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.1c02321 | C#CCCCc1c(C)ccc(OC)c1O | 21 | 21 | [0.15050707 0.71875007 0.31841219 0.78125007] | [0.14691699 0.68203126 0.84836274 0.88281257] | 1H NMR | 400 MHz | CDCl3 | 6.65 (s, 2H), 5.71 (s, 1H), 3.86 (s, 3H), 2.77 (dd, J = 8.8, 6.9 Hz, 2H), 2.31-2.25 (m, 5H), 2.00 (t, J = 2.6 Hz, 1H), 1.78 (dd, J = 15.2, 7.5 Hz, 2H) | null | [('s', [], '2H', 6.65, 6.65), ('s', [], '1H', 5.71, 5.71), ('s', [], '3H', 3.86, 3.86), ('dd', ['8.8Hz', '6.9Hz'], '2H', 2.77, 2.77), ('m', [], '5H', 2.31, 2.25), ('t', ['2.6Hz'], '1H', 2.0, 2.0), ('dd', ['15.2Hz', '7.5Hz'], '2H', 1.78, 1.78)] | 16 | 9 | 16 |
10.1021_acs.orglett.1c02321 | C#CCCCc1c(C)ccc(OC)c1O | 21 | 21 | [0.15050707 0.71875007 0.31841219 0.78125007] | [0.14691699 0.68203126 0.84836274 0.88281257] | 13C NMR | 100 MHz | CDCl3 | 144.6, 143.7, 129.7, 126.2, 120.6, 108.1, 84.9, 68.4, 56.1, 28.0, 25.8, 19.0, 18.7 | null | [(144.6, None, None), (143.7, None, None), (129.7, None, None), (126.2, None, None), (120.6, None, None), (108.1, None, None), (84.9, None, None), (68.4, None, None), (56.1, None, None), (28.0, None, None), (25.8, None, None), (19.0, None, None), (18.7, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.1c02321 | C#CCCCc1c(-c2ccccc2)ccc(OC)c1O | 22 | 22 | [0.15105939 0.1864258 0.31841219 0.2496094 ] | [0.14857395 0.09829102 0.22976492 0.11035157] | 1H NMR | 400 MHz | CDCl3 | 7.42 (t, J = 7.1 Hz, 2H), 7.37 (d, J = 7.1 Hz, 1H), 7.35-7.31 (m, 2H), 6.80 (q, J = 8.3 Hz, 2H), 5.93-5.84 (m, 1H), 3.94 (s, 3H), 2.75 (dd, J = 10.6, 5.0 Hz, 2H), 2.13 (dd, J = 9.6, 4.9 Hz, 2H), 1.89 (d, J = 2.5 Hz, 1H), 1.84-1.74 (m, 2H) | null | [('t', ['7.1Hz'], '2H', 7.42, 7.42), ('d', ['7.1Hz'], '1H', 7.37, 7.37), ('m', [], '2H', 7.35, 7.31), ('q', ['8.3Hz'], '2H', 6.8, 6.8), ('m', [], '1H', 5.93, 5.84), ('s', [], '3H', 3.94, 3.94), ('dd', ['10.6Hz', '5.0Hz'], '2H', 2.75, 2.75), ('dd', ['9.6Hz', '4.9Hz'], '2H', 2.13, 2.13), ('d', ['2.5Hz'], '1H', 1.89, 1.89... | 18 | 11 | 18 |
10.1021_acs.orglett.1c02321 | C#CCCCc1c(-c2ccccc2)ccc(OC)c1O | 22 | 22 | [0.15105939 0.1864258 0.31841219 0.2496094 ] | [0.14857395 0.09829102 0.22976492 0.11035157] | 13C NMR | 100 MHz | CDCl3 | 145.6, 143.8, 141.7, 136.2, 129.6(2C), 128.1(2C), 126.7, 125.7, 121.0, 108.0, 84.6, 68.2, 56.1, 28.6, 26.6, 18.6 | null | [(145.6, None, None), (143.8, None, None), (141.7, None, None), (136.2, None, None), (129.6, None, None), (128.1, None, None), (126.7, None, None), (125.7, None, None), (121.0, None, None), (108.0, None, None), (84.6, None, None), (68.2, None, None), (56.1, None, None), (28.6, None, None), (26.6, None, None), (18.6, No... | 18 | 16 | 16 |
10.1021_acs.orglett.1c02321 | C#CCCC(C)c1cccc(OC)c1O | 23 | 23 | [0.15078323 0.13535157 0.28002599 0.19941407] | [0.14360308 0.09765626 0.84836274 0.33437501] | 1H NMR | 400 MHz | CDCl3 | 6.85-6.77 (m, 2H), 6.74 (dd, J = 7.6, 1.6 Hz, 1H), 5.77 (s, 1H), 3.89 (s, 3H), 3.35-3.23 (m, 1H), 2.16-2.10 (m, 2H), 2.00-1.89 (m, 2H), 1.84 (td, J = 14.0, 7.7 Hz, 1H), 1.27 (d, J = 7.0 Hz, 3H) | null | [('m', [], '2H', 6.85, 6.77), ('dd', ['7.6Hz', '1.6Hz'], '1H', 6.74, 6.74), ('s', [], '1H', 5.77, 5.77), ('s', [], '3H', 3.89, 3.89), ('m', [], '1H', 3.35, 3.23), ('m', [], '2H', 2.16, 2.1), ('m', [], '2H', 2.0, 1.89), ('td', ['14.0Hz', '7.7Hz'], '1H', 1.84, 1.84), ('d', ['7.0Hz'], '3H', 1.27, 1.27)] | 16 | 10 | 16 |
10.1021_acs.orglett.1c02321 | C#CCCC(C)c1cccc(OC)c1O | 23 | 23 | [0.15078323 0.13535157 0.28002599 0.19941407] | [0.14360308 0.09765626 0.84836274 0.33437501] | 13C NMR | 100 MHz | CDCl3 | 146.4, 143.3, 131.8, 119.6, 119.5, 108.3, 85.0, 68.1, 56.0, 35.7, 32.2, 20.5, 16.8 | null | [(146.4, None, None), (143.3, None, None), (131.8, None, None), (119.6, None, None), (119.5, None, None), (108.3, None, None), (85.0, None, None), (68.1, None, None), (56.0, None, None), (35.7, None, None), (32.2, None, None), (20.5, None, None), (16.8, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.1c02321 | C#CCC(C)Cc1cccc(OC)c1O | 23 | 23 | [0.15133554 0.40859376 0.31592676 0.47265629] | [0.14581235 0.37011722 0.84836274 0.60859379] | 1H NMR | 400 MHz | CDCl3 | 6.81-6.73 (m, 3H), 5.77 (s, 1H), 3.89 (s, 3H), 2.73 (dd, J = 13.3, 6.8 Hz, 1H), 2.62 (dd, J = 13.3, 6.6 Hz, 1H), 2.25 (qd, J = 7.6, 2.6 Hz, 1H), 2.17-2.07 (m, 2H), 2.03 (d, J = 2.4 Hz, 1H), 1.07 (d, J = 6.4 Hz, 3H) | null | [('m', [], '3H', 6.81, 6.73), ('s', [], '1H', 5.77, 5.77), ('s', [], '3H', 3.89, 3.89), ('dd', ['13.3Hz', '6.8Hz'], '1H', 2.73, 2.73), ('dd', ['13.3Hz', '6.6Hz'], '1H', 2.62, 2.62), ('qd', ['7.6Hz', '2.6Hz'], '1H', 2.25, 2.25), ('m', [], '2H', 2.17, 2.07), ('d', ['2.4Hz'], '1H', 2.03, 2.03), ('d', ['6.4Hz'], '3H', 1.07... | 16 | 10 | 16 |
10.1021_acs.orglett.1c02321 | C#CCC(C)Cc1cccc(OC)c1O | 23 | 23 | [0.15133554 0.40859376 0.31592676 0.47265629] | [0.14581235 0.37011722 0.84836274 0.60859379] | 13C NMR | 100 MHz | CDCl3 | 146.4, 143.8, 126.5, 123.4, 119.1, 108.6, 83.5, 69.5, 56.0, 36.2, 32.9, 25.3, 19.4 | null | [(146.4, None, None), (143.8, None, None), (126.5, None, None), (123.4, None, None), (119.1, None, None), (108.6, None, None), (83.5, None, None), (69.5, None, None), (56.0, None, None), (36.2, None, None), (32.9, None, None), (25.3, None, None), (19.4, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.1c02321 | C#CCC(=C)Cc1cccc(OC)c1O | 23 | 23 | [0.15105939 0.68359382 0.30129029 0.74765631] | [0.14581235 0.64414068 0.84836274 0.84531256] | 1H NMR | 400 MHz | CDCl3 | 6.82-6.75 (m, 3H), 5.76 (s, 1H), 5.23 (s, 1H), 4.93 (d, J = 1.0 Hz, 1H), 3.89 (s, 3H), 3.47 (s, 2H), 2.96 (s, 2H), 2.17 (t, J = 2.6 Hz, 1H) | null | [('m', [], '3H', 6.82, 6.75), ('s', [], '1H', 5.76, 5.76), ('s', [], '1H', 5.23, 5.23), ('d', ['1.0Hz'], '1H', 4.93, 4.93), ('s', [], '3H', 3.89, 3.89), ('s', [], '2H', 3.47, 3.47), ('s', [], '2H', 2.96, 2.96), ('t', ['2.6Hz'], '1H', 2.17, 2.17)] | 14 | 9 | 14 |
10.1021_acs.orglett.1c02321 | C#CCC(=C)Cc1cccc(OC)c1O | 23 | 23 | [0.15105939 0.68359382 0.30129029 0.74765631] | [0.14581235 0.64414068 0.84836274 0.84531256] | 13C NMR | 100 MHz | CDCl3 | 146.5, 143.8, 142.6, 124.8, 122.8, 119.5, 112.5, 108.9, 81.6, 71.0, 56.1, 35.7, 25.4 | null | [(146.5, None, None), (143.8, None, None), (142.6, None, None), (124.8, None, None), (122.8, None, None), (119.5, None, None), (112.5, None, None), (108.9, None, None), (81.6, None, None), (71.0, None, None), (56.1, None, None), (35.7, None, None), (25.4, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.1c02321 | O(C)c1cccc(CCCC#CC)c1O | 24 | 24 | [0.15050707 0.13554689 0.27754056 0.22109376] | [0.14581235 0.09804688 0.84836274 0.29843752] | 1H NMR | 400 MHz | CDCl3 | 6.80-6.70 (m, 3H), 5.67 (s, 1H), 3.88 (s, 3H), 2.76-2.70 (m, 2H), 2.16 (ddt, J = 9.5, 4.9, 2.5 Hz, 2H), 1.85-1.75 (m, 5H) | null | [('m', [], '3H', 6.8, 6.7), ('s', [], '1H', 5.67, 5.67), ('s', [], '3H', 3.88, 3.88), ('m', [], '2H', 2.76, 2.7), ('ddt', ['9.5Hz', '4.9Hz', '2.5Hz'], '2H', 2.16, 2.16), ('m', [], '5H', 1.85, 1.75)] | 16 | 9 | 16 |
10.1021_acs.orglett.1c02321 | O(C)c1cccc(CCCC#CC)c1O | 24 | 24 | [0.15050707 0.13554689 0.27754056 0.22109376] | [0.14581235 0.09804688 0.84836274 0.29843752] | 13C NMR | 100 MHz | CDCl3 | 146.5, 143.7, 127.8, 122.6, 119.3, 108.6, 79.3, 75.8, 56.1, 29.1, 29.0, 18.6, 3.7 | null | [(146.5, None, None), (143.7, None, None), (127.8, None, None), (122.6, None, None), (119.3, None, None), (108.6, None, None), (79.3, None, None), (75.8, None, None), (56.1, None, None), (29.1, None, None), (29.0, None, None), (18.6, None, None), (3.7, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.1c02321 | COc1cccc(CCCC#Cc2ccccc2)c1O | 24 | 24 | [0.15078323 0.37226563 0.27698822 0.45664065] | [0.14691699 0.33359377 0.84725811 0.57265626] | 1H NMR | 400 MHz | CDCl3 | 7.62 (dd, J = 7.6, 1.8 Hz, 2H), 7.42 (q, J = 5.1 Hz, 3H), 6.96 (q, J = 7.6 Hz, 2H), 6.85 (dd, J = 7.3, 2.1 Hz, 1H), 6.03 (s, 1H), 3.92 (s, 3H), 3.03 (t, J = 7.5 Hz, 2H), 2.62 (t, J = 7.2 Hz, 2H), 2.10-2.20 (m, 2H) | null | [('dd', ['7.6Hz', '1.8Hz'], '2H', 7.62, 7.62), ('q', ['5.1Hz'], '3H', 7.42, 7.42), ('q', ['7.6Hz'], '2H', 6.96, 6.96), ('dd', ['7.3Hz', '2.1Hz'], '1H', 6.85, 6.85), ('s', [], '1H', 6.03, 6.03), ('s', [], '3H', 3.92, 3.92), ('t', ['7.5Hz'], '2H', 3.03, 3.03), ('t', ['7.2Hz'], '2H', 2.62, 2.62), ('m', [], '2H', 2.2, 2.1)... | 18 | 11 | 18 |
