Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_adsc.202200398 | [N+](c1ccc(-c2c([O-])n(Cc3ccccc3)c[n+]2CCc2cccc(OC)c2)cc1)(=O)[O-] | 5 | 5 | [0.37060639 0.23710939 0.62577798 0.36523441] | [0.11488246 0.39726565 0.88039733 0.60273442] | 1H NMR | 400 MHz | DMSO-d6 | 8.20 (s, 1 H), 8.15 (app d, J = 9.2 Hz, 2 H), 8.02 (app d, J = 9.2 Hz, 2 H), 7.33-7.07 (m, 6 H), 6.78 (dd, J = 2.1, 8.2 Hz, 1 H), 6.65 (s, 1 H), 6.59 (d, J = 7.6 Hz, 1 H), 4.88 (s, 2 H), 4.56 (t, J = 6.7 Hz, 2 H), 3.67 (s, 3 H), 2.88 (t, J = 6.7 Hz, 2 H) | null | [('s', [], '1H', 8.2, 8.2), ('app d', ['9.2Hz'], '2H', 8.15, 8.15), ('app d', ['9.2Hz'], '2H', 8.02, 8.02), ('m', [], '6H', 7.33, 7.07), ('dd', ['2.1Hz', '8.2Hz'], '1H', 6.78, 6.78), ('s', [], '1H', 6.65, 6.65), ('d', ['7.6Hz'], '1H', 6.59, 6.59), ('s', [], '2H', 4.88, 4.88), ('t', ['6.7Hz'], '2H', 4.56, 4.56), ('s', [... | 23 | 14 | 23 |
10.1002_adsc.202200398 | [N+](c1ccc(-c2c([O-])n(Cc3ccccc3)c[n+]2CCc2cccc(OC)c2)cc1)(=O)[O-] | 5 | 5 | [0.37060639 0.23710939 0.62577798 0.36523441] | [0.11488246 0.39726565 0.88039733 0.60273442] | 13C NMR | 101 MHz | DMSO-d6 | 34.3, 43.1, 50.7, 54.8, 101.7, 112.4, 114.0, 120.7, 121.9, 123.2, 124.0, 127.3, 128.6, 128.6, 129.4, 129.7, 136.5, 138.2, 141.0, 155.0, 159.2 | null | [(34.3, None, None), (43.1, None, None), (50.7, None, None), (54.8, None, None), (101.7, None, None), (112.4, None, None), (114.0, None, None), (120.7, None, None), (121.9, None, None), (123.2, None, None), (124.0, None, None), (127.3, None, None), (128.6, None, None), (128.6, None, None), (129.4, None, None), (129.7, ... | 25 | 21 | 21 |
10.1002_adsc.202200398 | O=[N+]([O-])c1ccccc1-c1c([O-])n(Cc2ccccc2)c[n+]1CC#C | 5 | 5 | [0.40374556 0.66171881 0.59263881 0.76171882] | [0.11488246 0.77890631 0.88039733 0.85703131] | 1H NMR | 500 MHz | DMSO-d6 | 8.37 (s, 1 H), 7.89 (dd, J = 0.9, 8.3 Hz, 1 H), 7.67-7.62 (m, 1 H), 7.61-7.57 (m, 1 H), 7.40-7.27 (m, 6 H), 4.99 (d, J = 2.3 Hz, 2 H), 4.97 (s, 2 H), 3.56 (t, J = 2.4 Hz, 1 H) | null | [('s', [], '1H', 8.37, 8.37), ('dd', ['0.9Hz', '8.3Hz'], '1H', 7.89, 7.89), ('m', [], '1H', 7.67, 7.62), ('m', [], '1H', 7.61, 7.57), ('m', [], '6H', 7.4, 7.27), ('d', ['2.3Hz'], '2H', 4.99, 4.99), ('s', [], '2H', 4.97, 4.97), ('t', ['2.4Hz'], '1H', 3.56, 3.56)] | 15 | 11 | 15 |
10.1002_adsc.202200398 | O=[N+]([O-])c1ccccc1-c1c([O-])n(Cc2ccccc2)c[n+]1CC#C | 5 | 5 | [0.40374556 0.66171881 0.59263881 0.76171882] | [0.11488246 0.77890631 0.88039733 0.85703131] | 13C NMR | 126 MHz | DMSO-d6 | 152.9, 147.2, 137.2, 132.3, 130.6, 128.6, 127.7, 127.6, 125.9, 125.0, 124.4, 124.3, 98.8, 78.1, 76.8, 44.4, 37.5 | null | [(152.9, None, None), (147.2, None, None), (137.2, None, None), (132.3, None, None), (130.6, None, None), (128.6, None, None), (127.7, None, None), (127.6, None, None), (125.9, None, None), (125.0, None, None), (124.4, None, None), (124.3, None, None), (98.8, None, None), (78.1, None, None), (76.8, None, None), (44.4, ... | 19 | 17 | 17 |
