78 | [0.15105939 0.58984379 0.32780163 0.63828131] | [0.14802163 0.67695317 0.84891508 0.74726567] | 1H NMR | 400 MHz | CDCl3 | 7.92 (d, J = 6.7 Hz, 1H), 7.50-7.42 (m, 2H), 6.92-6.82 (m, 2H), 5.05 (m, 1H), 3.79 (s, 3H), 2.11-1.73 (m, 3H), 1.77-1.51 (m, 5H), 1.34-1.22 (m, 1H), 1.25-1.08 (m, 2H), 1.08-0.97 (m, 2H) | null | [('d', ['6.7Hz'], '1H', 7.92, 7.92), ('m', [], '2H', 7.5, 7.42), ('m', [], '2H', 6.92, 6.82), ('m', [], '1H', 5.05, 5.05), ('s', [], '3H', 3.79, 3.79), ('m', [], '3H', 2.11, 1.73), ('m', [], '5H', 1.77, 1.51), ('m', [], '1H', 1.34, 1.22), ('m', [], '2H', 1.25, 1.08), ('m', [], '2H', 1.08, 0.97)] | 22 | 10 | 22 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)[C@@H](F)CC2CCCCC2)cc1 | 78 | 78 | [0.15105939 0.58984379 0.32780163 0.63828131] | [0.14802163 0.67695317 0.84891508 0.74726567] | 19F NMR | 377 MHz | CDCl3 | -185.88--186.19 (m) | null | [([-185.88, -186.19], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | C[C@H](F)C(=O)Nc1ccccc1 | 80 | 80 | [0.15105939 0.23164063 0.2560001 0.27382814] | [0.14802163 0.31621097 0.84725811 0.38535158] | 1H NMR | 400 MHz | CDCl3 | 8.02 (s, 1H), 7.60-7.54 (m, 2H), 7.39-7.31 (m, 2H), 7.20-7.11 (m, 1H), 5.12 (m, 1H), 1.67 (dd, J = 24.9, 6.8 Hz, 3H) | null | [('s', [], '1H', 8.02, 8.02), ('m', [], '2H', 7.6, 7.54), ('m', [], '2H', 7.39, 7.31), ('m', [], '1H', 7.2, 7.11), ('m', [], '1H', 5.12, 5.12), ('dd', ['24.9Hz', '6.8Hz'], '3H', 1.67, 1.67)] | 10 | 6 | 10 |
10.1021_jacs.4c01506 | C[C@H](F)C(=O)Nc1ccccc1 | 80 | 80 | [0.15105939 0.23164063 0.2560001 0.27382814] | [0.14802163 0.31621097 0.84725811 0.38535158] | 19F NMR | 377 MHz | CDCl3 | -179.85--180.20 (m) | null | [([-179.85, -180.2], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | C[C@H](F)C(=O)Nc1ccccc1 | 80 | 80 | [0.15105939 0.23164063 0.2560001 0.27382814] | [0.14802163 0.31621097 0.84725811 0.38535158] | 13C NMR | 101 MHz | CDCl3 | 168.75 (d, J = 17.7 Hz), 136.82, 129.23, 125.06, 120.10, 89.03 (d, J = 184.1 Hz), 18.54 (d, J = 21.8 Hz) | null | [(168.75, 'd', 17.7), (136.82, None, None), (129.23, None, None), (125.06, None, None), (120.1, None, None), (89.03, 'd', 184.1), (18.54, 'd', 21.8)] | 9 | 7 | 7 |