10.1021_acs.orglett.1c02321 | COc1cccc(CCCC#Cc2ccccc2)c1O | 24 | 24 | [0.15078323 0.37226563 0.27698822 0.45664065] | [0.14691699 0.33359377 0.84725811 0.57265626] | 13C NMR | 100 MHz | CDCl3 | 146.3, 143.6, 131.5(2C), 128.2(2C), 127.5, 127.4, 124.1, 122.5, 119.3, 108.5, 90.3, 81.0, 55.8, 29.0, 28.7, 19.1 | null | [(146.3, None, None), (143.6, None, None), (131.5, None, None), (128.2, None, None), (127.5, None, None), (127.4, None, None), (124.1, None, None), (122.5, None, None), (119.3, None, None), (108.5, None, None), (90.3, None, None), (81.0, None, None), (55.8, None, None), (29.0, None, None), (28.7, None, None), (19.1, No... | 18 | 16 | 16 |
10.1021_acs.orglett.1c02321 | COc1cccc(CCCC#C[Si](C)(C)C)c1O | 24 | 24 | [0.15603027 0.64609381 0.28361607 0.73046882] | [0.1474693 0.60664067 0.84891508 0.84296879] | 1H NMR | 400 MHz | CDCl3 | 6.75 (dt, J = 6.8, 4.9 Hz, 3H), 5.70 (s, 1H), 3.88 (s, 3H), 2.75 (t, J = 7.5 Hz, 2H), 2.26 (t, J = 7.3 Hz, 2H), 1.87 (dd, J = 14.9, 7.4 Hz, 2H), 0.17 (s, 9H) | null | [('dt', ['6.8Hz', '4.9Hz'], '3H', 6.75, 6.75), ('s', [], '1H', 5.7, 5.7), ('s', [], '3H', 3.88, 3.88), ('t', ['7.5Hz'], '2H', 2.75, 2.75), ('t', ['7.3Hz'], '2H', 2.26, 2.26), ('dd', ['14.9Hz', '7.4Hz'], '2H', 1.87, 1.87), ('s', [], '9H', 0.17, 0.17)] | 22 | 9 | 22 |
10.1021_acs.orglett.1c02321 | COc1cccc(CCCC#C[Si](C)(C)C)c1O | 24 | 24 | [0.15603027 0.64609381 0.28361607 0.73046882] | [0.1474693 0.60664067 0.84891508 0.84296879] | 13C NMR | 100 MHz | CDCl3 | 146.4, 143.7, 127.5, 122.6, 119.3, 108.6, 107.7, 84.8, 56.1, 29.0, 28.7, 19.7, 0.3(3C) | null | [(146.4, None, None), (143.7, None, None), (127.5, None, None), (122.6, None, None), (119.3, None, None), (108.6, None, None), (107.7, None, None), (84.8, None, None), (56.1, None, None), (29.0, None, None), (28.7, None, None), (19.7, None, None), (0.3, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.1c02321 | C#CCCCc1cc(Cl)cc(OC)c1O | 25 | 25 | [0.14940243 0.40937501 0.27698822 0.49687503] | [0.1474693 0.37187503 0.84891508 0.60781255] | 1H NMR | 400 MHz | CDCl3 | 6.75 (d, J = 2.1 Hz, 1H), 6.71 (d, J = 2.2 Hz, 1H), 5.64 (s, 1H), 3.85 (s, 3H), 2.74-2.68 (m, 2H), 2.21 (td, J = 7.1, 2.6 Hz, 2H), 2.00 (t, J = 2.6 Hz, 1H), 1.87-1.79 (m, 2H) | null | [('d', ['2.1Hz'], '1H', 6.75, 6.75), ('d', ['2.2Hz'], '1H', 6.71, 6.71), ('s', [], '1H', 5.64, 5.64), ('s', [], '3H', 3.85, 3.85), ('m', [], '2H', 2.74, 2.68), ('td', ['7.1Hz', '2.6Hz'], '2H', 2.21, 2.21), ('t', ['2.6Hz'], '1H', 2.0, 2.0), ('m', [], '2H', 1.87, 1.79)] | 13 | 8 | 13 |
10.1021_acs.orglett.1c02321 | C#CCCCc1cc(Cl)cc(OC)c1O | 25 | 25 | [0.14940243 0.40937501 0.27698822 0.49687503] | [0.1474693 0.37187503 0.84891508 0.60781255] | 13C NMR | 100 MHz | CDCl3 | 146.8, 142.3, 128.4, 124.0, 122.1, 109.3, 84.4, 68.8, 56.3, 28.7, 28.2, 18.1 | null | [(146.8, None, None), (142.3, None, None), (128.4, None, None), (124.0, None, None), (122.1, None, None), (109.3, None, None), (84.4, None, None), (68.8, None, None), (56.3, None, None), (28.7, None, None), (28.2, None, None), (18.1, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.1c02321 | C#CCCCc1cc(Br)cc(OC)c1O | 25 | 25 | [0.15078323 0.68203126 0.27781671 0.76953132] | [0.1474693 0.64531253 0.84946742 0.88125001] | 1H NMR | 400 MHz | CDCl3 | 6.90 (d, J = 1.8 Hz, 1H), 6.84 (d, J = 2.0 Hz, 1H), 5.68 (s, 1H), 3.84 (s, 3H), 2.74-2.67 (m, 2H), 2.21 (td, J = 7.1, 2.5 Hz, 2H), 2.00 (t, J = 2.5 Hz, 1H), 1.87-1.78 (m, 2H) | null | [('d', ['1.8Hz'], '1H', 6.9, 6.9), ('d', ['2.0Hz'], '1H', 6.84, 6.84), ('s', [], '1H', 5.68, 5.68), ('s', [], '3H', 3.84, 3.84), ('m', [], '2H', 2.74, 2.67), ('td', ['7.1Hz', '2.5Hz'], '2H', 2.21, 2.21), ('t', ['2.5Hz'], '1H', 2.0, 2.0), ('m', [], '2H', 1.87, 1.78)] | 13 | 8 | 13 |
10.1021_acs.orglett.1c02321 | C#CCCCc1cc(Br)cc(OC)c1O | 25 | 25 | [0.15078323 0.68203126 0.27781671 0.76953132] | [0.1474693 0.64531253 0.84946742 0.88125001] | 13C NMR | 100 MHz | CDCl3 | 146.9, 142.8, 129.0, 125.1, 112.0, 111.0, 84.3, 68.8, 56.3, 28.6, 28.2, 18.1 | null | [(146.9, None, None), (142.8, None, None), (129.0, None, None), (125.1, None, None), (112.0, None, None), (111.0, None, None), (84.3, None, None), (68.8, None, None), (56.3, None, None), (28.6, None, None), (28.2, None, None), (18.1, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.1c02321 | C#CCCCc1cc(C(=O)OC)cc(OC)c1O | 26 | 26 | [0.1557541 0.13789063 0.28361607 0.22285157] | [0.14802163 0.09648438 0.84836274 0.33476565] | 1H NMR | 400 MHz | CDCl3 | 7.53 (d, J = 1.5 Hz, 1H), 7.42 (d, J = 1.7 Hz, 1H), 6.10 (s, 1H), 3.93 (s, 3H), 3.88 (s, 3H), 2.79-2.74 (m, 2H), 2.22 (td, J = 7.1, 2.6 Hz, 2H), 1.99 (t, J = 2.6 Hz, 1H), 1.85 (dd, J = 14.9, 7.4 Hz, 2H) | null | [('d', ['1.5Hz'], '1H', 7.53, 7.53), ('d', ['1.7Hz'], '1H', 7.42, 7.42), ('s', [], '1H', 6.1, 6.1), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 3.88, 3.88), ('m', [], '2H', 2.79, 2.74), ('td', ['7.1Hz', '2.6Hz'], '2H', 2.22, 2.22), ('t', ['2.6Hz'], '1H', 1.99, 1.99), ('dd', ['14.9Hz', '7.4Hz'], '2H', 1.85, 1.85)] | 16 | 9 | 16 |
10.1021_acs.orglett.1c02321 | C#CCCCc1cc(C(=O)OC)cc(OC)c1O | 26 | 26 | [0.1557541 0.13789063 0.28361607 0.22285157] | [0.14802163 0.09648438 0.84836274 0.33476565] | 13C NMR | 100 MHz | CDCl3 | 167.2, 148.1, 146.0, 127.1, 125.0, 121.4, 109.7, 84.4, 68.7, 56.3, 52.1, 28.9, 28.3, 18.3 | null | [(167.2, None, None), (148.1, None, None), (146.0, None, None), (127.1, None, None), (125.0, None, None), (121.4, None, None), (109.7, None, None), (84.4, None, None), (68.7, None, None), (56.3, None, None), (52.1, None, None), (28.9, None, None), (28.3, None, None), (18.3, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.1c02321 | C#CCCCc1c(Br)ccc(OC)c1O | 26 | 26 | [0.15603027 0.41171877 0.32393538 0.47890626] | [0.14857395 0.3699219 0.84836274 0.60781255] | 1H NMR | 400 MHz | CDCl3 | 7.03 (d, J = 8.7 Hz, 1H), 6.61 (d, J = 8.7 Hz, 1H), 5.83 (s, 1H), 3.86 (s, 3H), 2.93-2.85 (m, 2H), 2.28 (td, J = 7.4, 2.6 Hz, 2H), 1.98 (t, J = 2.6 Hz, 1H), 1.87-1.78 (m, 2H) | null | [('d', ['8.7Hz'], '1H', 7.03, 7.03), ('d', ['8.7Hz'], '1H', 6.61, 6.61), ('s', [], '1H', 5.83, 5.83), ('s', [], '3H', 3.86, 3.86), ('m', [], '2H', 2.93, 2.85), ('td', ['7.4Hz', '2.6Hz'], '2H', 2.28, 2.28), ('t', ['2.6Hz'], '1H', 1.98, 1.98), ('m', [], '2H', 1.87, 1.78)] | 13 | 8 | 13 |
10.1021_acs.orglett.1c02321 | C#CCCCc1c(Br)ccc(OC)c1O | 26 | 26 | [0.15603027 0.41171877 0.32393538 0.47890626] | [0.14857395 0.3699219 0.84836274 0.60781255] | 13C NMR | 100 MHz | CDCl3 | 145.7, 144.6, 127.3, 123.1, 116.5, 109.6, 84.6, 68.4, 56.2, 29.1, 27.6, 18.5 | null | [(145.7, None, None), (144.6, None, None), (127.3, None, None), (123.1, None, None), (116.5, None, None), (109.6, None, None), (84.6, None, None), (68.4, None, None), (56.2, None, None), (29.1, None, None), (27.6, None, None), (18.5, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.1c02321 | O(C)c1cccc(CCCC=C=C)c1O | 34 | 34 | [0.1502309 0.18652346 0.27781671 0.27207033] | [0.14802163 0.09814454 0.70089345 0.1131836 ] | 1H NMR | 400 MHz | CDCl3 | 6.83-6.74 (m, 3H), 5.75 (d, J = 2.1 Hz, 1H), 5.14-5.22 (m, 1H), 4.73-4.67 (m, 2H), 3.89 (s, 3H), 2.72 (t, J = 7.6 Hz, 2H), 2.15-2.07 (m, 2H), 1.78 (dd, J = 15.0, 7.6 Hz, 2H) | null | [('m', [], '3H', 6.83, 6.74), ('d', ['2.1Hz'], '1H', 5.75, 5.75), ('m', [], '1H', 5.22, 5.14), ('m', [], '2H', 4.73, 4.67), ('s', [], '3H', 3.89, 3.89), ('t', ['7.6Hz'], '2H', 2.72, 2.72), ('m', [], '2H', 2.15, 2.07), ('dd', ['15.0Hz', '7.6Hz'], '2H', 1.78, 1.78)] | 16 | 10 | 16 |
10.1021_acs.orglett.1c02321 | O(C)c1cccc(CCCC=C=C)c1O | 34 | 34 | [0.1502309 0.18652346 0.27781671 0.27207033] | [0.14802163 0.09814454 0.70089345 0.1131836 ] | 13C NMR | 100 MHz | CDCl3 | 208.7, 146.4, 143.6, 128.2, 122.5, 119.3, 108.4, 90.0, 74.8, 56.0, 29.2(2C), 28.1 | null | [(208.7, None, None), (146.4, None, None), (143.6, None, None), (128.2, None, None), (122.5, None, None), (119.3, None, None), (108.4, None, None), (90.0, None, None), (74.8, None, None), (56.0, None, None), (29.2, None, None), (28.1, None, None)] | 13 | 13 | 12 |