10.1002_adsc.202200398 | [N+](c1ccc(-c2c([O-])n(CS(=O)(=O)c3ccc(C)cc3)c[n+]2CC#C)cc1)(=O)[O-] | 6 | 6 | [0.37171102 0.58281253 0.62356872 0.70390628] | [0.11488246 0.73671876 0.88039733 0.84609376] | 1H NMR | 400 MHz | DMSO-d6 | 8.50 (s, 1 H), 8.11 (app d, J = 9.2 Hz, 2 H), 7.89 (app d, J = 9.2 Hz, 2 H), 7.66 (app d, J = 8.2 Hz, 2 H), 7.42 (app d, J = 8.2 Hz, 2 H), 5.51 (s, 2 H), 5.36 (d, J = 2.4 Hz, 2 H), 3.73 (t, J = 2.3 Hz, 1 H), 2.39 (s, 3 H) | null | [('s', [], '1H', 8.5, 8.5), ('app d', ['9.2Hz'], '2H', 8.11, 8.11), ('app d', ['9.2Hz'], '2H', 7.89, 7.89), ('app d', ['8.2Hz'], '2H', 7.66, 7.66), ('app d', ['8.2Hz'], '2H', 7.42, 7.42), ('s', [], '2H', 5.51, 5.51), ('d', ['2.4Hz'], '2H', 5.36, 5.36), ('t', ['2.3Hz'], '1H', 3.73, 3.73), ('s', [], '3H', 2.39, 2.39)] | 17 | 9 | 17 |
10.1002_adsc.202200398 | [N+](c1ccc(-c2c([O-])n(CS(=O)(=O)c3ccc(C)cc3)c[n+]2CC#C)cc1)(=O)[O-] | 6 | 6 | [0.37171102 0.58281253 0.62356872 0.70390628] | [0.11488246 0.73671876 0.88039733 0.84609376] | 13C NMR | 101 MHz | DMSO-d6 | 153.4, 145.5, 141.6, 137.9, 133.6, 130.0, 128.4, 127.5, 123.7, 122.5, 100.7, 79.2, 76.6, 59.8, 21.1 | null | [(153.4, None, None), (145.5, None, None), (141.6, None, None), (137.9, None, None), (133.6, None, None), (130.0, None, None), (128.4, None, None), (127.5, None, None), (123.7, None, None), (122.5, None, None), (100.7, None, None), (79.2, None, None), (76.6, None, None), (59.8, None, None), (21.1, None, None)] | 20 | 16 | 15 |
10.1002_adsc.202200398 | C#CC[n+]1cn(CCCC)c([O-])c1-c1ccccc1 | 8 | 8 | [0.41423964 0.23671876 0.58104013 0.33945315] | [0.11488246 0.37187503 0.88039733 0.54453127] | 1H NMR | 500 MHz | DMSO-d6 | 8.91 (s, 1 H), 7.57-7.52 (m, 2 H), 7.49 (t, J = 7.6 Hz, 2 H), 7.45-7.40 (m, 1 H), 5.00 (d, J = 2.3 Hz, 2 H), 4.01 (t, J = 7.2 Hz, 2 H), 3.68 (t, J = 2.4 Hz, 1 H), 1.74 (quin, J = 7.4 Hz, 2 H), 1.32 (qd, J = 7.4, 14.9 Hz, 2 H), 0.92 (t, J = 7.4 Hz, 3 H) | null | [('s', [], '1H', 8.91, 8.91), ('m', [], '2H', 7.57, 7.52), ('t', ['7.6Hz'], '2H', 7.49, 7.49), ('m', [], '1H', 7.45, 7.4), ('d', ['2.3Hz'], '2H', 5.0, 5.0), ('t', ['7.2Hz'], '2H', 4.01, 4.01), ('t', ['2.4Hz'], '1H', 3.68, 3.68), ('p', ['7.4Hz'], '2H', 1.74, 1.74), ('qd', ['7.4Hz', '14.9Hz'], '2H', 1.32, 1.32), ('t', ['... | 18 | 10 | 18 |