10.1021_jacs.4c01506 | CC(C)(C)c1ccc(NC(=O)[C@@H](C)F)cc1 | 81 | 81 | [0.15133554 0.49843751 0.28582536 0.54375003] | [0.14857395 0.58476565 0.84781045 0.65429688] | 1H NMR | 400 MHz | CDCl3 | 7.98 (s, 1H), 7.53-7.45 (m, 2H), 7.41-7.33 (m, 2H), 5.28-4.86 (m, 1H), 1.67 (dd, J = 24.9, 6.8 Hz, 3H), 1.31 (s, 9H) | null | [('s', [], '1H', 7.98, 7.98), ('m', [], '2H', 7.53, 7.45), ('m', [], '2H', 7.41, 7.33), ('m', [], '1H', 5.28, 4.86), ('dd', ['24.9Hz', '6.8Hz'], '3H', 1.67, 1.67), ('s', [], '9H', 1.31, 1.31)] | 18 | 6 | 18 |
10.1021_jacs.4c01506 | CC(C)(C)c1ccc(NC(=O)[C@@H](C)F)cc1 | 81 | 81 | [0.15133554 0.49843751 0.28582536 0.54375003] | [0.14857395 0.58476565 0.84781045 0.65429688] | 19F NMR | 377 MHz | CDCl3 | -179.84--180.19 (m) | null | [([-179.84, -180.19], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)c1ccc(NC(=O)[C@@H](C)F)cc1 | 81 | 81 | [0.15133554 0.49843751 0.28582536 0.54375003] | [0.14857395 0.58476565 0.84781045 0.65429688] | 13C NMR | 101 MHz | CDCl3 | 168.66 (d, J = 17.7 Hz), 148.09, 134.18, 126.04, 119.92, 89.04 (d, J = 184.4 Hz), 34.53, 31.45, 18.58 (d, J = 21.6 Hz) | null | [(168.66, 'd', 17.7), (148.09, None, None), (134.18, None, None), (126.04, None, None), (119.92, None, None), (89.04, 'd', 184.4), (34.53, None, None), (31.45, None, None), (18.58, 'd', 21.6)] | 13 | 9 | 9 |
10.1021_jacs.4c01506 | C[C@H](F)C(=O)Nc1ccc(F)cc1 | 84 | 84 | [0.15050707 0.11777344 0.2745028 0.16425782] | [0.14857395 0.2046875 0.84781045 0.27421876] | 1H NMR | 400 MHz | CDCl3 | 8.01 (s, 1H), 7.58-7.48 (m, 2H), 7.09-6.98 (m, 2H), 5.38-4.80 (m, 1H), 1.66 (dd, J = 24.9, 6.8 Hz, 3H) | null | [('s', [], '1H', 8.01, 8.01), ('m', [], '2H', 7.58, 7.48), ('m', [], '2H', 7.09, 6.98), ('m', [], '1H', 5.38, 4.8), ('dd', ['24.9Hz', '6.8Hz'], '3H', 1.66, 1.66)] | 9 | 5 | 9 |
10.1021_jacs.4c01506 | C[C@H](F)C(=O)Nc1ccc(F)cc1 | 84 | 84 | [0.15050707 0.11777344 0.2745028 0.16425782] | [0.14857395 0.2046875 0.84781045 0.27421876] | 19F NMR | 377 MHz | CDCl3 | -117.08--117.15 (m),-180.13--180.48 (m), 13 | null | [([-117.08, -117.15], 'm', None), ([-180.13, -180.48], 'm', None)] | 2 | 2 | 2 |
10.1021_jacs.4c01506 | C[C@H](F)C(=O)Nc1ccc(Cl)cc1 | 85 | 85 | [0.15133554 0.35820315 0.28113062 0.40546876] | [0.14857395 0.44531254 0.84781045 0.51562504] | 1H NMR | 400 MHz | CDCl3 | 8.04 (s, 1H), 7.56-7.48 (m, 2H), 7.34-7.26 (m, 2H), 5.27-4.86 (m, 1H), 1.66 (dd, J = 24.9, 6.8 Hz, 3H) | null | [('s', [], '1H', 8.04, 8.04), ('m', [], '2H', 7.56, 7.48), ('m', [], '2H', 7.34, 7.26), ('m', [], '1H', 5.27, 4.86), ('dd', ['24.9Hz', '6.8Hz'], '3H', 1.66, 1.66)] | 9 | 5 | 9 |