10.1021_acs.orglett.1c02321 | COc1cc(C)cc(CCCC=C=C)c1O | 34 | 34 | [0.15078323 0.46406251 0.27947368 0.55156253] | [0.14802163 0.42265628 0.84836274 0.65937504] | 1H NMR | 400 MHz | CDCl3 | 6.62 (s, 1H), 6.61 (s, 1H), 5.63 (s, 1H), 5.17-5.26 (m, 1H), 4.74 (dt, J = 6.6, 3.2 Hz, 2H), 3.89 (s, 3H), 2.75-2.70 (m, 2H), 2.34 (s, 3H), 2.13 (ddt, J = 10.4, 6.9, 3.4 Hz, 2H), 1.85-1.77 (m, 2H) | null | [('s', [], '1H', 6.62, 6.62), ('s', [], '1H', 6.61, 6.61), ('s', [], '1H', 5.63, 5.63), ('m', [], '1H', 5.26, 5.17), ('dt', ['6.6Hz', '3.2Hz'], '2H', 4.74, 4.74), ('s', [], '3H', 3.89, 3.89), ('m', [], '2H', 2.75, 2.7), ('s', [], '3H', 2.34, 2.34), ('ddt', ['10.4Hz', '6.9Hz', '3.4Hz'], '2H', 2.13, 2.13), ('m', [], '2H'... | 18 | 10 | 18 |
10.1021_acs.orglett.1c02321 | COc1cc(C)cc(CCCC=C=C)c1O | 34 | 34 | [0.15078323 0.46406251 0.27947368 0.55156253] | [0.14802163 0.42265628 0.84836274 0.65937504] | 13C NMR | 100 MHz | CDCl3 | 208.7, 146.1, 141.2, 128.6, 127.8, 122.8, 109.3, 90.0, 74.8, 55.9, 29.3 (2C), 28.1, 21.2 | null | [(208.7, None, None), (146.1, None, None), (141.2, None, None), (128.6, None, None), (127.8, None, None), (122.8, None, None), (109.3, None, None), (90.0, None, None), (74.8, None, None), (55.9, None, None), (29.3, None, None), (28.1, None, None), (21.2, None, None)] | 14 | 14 | 13 |
10.1021_acs.orglett.1c02321 | c1(-c2cc(CCCC=C=C)c(O)c(OC)c2)ccccc1 | 34 | 34 | [0.15354483 0.73593756 0.27947368 0.82656251] | [0.14691699 0.69609378 0.84836274 0.89609381] | 1H NMR | 400 MHz | CDCl3 | 7.59 (d, J = 8.3 Hz, 2H), 7.45 (t, J = 7.6 Hz, 2H), 7.34 (t, J = 7.3 Hz, 1H), 7.04 (s, 1H), 6.99 (s, 1H), 5.76 (s, 1H), 5.16-5.24 (m, 1H), 4.72 (dt, J = 6.5, 3.2 Hz, 2H), 3.97 (s, 3H), 2.79 (t, J = 7.6 Hz, 2H), 2.15 (ddt, J = 11.0, 7.4, 3.7 Hz, 2H), 1.80-1.89 (m, 2H) | null | [('d', ['8.3Hz'], '2H', 7.59, 7.59), ('t', ['7.6Hz'], '2H', 7.45, 7.45), ('t', ['7.3Hz'], '1H', 7.34, 7.34), ('s', [], '1H', 7.04, 7.04), ('s', [], '1H', 6.99, 6.99), ('s', [], '1H', 5.76, 5.76), ('m', [], '1H', 5.24, 5.16), ('dt', ['6.5Hz', '3.2Hz'], '2H', 4.72, 4.72), ('s', [], '3H', 3.97, 3.97), ('t', ['7.6Hz'], '2H... | 20 | 12 | 20 |
10.1021_acs.orglett.1c02321 | O(C)c1ccc(Br)c(CCCC=C=C)c1O | 37 | 37 | [0.15658258 0.30097659 0.3073658 0.38574222] | [0.1474693 0.0953125 0.84836274 0.22382813] | 1H NMR | 400 MHz | CDCl3 | 7.03 (d, J = 8.7 Hz, 1H), 6.60 (d, J = 8.7 Hz, 1H), 5.78 (s, 1H), 5.11-5.21 (m, 1H), 4.66 (dt, J = 6.5, 3.2 Hz, 2H), 3.87 (s, 3H), 2.85-2.80 (m, 2H), 2.11 (ddt, J = 10.4, 7.0, 3.4 Hz, 2H), 1.73-1.65 (m, 2H) | null | [('d', ['8.7Hz'], '1H', 7.03, 7.03), ('d', ['8.7Hz'], '1H', 6.6, 6.6), ('s', [], '1H', 5.78, 5.78), ('m', [], '1H', 5.21, 5.11), ('dt', ['6.5Hz', '3.2Hz'], '2H', 4.66, 4.66), ('s', [], '3H', 3.87, 3.87), ('m', [], '2H', 2.85, 2.8), ('ddt', ['10.4Hz', '7.0Hz', '3.4Hz'], '2H', 2.11, 2.11), ('m', [], '2H', 1.73, 1.65)] | 15 | 9 | 15 |
10.1021_acs.orglett.1c02321 | O(C)c1ccc(Br)c(CCCC=C=C)c1O | 37 | 37 | [0.15658258 0.30097659 0.3073658 0.38574222] | [0.1474693 0.0953125 0.84836274 0.22382813] | 13C NMR | 100 MHz | CDCl3 | 208.7, 145.7, 144.6, 128.2, 123.1, 116.6, 109.5, 90.1, 74.9, 56.3, 29.5, 28.4, 28.2 | null | [(208.7, None, None), (145.7, None, None), (144.6, None, None), (128.2, None, None), (123.1, None, None), (116.6, None, None), (109.5, None, None), (90.1, None, None), (74.9, None, None), (56.3, None, None), (29.5, None, None), (28.4, None, None), (28.2, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.1c02321 | COc1c(C)ccc(CCCC=C=C)c1O | 37 | 37 | [0.15409714 0.57265626 0.28278759 0.65703128] | [0.14857395 0.53359376 0.84836274 0.77109381] | 1H NMR | 400 MHz | CDCl3 | 6.82 (d, J = 7.8 Hz, 1H), 6.65 (d, J = 7.8 Hz, 1H), 5.83 (s, 1H), 5.12-5.22 (m, 1H), 4.70 (dt, J = 6.6, 3.2 Hz, 2H), 3.81 (s, 3H), 2.71-2.65 (m, 2H), 2.31 (s, 3H), 2.14-2.06 (m, 2H), 1.76 (dd, J = 15.0, 7.5 Hz, 2H) | null | [('d', ['7.8Hz'], '1H', 6.82, 6.82), ('d', ['7.8Hz'], '1H', 6.65, 6.65), ('s', [], '1H', 5.83, 5.83), ('m', [], '1H', 5.22, 5.12), ('dt', ['6.6Hz', '3.2Hz'], '2H', 4.7, 4.7), ('s', [], '3H', 3.81, 3.81), ('m', [], '2H', 2.71, 2.65), ('s', [], '3H', 2.31, 2.31), ('m', [], '2H', 2.14, 2.06), ('dd', ['15.0Hz', '7.5Hz'], '... | 18 | 10 | 18 |
10.1021_acs.orglett.1c02321 | COc1c(C)ccc(CCCC=C=C)c1O | 37 | 37 | [0.15409714 0.57265626 0.28278759 0.65703128] | [0.14857395 0.53359376 0.84836274 0.77109381] | 13C NMR | 100 MHz | CDCl3 | 208.7, 146.9, 145.3, 128.0, 126.7, 125.3, 121.6, 90.0, 74.8, 60.6, 29.3 (2C), 28.1, 15.8 | null | [(208.7, None, None), (146.9, None, None), (145.3, None, None), (128.0, None, None), (126.7, None, None), (125.3, None, None), (121.6, None, None), (90.0, None, None), (74.8, None, None), (60.6, None, None), (29.3, None, None), (28.1, None, None), (15.8, None, None)] | 14 | 14 | 13 |
10.1021_acs.orglett.1c02321 | O(C)c1cccc(C(CCC=C=C)OC)c1O | 38 | 38 | [0.15354483 0.13203126 0.28002599 0.21640625] | [0.14526003 0.09765626 0.84891508 0.33457033] | 1H NMR | 400 MHz | CDCl3 | 6.85-6.76 (m, 4H), 5.07-5.16 (m, 1H), 4.67 (dt, J = 6.6, 3.3 Hz, 2H), 4.50 (dd, J = 7.6, 5.7 Hz, 1H), 3.89 (s, 3H), 3.31 (s, 3H), 2.18-2.02 (m, 2H), 2.01-1.91 (m, 1H), 1.87-1.76 (m, 1H) | null | [('m', [], '4H', 6.85, 6.76), ('m', [], '1H', 5.16, 5.07), ('dt', ['6.6Hz', '3.3Hz'], '2H', 4.67, 4.67), ('dd', ['7.6Hz', '5.7Hz'], '1H', 4.5, 4.5), ('s', [], '3H', 3.89, 3.89), ('s', [], '3H', 3.31, 3.31), ('m', [], '2H', 2.18, 2.02), ('m', [], '1H', 2.01, 1.91), ('m', [], '1H', 1.87, 1.76)] | 18 | 11 | 18 |
10.1021_acs.orglett.1c02321 | O(C)c1cccc(C(CCC=C=C)OC)c1O | 38 | 38 | [0.15354483 0.13203126 0.28002599 0.21640625] | [0.14526003 0.09765626 0.84891508 0.33457033] | 13C NMR | 100 MHz | CDCl3 | 208.7, 147.2, 144.0, 126.6, 119.7 (2C), 110.1, 89.6, 80.6, 75.3, 57.2, 56.0, 35.4, 24.4 | null | [(208.7, None, None), (147.2, None, None), (144.0, None, None), (126.6, None, None), (119.7, None, None), (110.1, None, None), (89.6, None, None), (80.6, None, None), (75.3, None, None), (57.2, None, None), (56.0, None, None), (35.4, None, None), (24.4, None, None)] | 14 | 14 | 13 |
10.1021_acs.orglett.1c02321 | O(C)c1cccc(C(C)CCC=C=C)c1O | 38 | 38 | [0.15354483 0.40664064 0.28416839 0.4917969 ] | [0.1474693 0.3699219 0.84836274 0.6433594 ] | 1H NMR | 400 MHz | CDCl3 | 6.86-6.78 (m, 2H), 6.73 (dd, J = 7.2, 2.0 Hz, 1H), 5.74 (d, J = 2.3 Hz, 1H), 5.08-5.17 (m, 1H), 4.69-4.63 (m, 2H), 3.89 (s, 3H), 3.30-3.19 (m, 1H), 2.06-1.89 (m, 2H), 1.85-1.74 (m, 1H), 1.69 (tt, J = 15.7, 6.6 Hz, 1H), 1.26 (d, J = 7.0 Hz, 3H) | null | [('m', [], '2H', 6.86, 6.78), ('dd', ['7.2Hz', '2.0Hz'], '1H', 6.73, 6.73), ('d', ['2.3Hz'], '1H', 5.74, 5.74), ('m', [], '1H', 5.17, 5.08), ('m', [], '2H', 4.69, 4.63), ('s', [], '3H', 3.89, 3.89), ('m', [], '1H', 3.3, 3.19), ('m', [], '2H', 2.06, 1.89), ('m', [], '1H', 1.85, 1.74), ('tt', ['15.7Hz', '6.6Hz'], '1H', 1... | 18 | 11 | 18 |
10.1021_acs.orglett.1c02321 | O(C)c1cccc(C(C)CCC=C=C)c1O | 38 | 38 | [0.15354483 0.40664064 0.28416839 0.4917969 ] | [0.1474693 0.3699219 0.84836274 0.6433594 ] | 13C NMR | 100 MHz | CDCl3 | 208.5, 146.4, 143.2, 132.9, 119.5 (2C), 108.1, 90.2, 74.8, 56.1, 36.3, 32.0, 26.5, 20.8 | null | [(208.5, None, None), (146.4, None, None), (143.2, None, None), (132.9, None, None), (119.5, None, None), (108.1, None, None), (90.2, None, None), (74.8, None, None), (56.1, None, None), (36.3, None, None), (32.0, None, None), (26.5, None, None), (20.8, None, None)] | 14 | 14 | 13 |
10.1021_acs.orglett.1c02321 | O(C)c1cccc(CC(C)CC=C=C)c1O | 38 | 38 | [0.14691699 0.72109376 0.30985125 0.80625006] | [0.1303474 0.68125006 0.84946742 0.88281257] | 1H NMR | 400 MHz | CDCl3 | 6.81-6.72 (m, 3H), 5.71 (s, 1H), 5.07-5.17 (m, 1H), 4.67 (dd, J = 6.3, 3.2 Hz, 2H), 3.89 (s, 3H), 2.72 (dd, J = 13.3, 6.1 Hz, 1H), 2.50 (dd, J = 13.3, 7.6 Hz, 1H), 2.13 (ddd, J = 10.9, 6.8, 3.4 Hz, 1H), 2.02-1.88 (m, 2H), 0.94 (d, J = 6.4 Hz, 3H) | null | [('m', [], '3H', 6.81, 6.72), ('s', [], '1H', 5.71, 5.71), ('m', [], '1H', 5.17, 5.07), ('dd', ['6.3Hz', '3.2Hz'], '2H', 4.67, 4.67), ('s', [], '3H', 3.89, 3.89), ('dd', ['13.3Hz', '6.1Hz'], '1H', 2.72, 2.72), ('dd', ['13.3Hz', '7.6Hz'], '1H', 2.5, 2.5), ('ddd', ['10.9Hz', '6.8Hz', '3.4Hz'], '1H', 2.13, 2.13), ('m', []... | 18 | 11 | 18 |