10.1002_adsc.202200398 | C#CC[n+]1cn(CCCC)c([O-])c1-c1ccccc1 | 8 | 8 | [0.41423964 0.23671876 0.58104013 0.33945315] | [0.11488246 0.37187503 0.88039733 0.54453127] | 13C NMR | 125 MHz | DMSO-d6 | 143.7, 129.3, 128.7, 128.5, 128.0, 125.9, 111.8, 78.8, 76.2, 43.8, 37.6, 30.7, 19.0, 13.3 | null | [(143.7, None, None), (129.3, None, None), (128.7, None, None), (128.5, None, None), (128.0, None, None), (125.9, None, None), (111.8, None, None), (78.8, None, None), (76.2, None, None), (43.8, None, None), (37.6, None, None), (30.7, None, None), (19.0, None, None), (13.3, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202200398 | [N+](c1ccc(-c2c([O-])n(CCCC)c[n+]2CC=C)cc1)(=O)[O-] | 8 | 8 | [0.39822237 0.61875006 0.59595275 0.72578129] | [0.11543478 0.75859378 0.87984499 0.88828131] | 1H NMR | 500 MHz | DMSO-d6 | 8.42 (s, 1 H), 8.06 (app d, J = 9.2 Hz, 2 H), 7.95 (app d, J = 9.2 Hz, 2 H), 6.07-5.97 (m, 1 H), 5.27 (d, J = 10.3 Hz, 1 H), 5.15 (d, J = 17.5 Hz, 1 H), 4.91 (d, J = 4.6 Hz, 2 H), 3.78 (t, J = 7.2 Hz, 2 H), 1.67 (quin, J = 7.3 Hz, 2 H), 1.29 (qd, J = 7.4, 14.9 Hz, 2 H), 0.90 (t, J = 7.3 Hz, 3 H) | null | [('s', [], '1H', 8.42, 8.42), ('app d', ['9.2Hz'], '2H', 8.06, 8.06), ('app d', ['9.2Hz'], '2H', 7.95, 7.95), ('m', [], '1H', 6.07, 5.97), ('d', ['10.3Hz'], '1H', 5.27, 5.27), ('d', ['17.5Hz'], '1H', 5.15, 5.15), ('d', ['4.6Hz'], '2H', 4.91, 4.91), ('t', ['7.2Hz'], '2H', 3.78, 3.78), ('p', ['7.3Hz'], '2H', 1.67, 1.67),... | 19 | 10 | 19 |
10.1002_adsc.202200398 | [N+](c1ccc(-c2c([O-])n(CCCC)c[n+]2CC=C)cc1)(=O)[O-] | 8 | 8 | [0.39822237 0.61875006 0.59595275 0.72578129] | [0.11543478 0.75859378 0.87984499 0.88828131] | 13C NMR | 126 MHz | DMSO-d6 | 155.0, 140.7, 138.6, 132.6, 128.7, 123.7, 121.6, 118.4, 102.1, 51.2, 40.9, 30.7, 19.1, 13.4 | null | [(155.0, None, None), (140.7, None, None), (138.6, None, None), (132.6, None, None), (128.7, None, None), (123.7, None, None), (121.6, None, None), (118.4, None, None), (102.1, None, None), (51.2, None, None), (40.9, None, None), (30.7, None, None), (19.1, None, None), (13.4, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202200398 | [N+](c1ccc(-c2c([O-])n(-c3ccc(OC)cc3)c[n+]2CC#C)cc1)(=O)[O-] | 9 | 9 | [0.38772829 0.63710939 0.60755148 0.75820314] | [0.11488246 0.7917969 0.88039733 0.88906251] | 1H NMR | 500 MHz | DMSO-d6 | 8.77 (s, 1 H), 8.17-8.12 (m, 2 H), 8.11-8.07 (m, 2 H), 7.62-7.57 (m, 2 H), 7.12-7.07 (m, 2 H), 5.27 (d, J = 2.3 Hz, 2 H), 3.82 (s, 3 H), 3.69 (t, J = 2.3 Hz, 1 H) | null | [('s', [], '1H', 8.77, 8.77), ('m', [], '2H', 8.17, 8.12), ('m', [], '2H', 8.11, 8.07), ('m', [], '2H', 7.62, 7.57), ('m', [], '2H', 7.12, 7.07), ('d', ['2.3Hz'], '2H', 5.27, 5.27), ('s', [], '3H', 3.82, 3.82), ('t', ['2.3Hz'], '1H', 3.69, 3.69)] | 15 | 8 | 15 |