10.1021_jacs.4c01506 | C[C@H](F)C(=O)Nc1ccc(Cl)cc1 | 85 | 85 | [0.15133554 0.35820315 0.28113062 0.40546876] | [0.14857395 0.44531254 0.84781045 0.51562504] | 19F NMR | 377 MHz | CDCl3 | -180.07--180.41 (m) | null | [([-180.07, -180.41], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | C[C@H](F)C(=O)Nc1ccc(Cl)cc1 | 85 | 85 | [0.15133554 0.35820315 0.28113062 0.40546876] | [0.14857395 0.44531254 0.84781045 0.51562504] | 13C NMR | 101 MHz | CDCl3 | 168.81 (d, J = 18.1 Hz), 135.40, 130.06, 129.20, 121.37, 88.94 (d, J = 184.6 Hz), 18.44 (d, J = 21.4 Hz) | null | [(168.81, 'd', 18.1), (135.4, None, None), (130.06, None, None), (129.2, None, None), (121.37, None, None), (88.94, 'd', 184.6), (18.44, 'd', 21.4)] | 9 | 7 | 7 |
10.1021_jacs.4c01506 | CCc1cccc(NC(=O)[C@H](C)F)c1 | 86 | 86 | [0.15078323 0.62968753 0.28223527 0.67187507] | [0.14857395 0.71406254 0.84836274 0.78359376] | 1H NMR | 400 MHz | CDCl3 | 7.98 (s, 1H), 7.46-7.34 (m, 2H), 7.24 (t, J = 7.8 Hz, 1H), 6.98 (d, J = 7.6 Hz, 1H), 5.27-4.98 (m, 1H), 2.63 (q, J = 7.6 Hz, 2H), 1.65 (dd, J = 24.9, 6.9 Hz, 3H), 1.22 (t, J = 7.6 Hz, 3H) | null | [('s', [], '1H', 7.98, 7.98), ('m', [], '2H', 7.46, 7.34), ('t', ['7.8Hz'], '1H', 7.24, 7.24), ('d', ['7.6Hz'], '1H', 6.98, 6.98), ('m', [], '1H', 5.27, 4.98), ('q', ['7.6Hz'], '2H', 2.63, 2.63), ('dd', ['24.9Hz', '6.9Hz'], '3H', 1.65, 1.65), ('t', ['7.6Hz'], '3H', 1.22, 1.22)] | 14 | 9 | 14 |
10.1021_jacs.4c01506 | CCc1cccc(NC(=O)[C@H](C)F)c1 | 86 | 86 | [0.15078323 0.62968753 0.28223527 0.67187507] | [0.14857395 0.71406254 0.84836274 0.78359376] | 19F NMR | 377 MHz | CDCl3 | -179.77--180.12 (m) | null | [([-179.77, -180.12], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)c1cccc(NC(=O)[C@H](C)F)c1 | 88 | 88 | [0.15078323 0.09282227 0.28030216 0.13496094] | [0.14802163 0.17724611 0.84836274 0.24609377] | 1H NMR | 400 MHz | CDCl3 | 8.04-7.99 (m, 1H), 7.55 (t, J = 2.0 Hz, 1H), 7.51-7.42 (m, 1H), 7.29 (t, J = 7.9 Hz, 1H), 7.23-7.16 (m, 1H), 5.27-4.99 (m, 1H), 1.68 (dd, J = 24.9, 6.8 Hz, 3H), 1.33 (s, 9H) | null | [('m', [], '1H', 8.04, 7.99), ('t', ['2.0Hz'], '1H', 7.55, 7.55), ('m', [], '1H', 7.51, 7.42), ('t', ['7.9Hz'], '1H', 7.29, 7.29), ('m', [], '1H', 7.23, 7.16), ('m', [], '1H', 5.27, 4.99), ('dd', ['24.9Hz', '6.8Hz'], '3H', 1.68, 1.68), ('s', [], '9H', 1.33, 1.33)] | 18 | 8 | 18 |