10.1021_acscatal.7b00716 | O(c1c2c(c(OC)c3ccccc13)C(=O)C2)C | 2 | 2 | [0.1167739 0.70859381 0.24618568 0.79296883] | [0.11525736 0.55234377 0.88363977 0.6554688 ] | 1H NMR | 400 MHz | CDCl3 | 8.29-8.17 (m, 1H), 8.14 (dt, J = 8.6, 0.9 Hz, 1H), 7.59 (ddd, J = 8.4, 6.8, 1.3 Hz, 1H), 7.45 (ddd, J = 8.3, 6.9, 1.3 Hz, 1H), 4.33 (s, 3H), 4.26 (s, 2H), 4.07 (s, 3H) | null | [('m', [], '1H', 8.29, 8.17), ('dt', ['8.6Hz', '0.9Hz'], '1H', 8.14, 8.14), ('ddd', ['8.4Hz', '6.8Hz', '1.3Hz'], '1H', 7.59, 7.59), ('ddd', ['8.3Hz', '6.9Hz', '1.3Hz'], '1H', 7.45, 7.45), ('s', [], '3H', 4.33, 4.33), ('s', [], '2H', 4.26, 4.26), ('s', [], '3H', 4.07, 4.07)] | 12 | 7 | 12 |
10.1021_acscatal.7b00716 | O(c1c2c(c(OC)c3ccccc13)C(=O)C2)C | 2 | 2 | [0.1167739 0.70859381 0.24618568 0.79296883] | [0.11525736 0.55234377 0.88363977 0.6554688 ] | 13C NMR | 101 MHz | CDCl3 | 186.96 , 144.59 , 142.78 , 131.69 , 128.94 , 126.77 , 126.50 , 125.87 , 124.93 , 122.37 , 117.45 , 61.04 , 57.65 | null | [(186.96, None, None), (144.59, None, None), (142.78, None, None), (131.69, None, None), (128.94, None, None), (126.77, None, None), (126.5, None, None), (125.87, None, None), (124.93, None, None), (122.37, None, None), (117.45, None, None), (61.04, None, None), (57.65, None, None)] | 14 | 14 | 13 |
10.1021_acscatal.7b00716 | O(CCC1C(=O)c2c(OC)cccc21)C(C)=O | 3 | 3 | [0.11652115 0.11953126 0.26564799 0.19882813] | [0.1132353 0.08359375 0.8856618 0.11718751] | 1H NMR | 300 MHz | CDCl3 | 7.42 (dd, J = 8.4, 7.1 Hz, 1H), 7.11-6.95 (m, 1H), 6.80 (dt, J = 8.4, 0.6 Hz, 1H), 4.36-4.12 (m, 3H), 4.08 (s, 3H), 2.23 (ddt, J = 14.3, 6.8, 6.2 Hz, 1H), 2.15-1.98 (m, 4H) | null | [('dd', ['8.4Hz', '7.1Hz'], '1H', 7.42, 7.42), ('m', [], '1H', 7.11, 6.95), ('dt', ['8.4Hz', '0.6Hz'], '1H', 6.8, 6.8), ('m', [], '3H', 4.36, 4.12), ('s', [], '3H', 4.08, 4.08), ('ddt', ['14.3Hz', '6.8Hz', '6.2Hz'], '1H', 2.23, 2.23), ('m', [], '4H', 2.15, 1.98)] | 14 | 8 | 14 |
10.1021_acscatal.7b00716 | COc1cccc2c1C(Nc1ccc(C(F)(F)F)cc1)C2 | 3 | 3 | [0.11652115 0.36171877 0.31341914 0.42265628] | [0.11525736 0.41328126 0.8826287 0.61796878] | 1H NMR | 400 MHz | CD2Cl2 | 7.50 (d, J = 8.7 Hz, 2H), 7.37-7.28 (m, 1H), 6.87-6.72 (m, 4H), 5.21 (ddd, J = 8.0, 4.2, 1.9 Hz, 1H), 4.90 (d, J = 8.0 Hz, 1H), 3.92 (s, 3H), 3.69 (ddd, J = 14.0, 4.3, 0.7 Hz, 1H), 2.95 (ddd, J = 14.0, 1.8, 0.8 Hz, 1H) | null | [('d', ['8.7Hz'], '2H', 7.5, 7.5), ('m', [], '1H', 7.37, 7.28), ('m', [], '4H', 6.87, 6.72), ('ddd', ['8.0Hz', '4.2Hz', '1.9Hz'], '1H', 5.21, 5.21), ('d', ['8.0Hz'], '1H', 4.9, 4.9), ('s', [], '3H', 3.92, 3.92), ('ddd', ['14.0Hz', '4.3Hz', '0.7Hz'], '1H', 3.69, 3.69), ('ddd', ['14.0Hz', '1.8Hz', '0.8Hz'], '1H', 2.95, 2... | 14 | 9 | 14 |
10.1021_acscatal.7b00716 | COc1cccc2c1C(Nc1ccc(C(F)(F)F)cc1)C2 | 3 | 3 | [0.11652115 0.36171877 0.31341914 0.42265628] | [0.11525736 0.41328126 0.8826287 0.61796878] | 13C NMR | 101 MHz | CD2Cl2 | 154.92 , 150.35 , 145.81 , 131.65 , 129.37 , 127.16 (q, J = 4.1 Hz), 125.75 (q, J = 271.39 Hz), 119.56 (q, J = 32.7 Hz), 116.60 , 113.11 , 113.02 , 56.64 , 53.85 , 40.74 | null | [(154.92, None, None), (150.35, None, None), (145.81, None, None), (131.65, None, None), (129.37, None, None), (127.16, 'q', 4.1), (125.75, 'q', 271.39), (119.56, 'q', 32.7), (116.6, None, None), (113.11, None, None), (113.02, None, None), (56.64, None, None), (53.85, None, None), (40.74, None, None)] | 16 | 14 | 14 |
10.1021_acscatal.7b00716 | COc1cccc2c1C(Nc1ccc(C(F)(F)F)cc1)C2 | 3 | 3 | [0.11652115 0.36171877 0.31341914 0.42265628] | [0.11525736 0.41328126 0.8826287 0.61796878] | 19F NMR | 376 MHz | C6D6 | -60.85 | null | [(-60.85, None, None)] | 3 | 1 | 1 |
10.1021_acscatal.7b00716 | O(c1cccc2c1C(Nc1ccc(C(F)(F)F)cc1)C2)Cc1ccccc1 | 3 | 3 | [0.1167739 0.62187503 0.31341914 0.68281255] | [0.11551012 0.67421877 0.88363977 0.88046881] | 1H NMR | 400 MHz | C6D6 | 7.31 (d, J = 8.6 Hz, 2H), 7.21-7.18 (m, 2H), 7.15-7.10 (m, 3H), 7.09-7.04 (m, 1H), 6.86 (d, J = 8.5 Hz, 1H), 6.64 (d, J = 7.2 Hz, 1H), 6.13 (d, J = 8.6 Hz, 2H), 5.06-4.77 (m, 2H), 4.57 (ddd, J = 8.8, 4.4, 2.0 Hz, 1H), 3.80 (d, J = 8.8 Hz, 1H), 3.14 (dd, J = 14.0, 4.4 Hz, 1H), 2.52-2.43 (m, 1H) | null | [('d', ['8.6Hz'], '2H', 7.31, 7.31), ('m', [], '2H', 7.21, 7.18), ('m', [], '3H', 7.15, 7.1), ('m', [], '1H', 7.09, 7.04), ('d', ['8.5Hz'], '1H', 6.86, 6.86), ('d', ['7.2Hz'], '1H', 6.64, 6.64), ('d', ['8.6Hz'], '2H', 6.13, 6.13), ('m', [], '2H', 5.06, 4.77), ('ddd', ['8.8Hz', '4.4Hz', '2.0Hz'], '1H', 4.57, 4.57), ('d'... | 18 | 12 | 18 |
10.1021_acscatal.7b00716 | O(c1cccc2c1C(Nc1ccc(C(F)(F)F)cc1)C2)Cc1ccccc1 | 3 | 3 | [0.1167739 0.62187503 0.31341914 0.68281255] | [0.11551012 0.67421877 0.88363977 0.88046881] | 13C NMR | 101 MHz | C6D6 | 154.35 , 149.98 (d, J = 1.1 Hz), 145.62 , 138.05 , 131.78 , 129.73 , 129.11 , 128.43 , 127.50 , 127.23 (q, J = 3.8 Hz), 126.25 (q, J = 270.3 Hz), 120.08 (q, J = 32.5 Hz), 116.73 , 115.00 , 113.26 , 70.95 , 53.90 , 40.35 | null | [(154.35, None, None), (149.98, 'd', 1.1), (145.62, None, None), (138.05, None, None), (131.78, None, None), (129.73, None, None), (129.11, None, None), (128.43, None, None), (127.5, None, None), (127.23, 'q', 3.8), (126.25, 'q', 270.3), (120.08, 'q', 32.5), (116.73, None, None), (115.0, None, None), (113.26, None, Non... | 22 | 18 | 18 |
10.1021_acscatal.7b00716 | COc1ccc(OC)c2c1CC2Nc1ccc(C(F)(F)F)cc1 | 4 | 4 | [0.11652115 0.13632813 0.31367188 0.22089845] | [0.11424633 0.08378906 0.88161773 0.11464844] | 1H NMR | 400 MHz | C6D6 | 7.34 (d, J = 8.7 Hz, 2H), 6.74 (dd, J = 9.0, 0.6 Hz, 1H), 6.67-6.61 (m, 1H), 6.13 (dd, J = 8.6, 0.9 Hz, 2H), 4.61 (ddd, J = 8.2, 4.3, 1.9 Hz, 1H), 4.00 (d, J = 8.1 Hz, 1H), 3.46 (s, 3H), 3.44 (s, 3H), 3.23 (ddd, J = 13.4, 4.3, 0.7 Hz, 1H), 2.56 (ddd, J = 13.6, 2.0, 0.8 Hz, 1H) | null | [('d', ['8.7Hz'], '2H', 7.34, 7.34), ('dd', ['9.0Hz', '0.6Hz'], '1H', 6.74, 6.74), ('m', [], '1H', 6.67, 6.61), ('dd', ['8.6Hz', '0.9Hz'], '2H', 6.13, 6.13), ('ddd', ['8.2Hz', '4.3Hz', '1.9Hz'], '1H', 4.61, 4.61), ('d', ['8.1Hz'], '1H', 4.0, 4.0), ('s', [], '3H', 3.46, 3.46), ('s', [], '3H', 3.44, 3.44), ('ddd', ['13.4... | 16 | 9 | 16 |
10.1021_acscatal.7b00716 | COc1ccc(OC)c2c1CC2Nc1ccc(C(F)(F)F)cc1 | 4 | 4 | [0.11652115 0.13632813 0.31367188 0.22089845] | [0.11424633 0.08378906 0.88161773 0.11464844] | 13C NMR | 101 MHz | C6D6 | 150.04 (d, J = 1.1 Hz), 149.63 , 149.45 , 130.60 , 128.36 , 127.21 (q, J = 3.8 Hz), 126.27 (q, J = 270.2 Hz), 119.94 (q, J = 32.4 Hz), 116.91 , 115.00 , 113.03 , 56.41 , 56.40 , 53.54 , 40.04 | null | [(150.04, 'd', 1.1), (149.63, None, None), (149.45, None, None), (130.6, None, None), (128.36, None, None), (127.21, 'q', 3.8), (126.27, 'q', 270.2), (119.94, 'q', 32.4), (116.91, None, None), (115.0, None, None), (113.03, None, None), (56.41, None, None), (56.4, None, None), (53.54, None, None), (40.04, None, None)] | 17 | 15 | 15 |
10.1021_acscatal.7b00716 | COc1ccc(OC)c2c1CC2Nc1ccc(C(F)(F)F)cc1 | 4 | 4 | [0.11652115 0.13632813 0.31367188 0.22089845] | [0.11424633 0.08378906 0.88161773 0.11464844] | 19F NMR | 376 MHz | C6D6 | -60.84 | null | [(-60.84, None, None)] | 3 | 1 | 1 |
10.1021_acscatal.7b00716 | C(c1ccc(NC2Cc3c2c(OC)c2ccccc2c3OC)cc1)(F)(F)F | 4 | 4 | [0.11652115 0.43671876 0.3546186 0.52109377] | [0.11525736 0.51093755 0.88363977 0.73437508] | 1H NMR | 400 MHz | C6D6 | 8.54-8.45 (m, 2H), 7.39 (ddd, J = 9.9, 5.3, 1.6 Hz, 4H), 6.15 (d, J = 8.5 Hz, 2H), 4.62 (ddd, J = 9.2, 5.0, 2.5 Hz, 1H), 3.90 (d, J = 9.3 Hz, 1H), 3.73 (s, 3H), 3.64 (s, 3H), 3.27 (dd, J = 13.9, 5.0 Hz, 1H), 2.59 (dd, J = 13.9, 2.5 Hz, 1H) | null | [('m', [], '2H', 8.54, 8.45), ('ddd', ['9.9Hz', '5.3Hz', '1.6Hz'], '4H', 7.39, 7.39), ('d', ['8.5Hz'], '2H', 6.15, 6.15), ('ddd', ['9.2Hz', '5.0Hz', '2.5Hz'], '1H', 4.62, 4.62), ('d', ['9.3Hz'], '1H', 3.9, 3.9), ('s', [], '3H', 3.73, 3.73), ('s', [], '3H', 3.64, 3.64), ('dd', ['13.9Hz', '5.0Hz'], '1H', 3.27, 3.27), ('d... | 18 | 11 | 18 |
10.1021_acscatal.7b00716 | C(c1ccc(NC2Cc3c2c(OC)c2ccccc2c3OC)cc1)(F)(F)F | 4 | 4 | [0.11652115 0.43671876 0.3546186 0.52109377] | [0.11525736 0.51093755 0.88363977 0.73437508] | 13C NMR | 101 MHz | C6D6 | 149.70 (d, J = 1.1 Hz), 144.45 , 143.73 , 128.28 , 127.77 , 127.33 (q, J = 3.8 Hz), 126.37 , 126.22 (q, J = 270.3 Hz), 125.81 , 123.24 , 122.76 , 121.94 , 120.30 (q, J = 32.6 Hz), 118.56 , 113.22 , 57.61 , 57.35 , 54.06 , 40.53 | null | [(149.7, 'd', 1.1), (144.45, None, None), (143.73, None, None), (128.28, None, None), (127.77, None, None), (127.33, 'q', 3.8), (126.37, None, None), (126.22, 'q', 270.3), (125.81, None, None), (123.24, None, None), (122.76, None, None), (121.94, None, None), (120.3, 'q', 32.6), (118.56, None, None), (113.22, None, Non... | 21 | 19 | 19 |