10.1002_adsc.202200398 | [N+](c1ccc(-c2c([O-])n(-c3ccc(OC)cc3)c[n+]2CC#C)cc1)(=O)[O-] | 9 | 9 | [0.38772829 0.63710939 0.60755148 0.75820314] | [0.11488246 0.7917969 0.88039733 0.88906251] | 13C NMR | 126 MHz | DMSO-d6 | 158.8, 154.3, 141.3, 138.3, 127.6, 126.8, 125.5, 123.8, 122.2, 114.4, 101.5, 78.9, 76.9, 55.5 | null | [(158.8, None, None), (154.3, None, None), (141.3, None, None), (138.3, None, None), (127.6, None, None), (126.8, None, None), (125.5, None, None), (123.8, None, None), (122.2, None, None), (114.4, None, None), (101.5, None, None), (78.9, None, None), (76.9, None, None), (55.5, None, None)] | 19 | 15 | 14 |
10.1002_adsc.202200398 | [N+](c1ccc(-c2c([O-])n(CCCC)c(C)[n+]2CC#C)cc1)(=O)[O-] | 10 | 10 | [0.39822237 0.23710939 0.59705738 0.35820315] | [0.11488246 0.39101564 0.88039733 0.59414064] | 1H NMR | 400 MHz | DMSO-d6 | 8.15 (app d, J = 9.2 Hz, 2 H), 7.87 (app d, J = 9.2 Hz, 2 H), 5.01 (d, J = 2.1 Hz, 2 H), 3.84 (t, J = 7.5 Hz, 2 H), 3.71 (t, J = 2.3 Hz, 1 H), 2.60 (s, 3H), 1.59 (quin, J = 7.5 Hz, 2 H), 1.31 (qd, J = 7.3, 15.0 Hz, 2 H), 0.91 (t, J = 7.3 Hz, 3 H) | null | [('app d', ['9.2Hz'], '2H', 8.15, 8.15), ('app d', ['9.2Hz'], '2H', 7.87, 7.87), ('d', ['2.1Hz'], '2H', 5.01, 5.01), ('t', ['7.5Hz'], '2H', 3.84, 3.84), ('t', ['2.3Hz'], '1H', 3.71, 3.71), ('s', [], '3H', 2.6, 2.6), ('p', ['7.5Hz'], '2H', 1.59, 1.59), ('qd', ['7.3Hz', '15.0Hz'], '2H', 1.31, 1.31), ('t', ['7.3Hz'], '3H'... | 19 | 9 | 19 |
10.1002_adsc.202200398 | [N+](c1ccc(-c2c([O-])n(CCCC)c(C)[n+]2CC#C)cc1)(=O)[O-] | 10 | 10 | [0.39822237 0.23710939 0.59705738 0.35820315] | [0.11488246 0.39101564 0.88039733 0.59414064] | 13C NMR | 101 MHz | DMSO-d6 | 152.4, 141.4, 137.8, 137.6, 124.0, 122.9, 102.8, 77.9, 77.3, 40.3, 36.1, 30.6, 19.3, 13.5, 10.0 | null | [(152.4, None, None), (141.4, None, None), (137.8, None, None), (137.6, None, None), (124.0, None, None), (122.9, None, None), (102.8, None, None), (77.9, None, None), (77.3, None, None), (40.3, None, None), (36.1, None, None), (30.6, None, None), (19.3, None, None), (13.5, None, None), (10.0, None, None)] | 17 | 15 | 15 |
10.1039_c8sc03730b | C=CCCCOC(=O)c1ccccc1 | 14 | 14 | [0.58877259 0.57109378 0.76330556 0.62265631] | [0.14802163 0.65546879 0.84946742 0.79921876] | 1H NMR | 400 MHz | CDCl3 | 8.06-8.04 (m, 2H), 7.61-7.52 (m, 1H), 7.48-7.41 (m, 2H), 5.91-5.80 (m, 1H), 5.10-5.00 (m, 2H), 4.34 (t, J = 6.6 Hz, 2H), 2.26-2.19 (m, 2H), 1.94-1.83 (m, 2H) | null | [('m', [], '2H', 8.06, 8.04), ('m', [], '1H', 7.61, 7.52), ('m', [], '2H', 7.48, 7.41), ('m', [], '1H', 5.91, 5.8), ('m', [], '2H', 5.1, 5.0), ('t', ['6.6Hz'], '2H', 4.34, 4.34), ('m', [], '2H', 2.26, 2.19), ('m', [], '2H', 1.94, 1.83)] | 14 | 8 | 14 |