10.1021_jacs.4c01506 | CC(C)(C)c1cccc(NC(=O)[C@H](C)F)c1 | 88 | 88 | [0.15078323 0.09282227 0.28030216 0.13496094] | [0.14802163 0.17724611 0.84836274 0.24609377] | 19F NMR | 377 MHz | CDCl3 | -179.72--180.06 (m) | null | [([-179.72, -180.06], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)c1cccc(NC(=O)[C@H](C)F)c1 | 88 | 88 | [0.15078323 0.09282227 0.28030216 0.13496094] | [0.14802163 0.17724611 0.84836274 0.24609377] | 13C NMR | 101 MHz | CDCl3 | 168.69 (d, J = 17.8 Hz), 152.48, 136.57, 128.85, 122.12, 117.38, 117.27, 89.02 (d, J = 184.6 Hz), 34.86, 31.35, 18.52 (d, J = 21.5 Hz) | null | [(168.69, 'd', 17.8), (152.48, None, None), (136.57, None, None), (128.85, None, None), (122.12, None, None), (117.38, None, None), (117.27, None, None), (89.02, 'd', 184.6), (34.86, None, None), (31.35, None, None), (18.52, 'd', 21.5)] | 13 | 11 | 11 |
10.1021_jacs.4c01506 | CC(C)c1cccc(NC(=O)[C@H](C)F)c1 | 89 | 89 | [0.15078323 0.36171876 0.28416839 0.40312503] | [0.14857395 0.44531254 0.84781045 0.51562504] | 1H NMR | 400 MHz | CDCl3 | 7.99 (s, 1H), 7.46-7.38 (m, 2H), 7.27 (t, J = 7.8 Hz, 1H), 7.03 (dt, J = 7.6, 1.4 Hz, 1H), 5.30-4.86 (m, 1H), 2.98-2.83 (m, 1H), 1.67 (dd, J = 24.9, 6.9 Hz, 3H), 1.25 (d, J = 6.9 Hz, 6H) | null | [('s', [], '1H', 7.99, 7.99), ('m', [], '2H', 7.46, 7.38), ('t', ['7.8Hz'], '1H', 7.27, 7.27), ('dt', ['7.6Hz', '1.4Hz'], '1H', 7.03, 7.03), ('m', [], '1H', 5.3, 4.86), ('m', [], '1H', 2.98, 2.83), ('dd', ['24.9Hz', '6.9Hz'], '3H', 1.67, 1.67), ('d', ['6.9Hz'], '6H', 1.25, 1.25)] | 16 | 9 | 16 |
10.1021_jacs.4c01506 | CC(C)c1cccc(NC(=O)[C@H](C)F)c1 | 89 | 89 | [0.15078323 0.36171876 0.28416839 0.40312503] | [0.14857395 0.44531254 0.84781045 0.51562504] | 19F NMR | 377 MHz | CDCl3 | -179.75--180.10 (m) | null | [([-179.75, -180.1], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)c1cccc(NC(=O)[C@H](C)F)c1 | 89 | 89 | [0.15078323 0.36171876 0.28416839 0.40312503] | [0.14857395 0.44531254 0.84781045 0.51562504] | 13C NMR | 101 MHz | CDCl3 | 168.69 (d, J = 17.9 Hz), 150.25, 136.80, 129.14, 123.22, 118.23, 117.62, 89.04 (d, J = 184.6 Hz), 34.24, 24.00, 18.55 (d, J = 21.6 Hz) | null | [(168.69, 'd', 17.9), (150.25, None, None), (136.8, None, None), (129.14, None, None), (123.22, None, None), (118.23, None, None), (117.62, None, None), (89.04, 'd', 184.6), (34.24, None, None), (24.0, None, None), (18.55, 'd', 21.6)] | 12 | 11 | 11 |