10.1021_acscatal.7b00716 | C(c1ccc(NC2Cc3c2c(OC)c2ccccc2c3OC)cc1)(F)(F)F | 4 | 4 | [0.11652115 0.43671876 0.3546186 0.52109377] | [0.11525736 0.51093755 0.88363977 0.73437508] | 19F NMR | 376 MHz | C6D6 | -60.87 | null | [(-60.87, None, None)] | 3 | 1 | 1 |
10.1021_acscatal.7b00716 | O(c1cccc2c1C(Nc1ccc(Cl)cc1)C2)C | 8 | 8 | [0.11652115 0.37910157 0.30179229 0.43984377] | [0.11525736 0.43125002 0.88465084 0.61875002] | 1H NMR | 400 MHz | C6D6 | 7.13 (ddd, J = 8.4, 7.2, 0.6 Hz, 1H), 7.10-7.05 (m, 2H), 6.75 (dd, J = 8.5, 0.7 Hz, 1H), 6.63 (dd, J = 7.2, 0.8 Hz, 1H), 6.19-6.05 (m, 2H), 4.64 (ddd, J = 9.1, 4.2, 1.9 Hz, 1H), 3.60 (d, J = 9.0 Hz, 1H), 3.49 (s, 3H), 3.28-3.04 (m, 1H), 2.57-2.48 (m, 1H) | null | [('ddd', ['8.4Hz', '7.2Hz', '0.6Hz'], '1H', 7.13, 7.13), ('m', [], '2H', 7.1, 7.05), ('dd', ['8.5Hz', '0.7Hz'], '1H', 6.75, 6.75), ('dd', ['7.2Hz', '0.8Hz'], '1H', 6.63, 6.63), ('m', [], '2H', 6.19, 6.05), ('ddd', ['9.1Hz', '4.2Hz', '1.9Hz'], '1H', 4.64, 4.64), ('d', ['9.0Hz'], '1H', 3.6, 3.6), ('s', [], '3H', 3.49, 3.... | 14 | 9 | 14 |
10.1021_acscatal.7b00716 | O(c1cccc2c1C(Nc1ccc(Cl)cc1)C2)C | 8 | 8 | [0.11652115 0.37910157 0.30179229 0.43984377] | [0.11525736 0.43125002 0.88465084 0.61875002] | 13C NMR | 101 MHz | C6D6 | 155.34, 146.18, 145.77, 131.57, 129.75, 129.60, 123.25, 116.44, 115.08, 114.16, 56.40, 54.45, 40.56 | null | [(155.34, None, None), (146.18, None, None), (145.77, None, None), (131.57, None, None), (129.75, None, None), (129.6, None, None), (123.25, None, None), (116.44, None, None), (115.08, None, None), (114.16, None, None), (56.4, None, None), (54.45, None, None), (40.56, None, None)] | 15 | 13 | 13 |
10.1021_acscatal.7b00716 | O(c1cccc2ccc(-c3ccccc3)cc12)Cc1ccccc1 | 9 | 9 | [0.12208181 0.32695316 0.24011951 0.38789063] | [0.11475184 0.37851565 0.88363977 0.56796877] | 1H NMR | 400 MHz | CDCl3 | 8.57 (d, J = 1.9 Hz, 1H), 7.88 (d, J = 1.4 Hz, 1H), 7.84-7.68 (m, 3H), 7.58-7.31 (m, 10H), 6.91 (d, J = 7.6 Hz, 1H), 5.29 (s, 2H) | null | [('d', ['1.9Hz'], '1H', 8.57, 8.57), ('d', ['1.4Hz'], '1H', 7.88, 7.88), ('m', [], '3H', 7.84, 7.68), ('m', [], '10H', 7.58, 7.31), ('d', ['7.6Hz'], '1H', 6.91, 6.91), ('s', [], '2H', 5.29, 5.29)] | 18 | 13 | 18 |
10.1021_acscatal.7b00716 | O(c1cccc2ccc(-c3ccccc3)cc12)Cc1ccccc1 | 9 | 9 | [0.12208181 0.32695316 0.24011951 0.38789063] | [0.11475184 0.37851565 0.88363977 0.56796877] | 13C NMR | 101 MHz | CDCl3 | 154.94 , 141.67 , 138.22 , 137.33 , 133.90 , 129.00 , 128.82 , 128.27 , 128.11 , 127.74 , 127.54 , 127.40 , 126.32 , 126.18 , 126.14 , 120.43 , 120.36 , 105.89 , 70.37 | null | [(154.94, None, None), (141.67, None, None), (138.22, None, None), (137.33, None, None), (133.9, None, None), (129.0, None, None), (128.82, None, None), (128.27, None, None), (128.11, None, None), (127.74, None, None), (127.54, None, None), (127.4, None, None), (126.32, None, None), (126.18, None, None), (126.14, None,... | 23 | 19 | 19 |
10.1021_acscatal.7b00716 | c1(-c2ccc3c(OC)ccc(OC)c3c2)ccccc1 | 9 | 9 | [0.11652115 0.58750002 0.23506436 0.67343756] | [0.11525736 0.66054689 0.88363977 0.7988282 ] | 1H NMR | 400 MHz | CDCl3 | 8.44 (dd, J = 2.0, 0.7 Hz, 1H), 8.27 (dd, J = 8.7, 0.7 Hz, 1H), 7.84-7.65 (m, 3H), 7.53-7.42 (m, 2H), 7.42-7.30 (m, 1H), 6.77-6.60 (m, 2H), 3.97 (s, 3H), 3.97 (s, 3H) | null | [('dd', ['2.0Hz', '0.7Hz'], '1H', 8.44, 8.44), ('dd', ['8.7Hz', '0.7Hz'], '1H', 8.27, 8.27), ('m', [], '3H', 7.84, 7.65), ('m', [], '2H', 7.53, 7.42), ('m', [], '1H', 7.42, 7.3), ('m', [], '2H', 6.77, 6.6), ('s', [], '3H', 3.97, 3.97), ('s', [], '3H', 3.97, 3.97)] | 16 | 10 | 16 |
10.1021_acscatal.7b00716 | c1(-c2ccc3c(OC)ccc(OC)c3c2)ccccc1 | 9 | 9 | [0.11652115 0.58750002 0.23506436 0.67343756] | [0.11525736 0.66054689 0.88363977 0.7988282 ] | 13C NMR | 101 MHz | CDCl3 | 149.95 , 149.69 , 141.54 , 138.66 , 128.96 , 127.68 , 127.44 , 126.79 , 125.61 , 125.53 , 122.66 , 120.06 , 103.83 , 103.51 , 55.97 , 55.96 | null | [(149.95, None, None), (149.69, None, None), (141.54, None, None), (138.66, None, None), (128.96, None, None), (127.68, None, None), (127.44, None, None), (126.79, None, None), (125.61, None, None), (125.53, None, None), (122.66, None, None), (120.06, None, None), (103.83, None, None), (103.51, None, None), (55.97, Non... | 18 | 16 | 16 |
10.1021_acscatal.7b00716 | O(c1c2ccccc2c(OC)c2cc(-c3ccccc3)ccc12)C | 10 | 10 | [0.11626839 0.08432618 0.27601105 0.16953125] | [0.11374082 0.15996095 0.88363977 0.34863285] | 1H NMR | 300 MHz | CDCl3 | 8.54-8.48 (m, 1H), 8.39 (d, J = 9.0 Hz, 1H), 8.36-8.27 (m, 2H), 7.88-7.70 (m, 3H), 7.61-7.47 (m, 4H), 7.45-7.36 (m, 1H), 4.50-3.76 (m, 6H) | null | [('m', [], '1H', 8.54, 8.48), ('d', ['9.0Hz'], '1H', 8.39, 8.39), ('m', [], '2H', 8.36, 8.27), ('m', [], '3H', 7.88, 7.7), ('m', [], '4H', 7.61, 7.47), ('m', [], '1H', 7.45, 7.36), ('m', [], '6H', 4.5, 3.76)] | 18 | 12 | 18 |
10.1021_acscatal.7b00716 | O(c1c2ccccc2c(OC)c2cc(-c3ccccc3)ccc12)C | 10 | 10 | [0.11626839 0.08432618 0.27601105 0.16953125] | [0.11374082 0.15996095 0.88363977 0.34863285] | 13C NMR | 101 MHz | CDCl3 | 148.97 , 148.65 , 141.33 , 138.06 , 129.12 , 127.74 , 127.65 , 125.69 , 125.57 , 125.50 , 125.30 , 125.22 , 124.20 , 123.57 , 122.84 , 122.78 , 120.28 , 63.51 , 63.50 | null | [(148.97, None, None), (148.65, None, None), (141.33, None, None), (138.06, None, None), (129.12, None, None), (127.74, None, None), (127.65, None, None), (125.69, None, None), (125.57, None, None), (125.5, None, None), (125.3, None, None), (125.22, None, None), (124.2, None, None), (123.57, None, None), (122.84, None,... | 22 | 20 | 19 |
10.1021_acscatal.7b00716 | O(c1cccc2c(OC)cc(C(C)=O)cc12)C | 10 | 10 | [0.1167739 0.36972659 0.24340534 0.45546877] | [0.11424633 0.44531254 0.88363977 0.61718754] | 1H NMR | 400 MHz | CDCl3 | 8.48 (dd, J = 1.4, 0.8 Hz, 1H), 7.82 (dd, J = 8.5, 0.9 Hz, 1H), 7.49 (dd, J = 8.5, 7.7 Hz, 1H), 7.41 (d, J = 1.5 Hz, 1H), 6.89 (dd, J = 7.8, 1.0 Hz, 1H), 4.03 (s, 3H), 4.02 (s, 3H), 2.72 (s, 3H) | null | [('dd', ['1.4Hz', '0.8Hz'], '1H', 8.48, 8.48), ('dd', ['8.5Hz', '0.9Hz'], '1H', 7.82, 7.82), ('dd', ['8.5Hz', '7.7Hz'], '1H', 7.49, 7.49), ('d', ['1.5Hz'], '1H', 7.41, 7.41), ('dd', ['7.8Hz', '1.0Hz'], '1H', 6.89, 6.89), ('s', [], '3H', 4.03, 4.03), ('s', [], '3H', 4.02, 4.02), ('s', [], '3H', 2.72, 2.72)] | 14 | 8 | 14 |
10.1021_acscatal.7b00716 | O(c1cccc2c(OC)cc(C(C)=O)cc12)C | 10 | 10 | [0.1167739 0.36972659 0.24340534 0.45546877] | [0.11424633 0.44531254 0.88363977 0.61718754] | 13C NMR | 101 MHz | CDCl3 | 198.59 , 156.47 , 155.77 , 134.33 , 129.36 , 128.51 , 125.66 , 118.12 , 114.51 , 105.58 , 101.63 , 55.97 , 55.86 , 26.69 | null | [(198.59, None, None), (156.47, None, None), (155.77, None, None), (134.33, None, None), (129.36, None, None), (128.51, None, None), (125.66, None, None), (118.12, None, None), (114.51, None, None), (105.58, None, None), (101.63, None, None), (55.97, None, None), (55.86, None, None), (26.69, None, None)] | 14 | 14 | 14 |
10.1021_acscatal.7b00716 | c1(-c2cc(CC)c3cccc(OC)c3c2)ccccc1 | 10 | 10 | [0.1167739 0.6195313 0.23531711 0.70546877] | [0.11525736 0.69609378 0.88363977 0.88515627] | 1H NMR | 400 MHz | CDCl3 | 8.42 (dd, J = 2.0, 0.9 Hz, 1H), 7.81-7.74 (m, 2H), 7.68-7.63 (m, 2H), 7.52-7.46 (m, 2H), 7.43 (dd, J = 8.6, 7.6 Hz, 1H), 7.40-7.34 (m, 1H), 6.88-6.84 (m, 1H), 4.02 (s, 3H), 3.16 (q, J = 7.5 Hz, 2H), 1.43 (t, J = 7.5 Hz, 3H) | null | [('dd', ['2.0Hz', '0.9Hz'], '1H', 8.42, 8.42), ('m', [], '2H', 7.81, 7.74), ('m', [], '2H', 7.68, 7.63), ('m', [], '2H', 7.52, 7.46), ('dd', ['8.6Hz', '7.6Hz'], '1H', 7.43, 7.43), ('m', [], '1H', 7.4, 7.34), ('m', [], '1H', 6.88, 6.84), ('s', [], '3H', 4.02, 4.02), ('q', ['7.5Hz'], '2H', 3.16, 3.16), ('t', ['7.5Hz'], '... | 18 | 11 | 18 |
10.1021_acscatal.7b00716 | c1(-c2cc(CC)c3cccc(OC)c3c2)ccccc1 | 10 | 10 | [0.1167739 0.6195313 0.23531711 0.70546877] | [0.11525736 0.69609378 0.88363977 0.88515627] | 13C NMR | 101 MHz | CDCl3 | 156.45 , 141.87 , 140.71 , 137.70 , 132.24 , 128.92 , 127.66 , 127.28 , 126.43 , 125.90 , 125.33 , 118.42 , 116.19 , 104.08 , 55.77 , 26.70 , 15.38 | null | [(156.45, None, None), (141.87, None, None), (140.71, None, None), (137.7, None, None), (132.24, None, None), (128.92, None, None), (127.66, None, None), (127.28, None, None), (126.43, None, None), (125.9, None, None), (125.33, None, None), (118.42, None, None), (116.19, None, None), (104.08, None, None), (55.77, None,... | 19 | 17 | 17 |