10.1039_c8sc03730b | C=CCCCOC(=O)c1ccccc1 | 14 | 14 | [0.58877259 0.57109378 0.76330556 0.62265631] | [0.14802163 0.65546879 0.84946742 0.79921876] | 13C NMR | 101 MHz | CDCl3 | 166.7, 137.6, 133.0, 130.6, 129.7, 128.5, 115.5, 64.5, 30.3, 28.1 | null | [(166.7, None, None), (137.6, None, None), (133.0, None, None), (130.6, None, None), (129.7, None, None), (128.5, None, None), (115.5, None, None), (64.5, None, None), (30.3, None, None), (28.1, None, None)] | 12 | 10 | 10 |
10.1039_c8sc03730b | C=CCCCOC(=O)c1ccc(C)cc1 | 15 | 15 | [0.5799355 0.18378907 0.80749112 0.24433594] | [0.14691699 0.26992189 0.84946742 0.45117191] | 1H NMR | 400 MHz | CDCl3 | 7.94 (d, J = 8.1 Hz, 2H), 7.24 (d, J = 8.0 Hz, 2H), 5.90-5.80 (m, 1H), 5.10-5.00 (m, 2H), 4.32 (t, J = 6.6 Hz, 2H), 2.41 (s, 3H), 2.26-2.18 (m, 2H), 1.93-1.81 (m, 2H) | null | [('d', ['8.1Hz'], '2H', 7.94, 7.94), ('d', ['8.0Hz'], '2H', 7.24, 7.24), ('m', [], '1H', 5.9, 5.8), ('m', [], '2H', 5.1, 5.0), ('t', ['6.6Hz'], '2H', 4.32, 4.32), ('s', [], '3H', 2.41, 2.41), ('m', [], '2H', 2.26, 2.18), ('m', [], '2H', 1.93, 1.81)] | 16 | 8 | 16 |
10.1039_c8sc03730b | C=CCCCOC(=O)c1ccc(C)cc1 | 15 | 15 | [0.5799355 0.18378907 0.80749112 0.24433594] | [0.14691699 0.26992189 0.84946742 0.45117191] | 13C NMR | 101 MHz | CDCl3 | 166.8, 143.6, 137.7, 129.7, 129.2, 127.8, 115.5, 64.3, 30.3, 28.1, 21.8 | null | [(166.8, None, None), (143.6, None, None), (137.7, None, None), (129.7, None, None), (129.2, None, None), (127.8, None, None), (115.5, None, None), (64.3, None, None), (30.3, None, None), (28.1, None, None), (21.8, None, None)] | 13 | 11 | 11 |
10.1039_c8sc03730b | c1(-c2ccc(C(=O)OCCCC=C)cc2)ccccc1 | 15 | 15 | [0.58324939 0.63984379 0.80859575 0.69921882] | [0.14691699 0.72187504 0.84946742 0.90312503] | 1H NMR | 400 MHz | CDCl3 | 8.17-8.10 (m, 2H), 7.71-7.66 (m, 2H), 7.65-7.62 (m, 2H), 7.50-7.45 (m, 2H), 7.42-7.38 (m, 1H), 5.93-5.83 (m, 1H), 5.13-5.07 (m, 1H), 5.06-5.02 (m, 1H), 4.37 (t, J = 6.6 Hz, 2H), 2.31-2.22 (m, 2H), 1.94-1.87 (m, 2H) | null | [('m', [], '2H', 8.17, 8.1), ('m', [], '2H', 7.71, 7.66), ('m', [], '2H', 7.65, 7.62), ('m', [], '2H', 7.5, 7.45), ('m', [], '1H', 7.42, 7.38), ('m', [], '1H', 5.93, 5.83), ('m', [], '1H', 5.13, 5.07), ('m', [], '1H', 5.06, 5.02), ('t', ['6.6Hz'], '2H', 4.37, 4.37), ('m', [], '2H', 2.31, 2.22), ('m', [], '2H', 1.94, 1.... | 18 | 10 | 18 |
10.1039_c8sc03730b | c1(-c2ccc(C(=O)OCCCC=C)cc2)ccccc1 | 15 | 15 | [0.58324939 0.63984379 0.80859575 0.69921882] | [0.14691699 0.72187504 0.84946742 0.90312503] | 13C NMR | 101 MHz | CDCl3 | 166.6, 145.7, 140.1, 137.6, 130.2, 129.3, 129.0, 128.2, 127.4, 127.2, 115.5, 64.5, 30.3, 28.1 | null | [(166.6, None, None), (145.7, None, None), (140.1, None, None), (137.6, None, None), (130.2, None, None), (129.3, None, None), (129.0, None, None), (128.2, None, None), (127.4, None, None), (127.2, None, None), (115.5, None, None), (64.5, None, None), (30.3, None, None), (28.1, None, None)] | 18 | 14 | 14 |