10.1021_jacs.4c01506 | COc1cccc(NC(=O)[C@@H](C)F)c1 | 90 | 90 | [0.15078323 0.62968753 0.29052007 0.67187507] | [0.14857395 0.71406254 0.84836274 0.78359376] | 1H NMR | 400 MHz | CDCl3 | 8.03 (s, 1H), 7.33 (t, J = 2.3 Hz, 1H), 7.23 (t, J = 8.2 Hz, 1H), 7.07-7.01 (m, 1H), 6.74-6.67 (m, 1H), 5.21-4.87 (m, 1H), 3.80 (s, 3H), 1.66 (dd, J = 24.9, 6.8 Hz, 3H) | null | [('s', [], '1H', 8.03, 8.03), ('t', ['2.3Hz'], '1H', 7.33, 7.33), ('t', ['8.2Hz'], '1H', 7.23, 7.23), ('m', [], '1H', 7.07, 7.01), ('m', [], '1H', 6.74, 6.67), ('m', [], '1H', 5.21, 4.87), ('s', [], '3H', 3.8, 3.8), ('dd', ['24.9Hz', '6.8Hz'], '3H', 1.66, 1.66)] | 12 | 8 | 12 |
10.1021_jacs.4c01506 | COc1cccc(NC(=O)[C@@H](C)F)c1 | 90 | 90 | [0.15078323 0.62968753 0.29052007 0.67187507] | [0.14857395 0.71406254 0.84836274 0.78359376] | 19F NMR | 377 MHz | CDCl3 | -179.88--180.22 (m) | null | [([-179.88, -180.22], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | COc1cccc(NC(=O)[C@@H](C)F)c1 | 90 | 90 | [0.15078323 0.62968753 0.29052007 0.67187507] | [0.14857395 0.71406254 0.84836274 0.78359376] | 13C NMR | 101 MHz | CDCl3 | 168.75 (d, J = 17.9 Hz), 160.29, 138.01, 129.88, 112.21, 110.91, 105.76, 88.97 (d, J = 184.6 Hz), 55.40, 18.48 (d, J = 21.3 Hz) | null | [(168.75, 'd', 17.9), (160.29, None, None), (138.01, None, None), (129.88, None, None), (112.21, None, None), (110.91, None, None), (105.76, None, None), (88.97, 'd', 184.6), (55.4, None, None), (18.48, 'd', 21.3)] | 10 | 10 | 10 |
10.1021_jacs.4c01506 | C[C@H](F)C(=O)Nc1ccc(N(C)C)cc1 | 93 | 93 | [0.15078323 0.36250001 0.29438629 0.42031251] | [0.14802163 0.46406251 0.84836274 0.53359376] | 1H NMR | 400 MHz | CDCl3 | 7.87 (s, 1H), 7.45-7.36 (m, 2H), 6.75-6.66 (m, 2H), 5.23-4.97 (m, 1H), 2.92 (s, 6H), 1.66 (dd, J = 24.9, 6.8 Hz, 3H) | null | [('s', [], '1H', 7.87, 7.87), ('m', [], '2H', 7.45, 7.36), ('m', [], '2H', 6.75, 6.66), ('m', [], '1H', 5.23, 4.97), ('s', [], '6H', 2.92, 2.92), ('dd', ['24.9Hz', '6.8Hz'], '3H', 1.66, 1.66)] | 15 | 6 | 15 |
10.1021_jacs.4c01506 | C[C@H](F)C(=O)Nc1ccc(N(C)C)cc1 | 93 | 93 | [0.15078323 0.36250001 0.29438629 0.42031251] | [0.14802163 0.46406251 0.84836274 0.53359376] | 19F NMR | 377 MHz | CDCl3 | -179.86--180.21 (m) | null | [([-179.86, -180.21], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | C[C@H](F)C(=O)Nc1ccc(N(C)C)cc1 | 93 | 93 | [0.15078323 0.36250001 0.29438629 0.42031251] | [0.14802163 0.46406251 0.84836274 0.53359376] | 13C NMR | 101 MHz | CDCl3 | 168.36 (d, J = 17.8 Hz), 148.40, 126.51, 121.85, 113.05, 89.06 (d, J = 184.2 Hz), 40.93, 18.61 (d, J = 21.4 Hz) | null | [(168.36, 'd', 17.8), (148.4, None, None), (126.51, None, None), (121.85, None, None), (113.05, None, None), (89.06, 'd', 184.2), (40.93, None, None), (18.61, 'd', 21.4)] | 11 | 8 | 8 |