10.1021_acscatal.7b00716 | O(CCc1cc(-c2ccccc2)cc2c(OC)cccc12)C(C)=O | 11 | 11 | [0.11626839 0.08457032 0.24517466 0.1716797 ] | [0.11424633 0.16162109 0.88363977 0.35078126] | 1H NMR | 400 MHz | CDCl3 | 8.55-8.41 (m, 1H), 7.77-7.71 (m, 2H), 7.69-7.64 (m, 2H), 7.52-7.41 (m, 3H), 7.37 (td, J = 7.3, 1.2 Hz, 1H), 6.85 (d, J = 7.6 Hz, 1H), 4.45 (t, J = 7.3 Hz, 2H), 4.01 (s, 3H), 3.44 (t, J = 7.4 Hz, 2H), 2.05 (s, 3H) | null | [('m', [], '1H', 8.55, 8.41), ('m', [], '2H', 7.77, 7.71), ('m', [], '2H', 7.69, 7.64), ('m', [], '3H', 7.52, 7.41), ('td', ['7.3Hz', '1.2Hz'], '1H', 7.37, 7.37), ('d', ['7.6Hz'], '1H', 6.85, 6.85), ('t', ['7.3Hz'], '2H', 4.45, 4.45), ('s', [], '3H', 4.01, 4.01), ('t', ['7.4Hz'], '2H', 3.44, 3.44), ('s', [], '3H', 2.05... | 20 | 12 | 20 |
10.1021_acscatal.7b00716 | O(CCc1cc(-c2ccccc2)cc2c(OC)cccc12)C(C)=O | 11 | 11 | [0.11626839 0.08457032 0.24517466 0.1716797 ] | [0.11424633 0.16162109 0.88363977 0.35078126] | 13C NMR | 101 MHz | CDCl3 | 171.29 , 156.42 , 141.42 , 137.54 , 134.10 , 132.46 , 128.98 , 127.59 , 127.43 , 127.37 , 126.50 , 126.42 , 119.48 , 115.95 , 104.28 , 64.71 , 55.79 , 33.00 , 21.25 | null | [(171.29, None, None), (156.42, None, None), (141.42, None, None), (137.54, None, None), (134.1, None, None), (132.46, None, None), (128.98, None, None), (127.59, None, None), (127.43, None, None), (127.37, None, None), (126.5, None, None), (126.42, None, None), (119.48, None, None), (115.95, None, None), (104.28, None... | 21 | 19 | 19 |
10.1021_acscatal.7b00716 | O(c1cccc2ccc(-c3ccc(Br)cc3)cc12)C | 12 | 12 | [0.11702666 0.43515627 0.29142923 0.5070313 ] | [0.11475184 0.49765627 0.8841453 0.66875003] | 1H NMR | 400 MHz | CDCl3 | 8.61-8.32 (m, 1H), 7.85 (d, J = 8.5 Hz, 1H), 7.69 (dd, J = 8.5, 2.0 Hz, 1H), 7.63-7.56 (m, 4H), 7.47-7.36 (m, 2H), 6.84 (dd, J = 7.3, 1.3 Hz, 1H), 4.02 (s, 3H) | null | [('m', [], '1H', 8.61, 8.32), ('d', ['8.5Hz'], '1H', 7.85, 7.85), ('dd', ['8.5Hz', '2.0Hz'], '1H', 7.69, 7.69), ('m', [], '4H', 7.63, 7.56), ('m', [], '2H', 7.47, 7.36), ('dd', ['7.3Hz', '1.3Hz'], '1H', 6.84, 6.84), ('s', [], '3H', 4.02, 4.02)] | 13 | 9 | 13 |
10.1021_acscatal.7b00716 | O(c1cccc2ccc(-c3ccc(Br)cc3)cc12)C | 12 | 12 | [0.11702666 0.43515627 0.29142923 0.5070313 ] | [0.11475184 0.49765627 0.8841453 0.66875003] | 13C NMR | 101 MHz | CDCl3 | 155.83 , 140.46 , 136.72 , 133.89 , 132.04 , 129.17 , 128.41 , 126.45 , 125.91 , 125.69 , 121.63 , 120.15 , 120.13 , 104.49 , 55.72 | null | [(155.83, None, None), (140.46, None, None), (136.72, None, None), (133.89, None, None), (132.04, None, None), (129.17, None, None), (128.41, None, None), (126.45, None, None), (125.91, None, None), (125.69, None, None), (121.63, None, None), (120.15, None, None), (120.13, None, None), (104.49, None, None), (55.72, Non... | 17 | 15 | 15 |
10.1021_acscatal.7b00716 | O(c1ccc(-c2ccc3cccc(OC)c3c2)cc1)C | 12 | 12 | [0.11702666 0.68828128 0.31443016 0.76015627] | [0.11525736 0.75078128 0.88465084 0.9054688 ] | 1H NMR | 400 MHz | CDCl3 | 8.54-8.37 (m, 1H), 7.85 (d, J = 8.5 Hz, 1H), 7.76-7.63 (m, 3H), 7.44 (dt, J = 8.2, 1.0 Hz, 1H), 7.37 (dd, J = 8.3, 7.5 Hz, 1H), 7.07-6.96 (m, 2H), 6.83 (dd, J = 7.6, 1.0 Hz, 1H), 4.02 (s, 3H), 3.86 (s, 3H) | null | [('m', [], '1H', 8.54, 8.37), ('d', ['8.5Hz'], '1H', 7.85, 7.85), ('m', [], '3H', 7.76, 7.63), ('dt', ['8.2Hz', '1.0Hz'], '1H', 7.44, 7.44), ('dd', ['8.3Hz', '7.5Hz'], '1H', 7.37, 7.37), ('m', [], '2H', 7.07, 6.96), ('dd', ['7.6Hz', '1.0Hz'], '1H', 6.83, 6.83), ('s', [], '3H', 4.02, 4.02), ('s', [], '3H', 3.86, 3.86)] | 16 | 10 | 16 |
10.1021_acscatal.7b00716 | O(c1ccc(-c2ccc3cccc(OC)c3c2)cc1)C | 12 | 12 | [0.11702666 0.68828128 0.31443016 0.76015627] | [0.11525736 0.75078128 0.88465084 0.9054688 ] | 13C NMR | 101 MHz | CDCl3 | 159.32 , 155.78 , 137.67 , 134.12 , 133.48 , 128.63 , 128.16 , 126.05 , 125.98 , 125.86 , 120.14 , 119.43 , 114.43 , 104.32 , 55.71 , 55.56 | null | [(159.32, None, None), (155.78, None, None), (137.67, None, None), (134.12, None, None), (133.48, None, None), (128.63, None, None), (128.16, None, None), (126.05, None, None), (125.98, None, None), (125.86, None, None), (120.14, None, None), (119.43, None, None), (114.43, None, None), (104.32, None, None), (55.71, Non... | 18 | 16 | 16 |
10.1021_acscatal.7b00716 | CCCCc1ccc(-c2ccc3cccc(OC)c3c2)cc1 | 13 | 13 | [0.1167739 0.13613282 0.30406713 0.20800783] | [0.11601563 0.08344727 0.88465084 0.11660157] | 1H NMR | 400 MHz | CDCl3 | 8.56-8.45 (m, 1H), 7.85 (d, J = 8.5 Hz, 1H), 7.76 (dd, J = 8.5, 1.9 Hz, 1H), 7.70-7.62 (m, 2H), 7.44 (dt, J = 8.3, 1.0 Hz, 1H), 7.37 (dd, J = 8.3, 7.4 Hz, 1H), 7.31-7.27 (m, 2H), 6.83 (dd, J = 7.6, 1.1 Hz, 1H), 4.02 (s, 3H), 2.71-2.63 (m, 2H), 1.73-1.61 (m, 2H), 1.40 (dq, J = 14.6, 7.3 Hz, 2H), 0.96 (t, J = 7.3 Hz, 3H) | null | [('m', [], '1H', 8.56, 8.45), ('d', ['8.5Hz'], '1H', 7.85, 7.85), ('dd', ['8.5Hz', '1.9Hz'], '1H', 7.76, 7.76), ('m', [], '2H', 7.7, 7.62), ('dt', ['8.3Hz', '1.0Hz'], '1H', 7.44, 7.44), ('dd', ['8.3Hz', '7.4Hz'], '1H', 7.37, 7.37), ('m', [], '2H', 7.31, 7.27), ('dd', ['7.6Hz', '1.1Hz'], '1H', 6.83, 6.83), ('s', [], '3H... | 22 | 13 | 22 |
10.1021_acscatal.7b00716 | CCCCc1ccc(-c2ccc3cccc(OC)c3c2)cc1 | 13 | 13 | [0.1167739 0.13613282 0.30406713 0.20800783] | [0.11601563 0.08344727 0.88465084 0.11660157] | 13C NMR | 101 MHz | CDCl3 | 155.87 , 142.21 , 138.90 , 138.05 , 133.68 , 129.08 , 128.14 , 127.47 , 126.15 , 126.04 , 125.98 , 120.15 , 119.89 , 104.31 , 55.74 , 35.54 , 33.90 , 22.64 , 14.22 | null | [(155.87, None, None), (142.21, None, None), (138.9, None, None), (138.05, None, None), (133.68, None, None), (129.08, None, None), (128.14, None, None), (127.47, None, None), (126.15, None, None), (126.04, None, None), (125.98, None, None), (120.15, None, None), (119.89, None, None), (104.31, None, None), (55.74, None... | 21 | 19 | 19 |
10.1021_acscatal.7b00716 | N(c1cccc(-c2ccc3cccc(OC)c3c2)c1)C(OC(C)(C)C)=O | 13 | 13 | [0.11626839 0.42265628 0.32909009 0.48906253] | [0.11525736 0.48007815 0.88465084 0.66835939] | 1H NMR | 400 MHz | CDCl3 | 8.60-8.42 (m, 1H), 7.84 (d, J = 8.5 Hz, 1H), 7.73 (dd, J = 8.5, 1.9 Hz, 1H), 7.70-7.64 (m, 1H), 7.47-7.32 (m, 5H), 6.82 (dd, J = 7.5, 1.1 Hz, 1H), 6.65 (s, 1H), 4.00 (s, 3H), 1.55 (s, 9H) | null | [('m', [], '1H', 8.6, 8.42), ('d', ['8.5Hz'], '1H', 7.84, 7.84), ('dd', ['8.5Hz', '1.9Hz'], '1H', 7.73, 7.73), ('m', [], '1H', 7.7, 7.64), ('m', [], '5H', 7.47, 7.32), ('dd', ['7.5Hz', '1.1Hz'], '1H', 6.82, 6.82), ('s', [], '1H', 6.65, 6.65), ('s', [], '3H', 4.0, 4.0), ('s', [], '9H', 1.55, 1.55)] | 23 | 13 | 23 |
10.1021_acscatal.7b00716 | N(c1cccc(-c2ccc3cccc(OC)c3c2)c1)C(OC(C)(C)C)=O | 13 | 13 | [0.11626839 0.42265628 0.32909009 0.48906253] | [0.11525736 0.48007815 0.88465084 0.66835939] | 13C NMR | 101 MHz | CDCl3 | 155.87 , 153.01 , 142.46 , 139.01 , 137.68 , 133.87 , 129.58 , 128.17 , 126.20 , 126.16 , 125.90 , 122.42 , 120.26 , 120.11 , 117.71 , 117.58 , 104.32 , 80.75 , 55.66 , 28.57 | null | [(155.87, None, None), (153.01, None, None), (142.46, None, None), (139.01, None, None), (137.68, None, None), (133.87, None, None), (129.58, None, None), (128.17, None, None), (126.2, None, None), (126.16, None, None), (125.9, None, None), (122.42, None, None), (120.26, None, None), (120.11, None, None), (117.71, None... | 22 | 20 | 20 |
10.1021_acscatal.7b00716 | O(c1cccc2ccc(-c3ccsc3)cc12)C | 13 | 13 | [0.11702666 0.68789064 0.25932905 0.75351569] | [0.1132353 0.7441407 0.8856618 0.88125002] | 1H NMR | 400 MHz | CDCl3 | 8.54-8.47 (m, 1H), 7.82 (d, J = 8.5 Hz, 1H), 7.75 (dd, J = 8.5, 1.9 Hz, 1H), 7.62-7.53 (m, 2H), 7.44-7.39 (m, 2H), 7.36 (dd, J = 8.2, 7.4 Hz, 1H), 6.82 (dd, J = 7.4, 1.1 Hz, 1H), 4.02 (s, 3H) | null | [('m', [], '1H', 8.54, 8.47), ('d', ['8.5Hz'], '1H', 7.82, 7.82), ('dd', ['8.5Hz', '1.9Hz'], '1H', 7.75, 7.75), ('m', [], '2H', 7.62, 7.53), ('m', [], '2H', 7.44, 7.39), ('dd', ['8.2Hz', '7.4Hz'], '1H', 7.36, 7.36), ('dd', ['7.4Hz', '1.1Hz'], '1H', 6.82, 6.82), ('s', [], '3H', 4.02, 4.02)] | 12 | 10 | 12 |