10.1039_c8sc03730b | CC(C)(C)c1ccc(C(=O)OCCCC=C)cc1 | 16 | 16 | [0.57883082 0.74375006 0.79092154 0.79843756] | [0.14857395 0.82968756 0.84946742 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 8.01-7.98 (m, 2H), 7.47-7.45 (m, 2H), 5.90-5.80 (m, 1H), 5.11-5.00 (m, 2H), 4.33 (t, J = 6.6 Hz, 2H), 2.25-2.20 (m, 2H), 1.91-1.84 (m, 2H), 1.34 (s, 9H) | null | [('m', [], '2H', 8.01, 7.98), ('m', [], '2H', 7.47, 7.45), ('m', [], '1H', 5.9, 5.8), ('m', [], '2H', 5.11, 5.0), ('t', ['6.6Hz'], '2H', 4.33, 4.33), ('m', [], '2H', 2.25, 2.2), ('m', [], '2H', 1.91, 1.84), ('s', [], '9H', 1.34, 1.34)] | 22 | 8 | 22 |
10.1039_c8sc03730b | CC(C)(C)c1ccc(C(=O)OCCCC=C)cc1 | 16 | 16 | [0.57883082 0.74375006 0.79092154 0.79843756] | [0.14857395 0.82968756 0.84946742 0.89843757] | 13C NMR | 101 MHz | CDCl3 | 166.6, 156.4, 137.5, 129.5, 127.7, 125.3, 115.4, 64.1, 35.1, 31.2, 30.2, 28.0 | null | [(166.6, None, None), (156.4, None, None), (137.5, None, None), (129.5, None, None), (127.7, None, None), (125.3, None, None), (115.4, None, None), (64.1, None, None), (35.1, None, None), (31.2, None, None), (30.2, None, None), (28.0, None, None)] | 16 | 12 | 12 |
10.1039_c8sc03730b | C=CCCCOC(=O)c1cccc(OC)c1 | 17 | 17 | [0.57551694 0.38046877 0.79975867 0.43281251] | [0.14802163 0.46718751 0.84946742 0.6484375 ] | 1H NMR | 400 MHz | CDCl3 | 7.65-7.63 (m, 1H), 7.57-7.56 (m, 1H), 7.37-7.33 (m, 1H), 7.11-7.08 (m, 1H), 5.90-5.80 (m, 1H), 5.10-5.00 (m, 2H), 4.33 (t, J = 6.6 Hz, 2H), 3.85 (s, 3H), 2.25-2.19 (m, 2H), 1.91-1.84 (m, 2H) | null | [('m', [], '1H', 7.65, 7.63), ('m', [], '1H', 7.57, 7.56), ('m', [], '1H', 7.37, 7.33), ('m', [], '1H', 7.11, 7.08), ('m', [], '1H', 5.9, 5.8), ('m', [], '2H', 5.1, 5.0), ('t', ['6.6Hz'], '2H', 4.33, 4.33), ('s', [], '3H', 3.85, 3.85), ('m', [], '2H', 2.25, 2.19), ('m', [], '2H', 1.91, 1.84)] | 16 | 10 | 16 |
10.1039_c8sc03730b | C=CCCCOC(=O)c1cccc(OC)c1 | 17 | 17 | [0.57551694 0.38046877 0.79975867 0.43281251] | [0.14802163 0.46718751 0.84946742 0.6484375 ] | 13C NMR | 101 MHz | CDCl3 | 166.5, 159.6, 137.5, 131.8, 129.4, 122.0, 119.3, 115.5, 114.2, 64.5, 55.5, 30.3, 28.0 | null | [(166.5, None, None), (159.6, None, None), (137.5, None, None), (131.8, None, None), (129.4, None, None), (122.0, None, None), (119.3, None, None), (115.5, None, None), (114.2, None, None), (64.5, None, None), (55.5, None, None), (30.3, None, None), (28.0, None, None)] | 13 | 13 | 13 |