10.1021_jacs.4c01506 | Cc1cc(C)cc(NC(=O)[C@@H](C)F)c1 | 96 | 96 | [0.15050707 0.09404297 0.28085448 0.15185548] | [0.14857395 0.19570314 0.84725811 0.26445314] | 1H NMR | 400 MHz | CDCl3 | 7.93 (s, 1H), 7.21 (d, J = 1.5 Hz, 2H), 6.80 (s, 1H), 5.20-4.96 (m, 1H), 2.31 (s, 6H), 1.66 (dd, J = 24.9, 6.8 Hz, 3H) | null | [('s', [], '1H', 7.93, 7.93), ('d', ['1.5Hz'], '2H', 7.21, 7.21), ('s', [], '1H', 6.8, 6.8), ('m', [], '1H', 5.2, 4.96), ('s', [], '6H', 2.31, 2.31), ('dd', ['24.9Hz', '6.8Hz'], '3H', 1.66, 1.66)] | 14 | 6 | 14 |
10.1021_jacs.4c01506 | Cc1cc(C)cc(NC(=O)[C@@H](C)F)c1 | 96 | 96 | [0.15050707 0.09404297 0.28085448 0.15185548] | [0.14857395 0.19570314 0.84725811 0.26445314] | 19F NMR | 377 MHz | CDCl3 | -179.75--180.09 (m) | null | [([-179.75, -180.09], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | Cc1cc(C)cc(NC(=O)[C@@H](C)F)c1 | 96 | 96 | [0.15050707 0.09404297 0.28085448 0.15185548] | [0.14857395 0.19570314 0.84725811 0.26445314] | 13C NMR | 101 MHz | CDCl3 | 168.65 (d, J = 17.7 Hz), 138.90, 136.63, 126.72, 117.84, 88.97 (d, J = 184.6 Hz), 21.39, 18.51 (d, J = 21.4 Hz) | null | [(168.65, 'd', 17.7), (138.9, None, None), (136.63, None, None), (126.72, None, None), (117.84, None, None), (88.97, 'd', 184.6), (21.39, None, None), (18.51, 'd', 21.4)] | 11 | 8 | 8 |
10.1021_jacs.4c01506 | O(c1cc(OC)cc(NC(=O)[C@H](C)F)c1)C | 97 | 97 | [0.15078323 0.36250001 0.29079621 0.42031251] | [0.14802163 0.46406251 0.84836274 0.53281252] | 1H NMR | 400 MHz | CDCl3 | 8.01-7.95 (m, 1H), 6.80 (d, J = 2.3 Hz, 2H), 6.26 (t, J = 2.3 Hz, 1H), 5.29-4.79 (m, 1H), 3.77 (s, 6H), 1.65 (dd, J = 24.9, 6.8 Hz, 3H) | null | [('m', [], '1H', 8.01, 7.95), ('d', ['2.3Hz'], '2H', 6.8, 6.8), ('t', ['2.3Hz'], '1H', 6.26, 6.26), ('m', [], '1H', 5.29, 4.79), ('s', [], '6H', 3.77, 3.77), ('dd', ['24.9Hz', '6.8Hz'], '3H', 1.65, 1.65)] | 14 | 6 | 14 |