10.1021_acscatal.7b00716 | O(c1cccc2ccc(-c3ccsc3)cc12)C | 13 | 13 | [0.11702666 0.68789064 0.25932905 0.75351569] | [0.1132353 0.7441407 0.8856618 0.88125002] | 13C NMR | 101 MHz | CDCl3 | 155.76 , 142.80 , 133.74 , 132.74 , 128.24 , 126.79 , 126.37 , 126.03 , 125.99 , 125.63 , 120.66 , 120.20 , 119.24 , 104.43 , 55.72 | null | [(155.76, None, None), (142.8, None, None), (133.74, None, None), (132.74, None, None), (128.24, None, None), (126.79, None, None), (126.37, None, None), (126.03, None, None), (125.99, None, None), (125.63, None, None), (120.66, None, None), (120.2, None, None), (119.24, None, None), (104.43, None, None), (55.72, None,... | 15 | 15 | 15 |
10.1021_acscatal.7b00716 | COC(=O)c1ccc2cccc(OC)c2c1 | 14 | 14 | [0.1167739 0.13642579 0.27676933 0.19775393] | [0.11525736 0.0834961 0.88060666 0.11708985] | 1H NMR | 400 MHz | CDCl3 | 9.08-8.61 (m, 1H), 8.05 (dd, J = 8.7, 1.8 Hz, 1H), 7.80 (d, J = 8.6 Hz, 1H), 7.47 (t, J = 7.9 Hz, 1H), 7.42 (d, J = 8.2 Hz, 1H), 6.83 (dd, J = 7.3, 1.1 Hz, 1H), 4.01 (s, 3H), 3.96 (s, 3H) | null | [('m', [], '1H', 9.08, 8.61), ('dd', ['8.7Hz', '1.8Hz'], '1H', 8.05, 8.05), ('d', ['8.6Hz'], '1H', 7.8, 7.8), ('t', ['7.9Hz'], '1H', 7.47, 7.47), ('d', ['8.2Hz'], '1H', 7.42, 7.42), ('dd', ['7.3Hz', '1.1Hz'], '1H', 6.83, 6.83), ('s', [], '3H', 4.01, 4.01), ('s', [], '3H', 3.96, 3.96)] | 12 | 8 | 12 |
10.1021_acscatal.7b00716 | COC(=O)c1ccc2cccc(OC)c2c1 | 14 | 14 | [0.1167739 0.13642579 0.27676933 0.19775393] | [0.11525736 0.0834961 0.88060666 0.11708985] | 13C NMR | 101 MHz | CDCl3 | 167.60 , 156.63 , 136.76 , 128.81 , 127.86 , 126.79 , 126.07 , 125.62 , 124.95 , 120.06 , 104.65 , 55.78 , 52.35 | null | [(167.6, None, None), (156.63, None, None), (136.76, None, None), (128.81, None, None), (127.86, None, None), (126.79, None, None), (126.07, None, None), (125.62, None, None), (124.95, None, None), (120.06, None, None), (104.65, None, None), (55.78, None, None), (52.35, None, None)] | 13 | 13 | 13 |
10.1021_acscatal.7b00716 | c1(-c2cc3c(OC)cccc3cc2C(OCC)=O)ccccc1 | 14 | 14 | [0.11626839 0.32734376 0.26918661 0.39492189] | [0.11374082 0.38359378 0.88465084 0.55546878] | 1H NMR | 400 MHz | CDCl3 | 8.32 (s, 1H), 8.23 (s, 1H), 7.50 (dt, J = 8.4, 1.0 Hz, 1H), 7.47-7.30 (m, 6H), 6.89 (dd, J = 7.6, 1.0 Hz, 1H), 4.13 (q, J = 7.1 Hz, 2H), 3.98 (s, 3H), 1.02 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.32, 8.32), ('s', [], '1H', 8.23, 8.23), ('dt', ['8.4Hz', '1.0Hz'], '1H', 7.5, 7.5), ('m', [], '6H', 7.47, 7.3), ('dd', ['7.6Hz', '1.0Hz'], '1H', 6.89, 6.89), ('q', ['7.1Hz'], '2H', 4.13, 4.13), ('s', [], '3H', 3.98, 3.98), ('t', ['7.1Hz'], '3H', 1.02, 1.02)] | 18 | 11 | 18 |
10.1021_acscatal.7b00716 | c1(-c2cc3c(OC)cccc3cc2C(OCC)=O)ccccc1 | 14 | 14 | [0.11626839 0.32734376 0.26918661 0.39492189] | [0.11374082 0.38359378 0.88465084 0.55546878] | 13C NMR | 101 MHz | CDCl3 | 169.08 , 155.58 , 142.19 , 138.31 , 132.84 , 130.49 , 130.23 , 128.88 , 128.13 , 127.10 , 127.02 , 126.66 , 124.30 , 120.85 , 106.01 , 61.24 , 55.80 , 13.93 | null | [(169.08, None, None), (155.58, None, None), (142.19, None, None), (138.31, None, None), (132.84, None, None), (130.49, None, None), (130.23, None, None), (128.88, None, None), (128.13, None, None), (127.1, None, None), (127.02, None, None), (126.66, None, None), (124.3, None, None), (120.85, None, None), (106.01, None... | 20 | 18 | 18 |
10.1021_acscatal.7b00716 | O(c1cccc2cc(CF)c(C#CCF)cc12)C | 14 | 14 | [0.11626839 0.57578127 0.28814341 0.63671879] | [0.11500461 0.6273438 0.8856618 0.86796878] | 1H NMR | 400 MHz | CD2Cl2 | 8.49 (s, 1H), 7.90 (d, J = 2.2 Hz, 1H), 7.56-7.45 (m, 2H), 6.92 (dd, J = 7.4, 1.4 Hz, 1H), 5.71 (d, J = 47.4 Hz, 2H), 5.31 (d, J = 47.4 Hz, 2H), 4.04 (s, 3H) | null | [('s', [], '1H', 8.49, 8.49), ('d', ['2.2Hz'], '1H', 7.9, 7.9), ('m', [], '2H', 7.56, 7.45), ('dd', ['7.4Hz', '1.4Hz'], '1H', 6.92, 6.92), ('d', ['47.4Hz'], '2H', 5.71, 5.71), ('d', ['47.4Hz'], '2H', 5.31, 5.31), ('s', [], '3H', 4.04, 4.04)] | 12 | 8 | 12 |
10.1021_acscatal.7b00716 | O(c1cccc2cc(CF)c(C#CCF)cc12)C | 14 | 14 | [0.11626839 0.57578127 0.28814341 0.63671879] | [0.11500461 0.6273438 0.8856618 0.86796878] | 13C NMR | 101 MHz | CD2Cl2 | 155.71 , 135.26 (dd, J = 16.3, 2.3 Hz), 134.63 (d, J = 0.8 Hz), 128.61 , 128.30 (d, J = 3.7 Hz), 127.05 (dd, J = 9.0, 0.6 Hz), 125.48-125.23 (m), 120.57 (d, J = 1.1 Hz), 117.16 (t, J = 4.1 Hz), 105.64 (d, J = 1.1 Hz), 87.27 (dd, J = 12.0, 1.2 Hz), 87.16 (d, J = 21.5 Hz), 83.58 (d, J = 167.3 Hz), 71.81 (d, J = 164.7 Hz)... | null | [(155.71, None, None), (135.26, 'dd', [16.3, 2.3]), (134.63, 'd', 0.8), (128.61, None, None), (128.3, 'd', 3.7), (127.05, 'dd', [9.0, 0.6]), ([125.48, 125.23], 'm', None), (120.57, 'd', 1.1), (117.16, 't', 4.1), (105.64, 'd', 1.1), (87.27, 'dd', [12.0, 1.2]), (87.16, 'd', 21.5), (83.58, 'd', 167.3), (71.81, 'd', 164.7)... | 15 | 15 | 15 |
10.1021_acscatal.7b00716 | O(c1cccc2cc(CF)c(C#CCF)cc12)C | 14 | 14 | [0.11626839 0.57578127 0.28814341 0.63671879] | [0.11500461 0.6273438 0.8856618 0.86796878] | 19F NMR | 376 MHz | CD2Cl2 | -212.93 (t, J = 47.5 Hz),-214.02 (t, J = 47.7 Hz) | null | [(-212.93, 't', 47.5), (-214.02, 't', 47.7)] | 2 | 2 | 2 |
10.1021_acscatal.7b00716 | O(CC#Cc1cc2c(OC)cccc2cc1COC(C)=O)C(C)=O | 15 | 15 | [0.11626839 0.10117188 0.31038606 0.16250002] | [0.11475184 0.15546876 0.88363977 0.34101563] | 1H NMR | 400 MHz | CDCl3 | 8.41 (s, 1H), 7.74 (s, 1H), 7.46-7.31 (m, 2H), 6.79 (dd, J = 7.2, 1.4 Hz, 1H), 5.47-5.26 (m, 2H), 4.93 (s, 2H), 3.96 (s, 3H), 2.14 (s, 3H), 2.13 (s, 3H) | null | [('s', [], '1H', 8.41, 8.41), ('s', [], '1H', 7.74, 7.74), ('m', [], '2H', 7.46, 7.31), ('dd', ['7.2Hz', '1.4Hz'], '1H', 6.79, 6.79), ('m', [], '2H', 5.47, 5.26), ('s', [], '2H', 4.93, 4.93), ('s', [], '3H', 3.96, 3.96), ('s', [], '3H', 2.14, 2.14), ('s', [], '3H', 2.13, 2.13)] | 18 | 10 | 18 |
10.1021_acscatal.7b00716 | O(CC#Cc1cc2c(OC)cccc2cc1COC(C)=O)C(C)=O | 15 | 15 | [0.11626839 0.10117188 0.31038606 0.16250002] | [0.11475184 0.15546876 0.88363977 0.34101563] | 13C NMR | 101 MHz | CDCl3 | 170.95 , 170.46 , 155.26 , 134.56 , 134.07 , 127.85 , 127.79 , 127.20 , 124.84 , 120.16 , 118.23 , 104.87 , 87.13 , 84.49 , 64.93 , 55.73 , 53.00 , 21.13 , 20.97 | null | [(170.95, None, None), (170.46, None, None), (155.26, None, None), (134.56, None, None), (134.07, None, None), (127.85, None, None), (127.79, None, None), (127.2, None, None), (124.84, None, None), (120.16, None, None), (118.23, None, None), (104.87, None, None), (87.13, None, None), (84.49, None, None), (64.93, None, ... | 19 | 19 | 19 |
10.1021_acscatal.7b00716 | c1(C2=C(C(OCC)=O)Cc3cccc(OC)c3C2Nc2ccc(C(F)(F)F)cc2)ccccc1 | 16 | 16 | [0.11803769 0.08354492 0.30431987 0.18750002] | [0.11525736 0.17656251 0.88465084 0.41796879] | 1H NMR | 400 MHz | C6D6 | 7.21-7.15 (m, 2H), 7.15-7.10 (m, 2H), 7.07-6.91 (m, 4H), 6.70 (dd, J = 7.7, 1.2 Hz, 1H), 6.34 (d, J = 8.2 Hz, 1H), 6.12 (d, J = 8.4 Hz, 2H), 5.60 (dt, J = 9.1, 2.9 Hz, 1H), 4.06-3.72 (m, 4H), 3.65 (d, J = 9.1 Hz, 1H), 3.04 (s, 3H), 0.61 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.21, 7.15), ('m', [], '2H', 7.15, 7.1), ('m', [], '4H', 7.07, 6.91), ('dd', ['7.7Hz', '1.2Hz'], '1H', 6.7, 6.7), ('d', ['8.2Hz'], '1H', 6.34, 6.34), ('d', ['8.4Hz'], '2H', 6.12, 6.12), ('dt', ['9.1Hz', '2.9Hz'], '1H', 5.6, 5.6), ('m', [], '4H', 4.06, 3.72), ('d', ['9.1Hz'], '1H', 3.65, 3.65), ('s', []... | 24 | 14 | 24 |
10.1021_acscatal.7b00716 | c1(C2=C(C(OCC)=O)Cc3cccc(OC)c3C2Nc2ccc(C(F)(F)F)cc2)ccccc1 | 16 | 16 | [0.11803769 0.08354492 0.30431987 0.18750002] | [0.11525736 0.17656251 0.88465084 0.41796879] | 13C NMR | 101 MHz | C6D6 | 168.71 , 157.92 , 150.90 (d, J = 1.1 Hz), 144.72 , 141.52 , 136.20 , 128.91 , 128.82 , 128.64 , 128.50 , 127.79 , 126.62 (q, J = 3.8 Hz), 126.28 (q, J = 270.1 Hz), 124.68 , 120.85 , 119.06 (q, J = 32.3 Hz), 113.12 , 108.93 , 60.73 , 55.14 , 52.86 , 32.03 , 13.93 | null | [(168.71, None, None), (157.92, None, None), (150.9, 'd', 1.1), (144.72, None, None), (141.52, None, None), (136.2, None, None), (128.91, None, None), (128.82, None, None), (128.64, None, None), (128.5, None, None), (127.79, None, None), (126.62, 'q', 3.8), (126.28, 'q', 270.1), (124.68, None, None), (120.85, None, Non... | 27 | 23 | 23 |