10.1039_c8sc03730b | C=CCCCOC(=O)c1ccc(F)cc1 | 18 | 18 | [0.58766796 0.11679688 0.78871228 0.17421876] | [0.14857395 0.20371094 0.84946742 0.38496094] | 1H NMR | 400 MHz | CDCl3 | 8.07-8.04 (m, 2H), 7.12-7.08 (m, 2H), 5.90-5.79 (m, 1H), 5.09-5.00 (m, 2H), 4.33 (t, J = 6.6 Hz, 2H), 2.24-2.19 (m, 2H), 1.90-1.83 (m, 2H) | null | [('m', [], '2H', 8.07, 8.04), ('m', [], '2H', 7.12, 7.08), ('m', [], '1H', 5.9, 5.79), ('m', [], '2H', 5.09, 5.0), ('t', ['6.6Hz'], '2H', 4.33, 4.33), ('m', [], '2H', 2.24, 2.19), ('m', [], '2H', 1.9, 1.83)] | 13 | 7 | 13 |
10.1039_c8sc03730b | C=CCCCOC(=O)c1ccc(F)cc1 | 18 | 18 | [0.58766796 0.11679688 0.78871228 0.17421876] | [0.14857395 0.20371094 0.84946742 0.38496094] | 13C NMR | 101 MHz | CDCl3 | 165.8 (d, J = 253.5 Hz), 165.6, 137.5, 132.1 (d, J = 9.2 Hz), 115.6, 115.4 (d, J = 5.5 Hz), 64.6, 30.2, 28.0 | null | [(165.8, 'd', 253.5), (165.6, None, None), (137.5, None, None), (132.1, 'd', 9.2), (115.6, None, None), (115.4, 'd', 5.5), (64.6, None, None), (30.2, None, None), (28.0, None, None)] | 12 | 10 | 9 |
10.1039_c8sc03730b | C=CCCCOC(=O)c1ccc(F)cc1 | 18 | 18 | [0.58766796 0.11679688 0.78871228 0.17421876] | [0.14857395 0.20371094 0.84946742 0.38496094] | 19F NMR | 376 MHz | CDCl3 | -105.90 | null | [(-105.9, None, None)] | 1 | 1 | 1 |
10.1039_c8sc03730b | C=CCCCOC(=O)CCc1ccc(Br)cc1 | 19 | 19 | [0.5826971 0.21347657 0.8268223 0.27011721] | [0.1474693 0.29882814 0.84946742 0.48007815] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.38 (m, 2H), 7.08-7.06 (m, 2H), 5.83-5.72 (m, 1H), 5.04-4.97 (m, 2H), 4.07 (t, J = 6.6 Hz, 2H), 2.90 (t, J =7.7 Hz, 2H), 2.60 (t, J = 7.5 Hz, 2H), 2.10-2.04 (m, 2H), 1.72-1.65 (m, 2H) | null | [('m', [], '2H', 7.4, 7.38), ('m', [], '2H', 7.08, 7.06), ('m', [], '1H', 5.83, 5.72), ('m', [], '2H', 5.04, 4.97), ('t', ['6.6Hz'], '2H', 4.07, 4.07), ('t', ['7.7Hz'], '2H', 2.9, 2.9), ('t', ['7.5Hz'], '2H', 2.6, 2.6), ('m', [], '2H', 2.1, 2.04), ('m', [], '2H', 1.72, 1.65)] | 17 | 9 | 17 |
10.1039_c8sc03730b | C=CCCCOC(=O)CCc1ccc(Br)cc1 | 19 | 19 | [0.5826971 0.21347657 0.8268223 0.27011721] | [0.1474693 0.29882814 0.84946742 0.48007815] | 13C NMR | 101 MHz | CDCl3 | 172.6, 139.5, 137.5, 131.6, 130.2, 120.1, 115.4, 64.0, 35.7, 30.4, 30.1, 27.8 | null | [(172.6, None, None), (139.5, None, None), (137.5, None, None), (131.6, None, None), (130.2, None, None), (120.1, None, None), (115.4, None, None), (64.0, None, None), (35.7, None, None), (30.4, None, None), (30.1, None, None), (27.8, None, None)] | 14 | 12 | 12 |