10.1021_jacs.4c01506 | O(c1cc(OC)cc(NC(=O)[C@H](C)F)c1)C | 97 | 97 | [0.15078323 0.36250001 0.29079621 0.42031251] | [0.14802163 0.46406251 0.84836274 0.53281252] | 19F NMR | 377 MHz | CDCl3 | -179.88--180.23 (m) | null | [([-179.88, -180.23], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | O(c1cc(OC)cc(NC(=O)[C@H](C)F)c1)C | 97 | 97 | [0.15078323 0.36250001 0.29079621 0.42031251] | [0.14802163 0.46406251 0.84836274 0.53281252] | 13C NMR | 101 MHz | CDCl3 | 168.76 (d, J = 18.0 Hz), 161.21, 138.54, 98.31, 97.44, 88.97 (d, J = 184.8 Hz), 55.50, 18.46 (d, J = 21.3 Hz) | null | [(168.76, 'd', 18.0), (161.21, None, None), (138.54, None, None), (98.31, None, None), (97.44, None, None), (88.97, 'd', 184.8), (55.5, None, None), (18.46, 'd', 21.3)] | 11 | 8 | 8 |
10.1021_jacs.4c01506 | C[C@H](F)C(=O)Nc1ccc2c(c1)OCO2 | 98 | 98 | [0.15078323 0.62968753 0.28582536 0.67265628] | [0.14857395 0.71406254 0.84836274 0.78359376] | 1H NMR | 400 MHz | CDCl3 | 7.95 (s, 1H), 7.25 (d, J = 2.2 Hz, 1H), 6.85 (dd, J = 8.4, 2.1 Hz, 1H), 6.74 (d, J = 8.3 Hz, 1H), 5.94 (s, 2H), 5.24-4.88 (m, 1H), 1.64 (dd, J = 24.9, 6.8 Hz, 3H) | null | [('s', [], '1H', 7.95, 7.95), ('d', ['2.2Hz'], '1H', 7.25, 7.25), ('dd', ['8.4Hz', '2.1Hz'], '1H', 6.85, 6.85), ('d', ['8.3Hz'], '1H', 6.74, 6.74), ('s', [], '2H', 5.94, 5.94), ('m', [], '1H', 5.24, 4.88), ('dd', ['24.9Hz', '6.8Hz'], '3H', 1.64, 1.64)] | 10 | 7 | 10 |
10.1021_jacs.4c01506 | C[C@H](F)C(=O)Nc1ccc2c(c1)OCO2 | 98 | 98 | [0.15078323 0.62968753 0.28582536 0.67265628] | [0.14857395 0.71406254 0.84836274 0.78359376] | 19F NMR | 377 MHz | CDCl3 | -180.14--180.48 (m) | null | [([-180.14, -180.48], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | C[C@H](F)C(=O)Nc1ccc2c(c1)OCO2 | 98 | 98 | [0.15078323 0.62968753 0.28582536 0.67265628] | [0.14857395 0.71406254 0.84836274 0.78359376] | 13C NMR | 101 MHz | CDCl3 | 168.57 (d, J = 18.0 Hz), 147.95, 144.79, 130.98, 113.42, 108.18, 102.86, 101.44, 88.96 (d, J = 184.4 Hz), 18.49 (d, J = 21.3 Hz) | null | [(168.57, 'd', 18.0), (147.95, None, None), (144.79, None, None), (130.98, None, None), (113.42, None, None), (108.18, None, None), (102.86, None, None), (101.44, None, None), (88.96, 'd', 184.4), (18.49, 'd', 21.3)] | 10 | 10 | 10 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](C)F)c1 | 101 | 101 | [0.15078323 0.3621094 0.28113062 0.42070315] | [0.14857395 0.46406251 0.84836274 0.53281252] | 1H NMR | 400 MHz | CDCl3 | 8.01 (d, J = 6.8 Hz, 1H), 7.44 (d, J = 1.7 Hz, 2H), 7.24 (t, J = 1.8 Hz, 1H), 5.24-4.94 (m, 1H), 1.68 (dd, J = 24.9, 6.8 Hz, 3H), 1.34 (s, 18H) | null | [('d', ['6.8Hz'], '1H', 8.01, 