10.1021_acscatal.7b00716 | c1(C2=C(C(OCC)=O)Cc3cccc(OC)c3C2Nc2ccc(C(F)(F)F)cc2)ccccc1 | 16 | 16 | [0.11803769 0.08354492 0.30431987 0.18750002] | [0.11525736 0.17656251 0.88465084 0.41796879] | 19F NMR | 376 MHz | C6D6 | -60.75 | null | [(-60.75, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.4c01156 | Cc1ccc2c(c1)[nH]c(=O)c1ccccc12 | 2 | 2 | [0.11626326 0.77578126 0.20960526 0.88203129] | [0.22755564 0.80156253 0.88150191 0.90000006] | 1H NMR | 400 MHz | DMSO-d6 | 11.62 (s, 1H), 8.42 (d, J = 8.1 Hz, 1H), 8.30 (dd, J = 8.0, 1.4 Hz, 1H), 8.23 (d, J = 8.2 Hz, 1H), 7.90-7.74 (m, 1H), 7.59 (t, J = 7.5 Hz, 1H), 7.15 (s, 1H), 7.06 (dd, J = 8.3, 1.7 Hz, 1H), 2.37 (s, 3H) | null | [('s', [], '1H', 11.62, 11.62), ('d', ['8.1Hz'], '1H', 8.42, 8.42), ('dd', ['8.0Hz', '1.4Hz'], '1H', 8.3, 8.3), ('d', ['8.2Hz'], '1H', 8.23, 8.23), ('m', [], '1H', 7.9, 7.74), ('t', ['7.5Hz'], '1H', 7.59, 7.59), ('s', [], '1H', 7.15, 7.15), ('dd', ['8.3Hz', '1.7Hz'], '1H', 7.06, 7.06), ('s', [], '3H', 2.37, 2.37)] | 11 | 9 | 11 |
10.1021_acs.orglett.4c01156 | Cc1ccc2c(c1)[nH]c(=O)c1ccccc12 | 2 | 2 | [0.11626326 0.77578126 0.20960526 0.88203129] | [0.22755564 0.80156253 0.88150191 0.90000006] | 13C NMR | 101 MHz | DMSO-d6 | 161.4, 139.8, 137.0, 134.8, 133.2, 127.9, 127.9, 125.7, 124.0, 123.6, 122.8, 116.4, 115.7, 21.6 | null | [(161.4, None, None), (139.8, None, None), (137.0, None, None), (134.8, None, None), (133.2, None, None), (127.9, None, None), (127.9, None, None), (125.7, None, None), (124.0, None, None), (123.6, None, None), (122.8, None, None), (116.4, None, None), (115.7, None, None), (21.6, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.4c01156 | O(C)c1ccc2c(c1)[nH]c(=O)c1ccccc12 | 3 | 3 | [0.11653942 0.18046876 0.20988141 0.29257815] | [0.22700333 0.20390626 0.87984499 0.30156251] | 1H NMR | 400 MHz | DMSO-d6 | 11.59 (s, 1H), 8.33 (d, J = 8.2 Hz, 1H), 8.30-8.19 (m, 2H), 7.83-7.72 (m, 1H), 7.53 (t, J = 7.5 Hz, 1H), 6.89 (d, J = 2.5 Hz, 1H), 6.84 (dd, J = 8.8, 2.6 Hz, 1H), 3.81 (s, 3H) | null | [('s', [], '1H', 11.59, 11.59), ('d', ['8.2Hz'], '1H', 8.33, 8.33), ('m', [], '2H', 8.3, 8.19), ('m', [], '1H', 7.83, 7.72), ('t', ['7.5Hz'], '1H', 7.53, 7.53), ('d', ['2.5Hz'], '1H', 6.89, 6.89), ('dd', ['8.8Hz', '2.6Hz'], '1H', 6.84, 6.84), ('s', [], '3H', 3.81, 3.81)] | 11 | 9 | 11 |
10.1021_acs.orglett.4c01156 | O(C)c1ccc2c(c1)[nH]c(=O)c1ccccc12 | 3 | 3 | [0.11653942 0.18046876 0.20988141 0.29257815] | [0.22700333 0.20390626 0.87984499 0.30156251] | 13C NMR | 151 MHz | DMSO-d6 | 161.6, 160.7, 138.5, 135.0, 133.2, 127.9, 127.1, 125.2, 124.9, 122.4, 111.6, 110.6, 100.0, 55.7 | null | [(161.6, None, None), (160.7, None, None), (138.5, None, None), (135.0, None, None), (133.2, None, None), (127.9, None, None), (127.1, None, None), (125.2, None, None), (124.9, None, None), (122.4, None, None), (111.6, None, None), (110.6, None, None), (100.0, None, None), (55.7, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.4c01156 | c1(C(C)C)ccc2[nH]c(=O)c3ccccc3c2c1 | 4 | 4 | [0.11819637 0.31835938 0.24854379 0.41132813] | [0.11653942 0.20371094 0.87984499 0.30058595] | 13C NMR | 101 MHz | DMSO-d6 | 160.6, 134.4, 134.2, 132.6, 131.2, 130.5, 127.7, 127.4, 125.7, 123.0, 122.5, 117.3, 116.0, 20.7 | null | [(160.6, None, None), (134.4, None, None), (134.2, None, None), (132.6, None, None), (131.2, None, None), (130.5, None, None), (127.7, None, None), (127.4, None, None), (125.7, None, None), (123.0, None, None), (122.5, None, None), (117.3, None, None), (116.0, None, None), (20.7, None, None)] | 16 | 15 | 14 |
10.1021_acs.orglett.4c01156 | c1(C(C)C)ccc2[nH]c(=O)c3ccccc3c2c1 | 4 | 4 | [0.11819637 0.31835938 0.24854379 0.41132813] | [0.11653942 0.20371094 0.87984499 0.30058595] | 1H NMR | 400 MHz | DMSO-d6 | 11.61 (s, 1H), 8.53 (d, J = 7.9 Hz, 1H), 8.32 (d, J = 7.8 Hz, 1H), 8.19 (s, 1H), 7.83 (t, J = 7.4 Hz, 1H), 7.62 (t, J = 7.3 Hz, 1H), 7.51-7.15 (m, 2H), 3.04-2.93 (m, 1H), 1.25 (d, J = 6.8 Hz, 6H) | null | [('s', [], '1H', 11.61, 11.61), ('d', ['7.9Hz'], '1H', 8.53, 8.53), ('d', ['7.8Hz'], '1H', 8.32, 8.32), ('s', [], '1H', 8.19, 8.19), ('t', ['7.4Hz'], '1H', 7.83, 7.83), ('t', ['7.3Hz'], '1H', 7.62, 7.62), ('m', [], '2H', 7.51, 7.15), ('m', [], '1H', 3.04, 2.93), ('d', ['6.8Hz'], '6H', 1.25, 1.25)] | 15 | 10 | 15 |
10.1021_acs.orglett.4c01156 | c1(C(C)C)ccc2[nH]c(=O)c3ccccc3c2c1 | 4 | 4 | [0.11819637 0.31835938 0.24854379 0.41132813] | [0.11653942 0.20371094 0.87984499 0.30058595] | 13C NMR | 101 MHz | DMSO-d6 | 161.2, 142.9, 135.2, 134.8, 133.1, 128.4, 128.2, 128.0, 126.2, 123.1, 120.9, 117.8, 116.6, 33.8, 24.5 | null | [(161.2, None, None), (142.9, None, None), (135.2, None, None), (134.8, None, None), (133.1, None, None), (128.4, None, None), (128.2, None, None), (128.0, None, None), (126.2, None, None), (123.1, None, None), (120.9, None, None), (117.8, None, None), (116.6, None, None), (33.8, None, None), (24.5, None, None)] | 16 | 15 | 15 |
10.1021_acs.orglett.4c01156 | COc1ccc2[nH]c(=O)c3ccccc3c2c1 | 4 | 4 | [0.11819637 0.56875001 0.26179944 0.66093753] | [0.10052215 0.59218751 0.88150191 0.77421878] | 1H NMR | 600 MHz | DMSO-d6 | 11.57 (s, 1H), 8.53 (d, J = 8.1 Hz, 1H), 8.32 (d, J = 7.9 Hz, 1H), 7.95-7.75 (m, 2H), 7.63 (t, J = 7.6 Hz, 1H), 7.31 (d, J = 8.9 Hz, 1H), 7.13 (dd, J = 8.8, 2.6 Hz, 1H), 3.87 (s, 3H) | null | [('s', [], '1H', 11.57, 11.57), ('d', ['8.1Hz'], '1H', 8.53, 8.53), ('d', ['7.9Hz'], '1H', 8.32, 8.32), ('m', [], '2H', 7.95, 7.75), ('t', ['7.6Hz'], '1H', 7.63, 7.63), ('d', ['8.9Hz'], '1H', 7.31, 7.31), ('dd', ['8.8Hz', '2.6Hz'], '1H', 7.13, 7.13), ('s', [], '3H', 3.87, 3.87)] | 11 | 9 | 11 |
10.1021_acs.orglett.4c01156 | COc1ccc2[nH]c(=O)c3ccccc3c2c1 | 4 | 4 | [0.11819637 0.56875001 0.26179944 0.66093753] | [0.10052215 0.59218751 0.88150191 0.77421878] | 13C NMR | 151 MHz | DMSO-d6 | 160.8, 155.2, 134.5, 133.0, 131.2, 128.4, 128.0, 126.3, 123.4, 118.8, 118.2, 117.8, 106.7, 56.1 | null | [(160.8, None, None), (155.2, None, None), (134.5, None, None), (133.0, None, None), (131.2, None, None), (128.4, None, None), (128.0, None, None), (126.3, None, None), (123.4, None, None), (118.8, None, None), (118.2, None, None), (117.8, None, None), (106.7, None, None), (56.1, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.4c01156 | c1(C(C)(C)C)ccc2c(c1)c(=O)[nH]c1ccccc12 | 6 | 6 | [0.11598709 0.59531252 0.21043373 0.70781253] | [0.11653942 0.62031254 0.88094957 0.80312501] | 1H NMR | 400 MHz | DMSO-d6 | 11.70 (s, 1H), 8.39 (d, J = 8.6 Hz, 1H), 8.35-8.26 (m, 2H), 7.88 (dd, J = 8.6, 2.3 Hz, 1H), 7.44 (d, J = 7.5 Hz, 1H), 7.35 (d, J = 8.0 Hz, 1H), 7.23 (t, J = 7.4 Hz, 1H), 1.35 (s, 9H) | null | [('s', [], '1H', 11.7, 11.7), ('d', ['8.6Hz'], '1H', 8.39, 8.39), ('m', [], '2H', 8.35, 8.26), ('dd', ['8.6Hz', '2.3Hz'], '1H', 7.88, 7.88), ('d', ['7.5Hz'], '1H', 7.44, 7.44), ('d', ['8.0Hz'], '1H', 7.35, 7.35), ('t', ['7.4Hz'], '1H', 7.23, 7.23), ('s', [], '9H', 1.35, 1.35)] | 17 | 9 | 17 |
10.1021_acs.orglett.4c01156 | c1(C(C)(C)C)ccc2c(c1)c(=O)[nH]c1ccccc12 | 6 | 6 | [0.11598709 0.59531252 0.21043373 0.70781253] | [0.11653942 0.62031254 0.88094957 0.80312501] | 13C NMR | 151 MHz | DMSO-d6 | 161.5, 151.0, 136.8, 132.3, 131.0, 129.6, 125.7, 123.5, 123.5, 123.0, 122.7, 118.0, 116.5, 35.1, 31.4 | null | [(161.5, None, None), (151.0, None, None), (136.8, None, None), (132.3, None, None), (131.0, None, None), (129.6, None, None), (125.7, None, None), (123.5, None, None), (123.5, None, None), (123.0, None, None), (122.7, None, None), (118.0, None, None), (116.5, None, None), (35.1, None, None), (31.4, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.4c01156 | O(C)c1ccc2c(c1)c(=O)[nH]c1ccccc12 | 7 | 7 | [0.11598709 0.09550781 0.20988141 0.20703127] | [0.1502309 0.12060548 0.88150191 0.30117189] | 1H NMR | 600 MHz | DMSO-d6 | 11.71 (s, 1H), 8.41 (d, J = 8.9 Hz, 1H), 8.28 (d, J = 8.1 Hz, 1H), 7.75 (d, J = 2.9 Hz, 1H), 7.42 (dt, J = 11.7, 5.7 Hz, 2H), 7.34 (d, J = 8.1 Hz, 1H), 7.23 (t, J = 7.6 Hz, 1H), 3.90 (s, 3H) | null | [('s', [], '1H', 11.71, 11.71), ('d', ['8.9Hz'], '1H', 8.41, 8.41), ('d', ['8.1Hz'], '1H', 8.28, 8.28), ('d', ['2.9Hz'], '1H', 7.75, 7.75), ('dt', ['11.7Hz', '5.7Hz'], '2H', 7.42, 7.42), ('d', ['8.1Hz'], '1H', 7.34, 7.34), ('t', ['7.6Hz'], '1H', 7.23, 7.23), ('s', [], '3H', 3.9, 3.9)] | 11 | 9 | 11 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.