8.01), ('d', ['1.7Hz'], '2H', 7.44, 7.44), ('t', ['1.8Hz'], '1H', 7.24, 7.24), ('m', [], '1H', 5.24, 4.94), ('dd', ['24.9Hz', '6.8Hz'], '3H', 1.68, 1.68), ('s', [], '18H', 1.34, 1.34)] | 26 | 6 | 26 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](C)F)c1 | 101 | 101 | [0.15078323 0.3621094 0.28113062 0.42070315] | [0.14857395 0.46406251 0.84836274 0.53281252] | 19F NMR | 377 MHz | CDCl3 | -179.62--179.93 (m) | null | [([-179.62, -179.93], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](C)F)c1 | 101 | 101 | [0.15078323 0.3621094 0.28113062 0.42070315] | [0.14857395 0.46406251 0.84836274 0.53281252] | 13C NMR | 101 MHz | CDCl3 | 168.62 (d, J = 17.9 Hz), 151.95, 136.25, 119.20, 114.69, 89.07 (d, J = 184.6 Hz), 35.07, 31.49, 18.54 (d, J = 21.4 Hz) | null | [(168.62, 'd', 17.9), (151.95, None, None), (136.25, None, None), (119.2, None, None), (114.69, None, None), (89.07, 'd', 184.6), (35.07, None, None), (31.49, None, None), (18.54, 'd', 21.4)] | 17 | 9 | 9 |
10.1021_jacs.4c01506 | Cc1cc(NC(=O)[C@@H](C)F)cc(C)c1C | 102 | 102 | [0.1502309 0.63125001 0.28057831 0.68906256] | [0.14857395 0.73281251 0.84781045 0.80234381] | 1H NMR | 400 MHz | CDCl3 | 7.89 (d, J = 6.7 Hz, 1H), 7.22 (s, 2H), 5.28-4.87 (m, 1H), 2.27 (s, 6H), 2.14 (s, 3H), 1.66 (dd, J = 24.9, 6.8 Hz, 3H) | null | [('d', ['6.7Hz'], '1H', 7.89, 7.89), ('s', [], '2H', 7.22, 7.22), ('m', [], '1H', 5.28, 4.87), ('s', [], '6H', 2.27, 2.27), ('s', [], '3H', 2.14, 2.14), ('dd', ['24.9Hz', '6.8Hz'], '3H', 1.66, 1.66)] | 16 | 6 | 16 |
10.1021_jacs.4c01506 | Cc1cc(NC(=O)[C@@H](C)F)cc(C)c1C | 102 | 102 | [0.1502309 0.63125001 0.28057831 0.68906256] | [0.14857395 0.73281251 0.84781045 0.80234381] | 19F NMR | 377 MHz | CDCl3 | -179.73--180.08 (m) | null | [([-179.73, -180.08], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | O(C)C1C(OC)=C(OC)C=C(NC([C@@H](F)C)=O)C=1 | 104 | 104 | [0.1502309 0.09462891 0.29052007 0.15205079] | [0.14857395 0.19560548 0.84836274 0.26445314] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 6.7 Hz, 1H), 6.86 (s, 2H), 5.27-4.89 (m, 1H), 3.81 (s, 6H), 3.79 (s, 3H), 1.63 (dd, J = 24.8, 6.8 Hz, 3H) | null | [('d', ['6.7Hz'], '1H', 8.0, 8.0), ('s', [], '2H', 6.86, 6.86), ('m', [], '1H', 5.27, 4.89), ('s', [], '6H', 3.81, 3.81), ('s', [], '3H', 3.79, 3.79), ('dd', ['24.8Hz', '6.8Hz'], '3H', 1.63, 1.63)] | 16 | 6 | 16 |
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