10.1039_c8sc03730b | C(c1ccc(C(=O)OCCCC=C)cc1)(F)(F)F | 19 | 19 | [0.58159242 0.66328129 0.80252027 0.72421881] | [0.14857395 0.75078128 0.84946742 0.89453132] | 1H NMR | 400 MHz | CDCl3 | 8.15 (d, J = 8.3 Hz, 2H), 7.69 (d, J = 8.2 Hz, 2H), 5.89-5.79 (m, 1H), 5.09-5.00 (m, 2H), 4.37 (t, J = 6.6 Hz, 2H), 2.25-2.19 (m, 2H), 1.92-1.85 (m, 2H) | null | [('d', ['8.3Hz'], '2H', 8.15, 8.15), ('d', ['8.2Hz'], '2H', 7.69, 7.69), ('m', [], '1H', 5.89, 5.79), ('m', [], '2H', 5.09, 5.0), ('t', ['6.6Hz'], '2H', 4.37, 4.37), ('m', [], '2H', 2.25, 2.19), ('m', [], '2H', 1.92, 1.85)] | 13 | 7 | 13 |
10.1039_c8sc03730b | C(c1ccc(C(=O)OCCCC=C)cc1)(F)(F)F | 19 | 19 | [0.58159242 0.66328129 0.80252027 0.72421881] | [0.14857395 0.75078128 0.84946742 0.89453132] | 13C NMR | 101 MHz | CDCl3 | 165.5, 137.4, 134.5 (q, J = 32.3 Hz), 133.8, 130.1, 125.5 (q, J = 3.7 Hz), 123.8 (q, J = 273.7 Hz), 115.6, 65.0, 30.2, 27.9 | null | [(165.5, None, None), (137.4, None, None), (134.5, 'q', 32.3), (133.8, None, None), (130.1, None, None), (125.5, 'q', 3.7), (123.8, 'q', 273.7), (115.6, None, None), (65.0, None, None), (30.2, None, None), (27.9, None, None)] | 13 | 11 | 11 |
10.1039_c8sc03730b | C(c1ccc(C(=O)OCCCC=C)cc1)(F)(F)F | 19 | 19 | [0.58159242 0.66328129 0.80252027 0.72421881] | [0.14857395 0.75078128 0.84946742 0.89453132] | 19F NMR | 376 MHz | CDCl3 | -63.03 | null | [(-63.03, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | O(c1ccc(C(=O)OCCCC=C)cc1)C(F)(F)F | 20 | 20 | [0.5799355 0.3121094 0.82185145 0.37304691] | [0.1474693 0.39765626 0.84946742 0.58281253] | 1H NMR | 400 MHz | CDCl3 | 8.10 (d, J = 8.8 Hz, 2H), 7.27 (d, J = 8.6 Hz, 2H), 5.90-5.80 (m, 1H), 5.10-5.00 (m, 2H), 4.35 (t, J = 6.6 Hz, 2H), 2.25-2.19 (m, 2H), 1.95-1.83 (m, 2H) | null | [('d', ['8.8Hz'], '2H', 8.1, 8.1), ('d', ['8.6Hz'], '2H', 7.27, 7.27), ('m', [], '1H', 5.9, 5.8), ('m', [], '2H', 5.1, 5.0), ('t', ['6.6Hz'], '2H', 4.35, 4.35), ('m', [], '2H', 2.25, 2.19), ('m', [], '2H', 1.95, 1.83)] | 13 | 7 | 13 |
10.1039_c8sc03730b | O(c1ccc(C(=O)OCCCC=C)cc1)C(F)(F)F | 20 | 20 | [0.5799355 0.3121094 0.82185145 0.37304691] | [0.1474693 0.39765626 0.84946742 0.58281253] | 13C NMR | 101 MHz | CDCl3 | 165.5, 152.7, 137.5, 131.7, 129.0, 120.4 (q, J = 258.4 Hz), 120.4, 115.6, 64.8, 30.3, 28.0 | null | [(165.5, None, None), (152.7, None, None), (137.5, None, None), (131.7, None, None), (129.0, None, None), (120.4, 'q', 258.4), (120.4, None, None), (115.6, None, None), (64.8, None, None), (30.3, None, None), (28.0, None, None)] | 13 | 11 | 11 |
10.1039_c8sc03730b | O(c1ccc(C(=O)OCCCC=C)cc1)C(F)(F)F | 20 | 20 | [0.5799355 0.3121094 0.82185145 0.37304691] | [0.1474693 0.39765626 0.84946742 0.58281253] | 19F NMR | 376 MHz | CDCl3 | -53.36 | null | [(-53.36, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | C=CCCCOC(=O)c1ccc(F)nc1 | 21 | 21 | [0.57551694 0.45156251 0.78981691 0.51250003] | [0.14802163 0.53515629 0.84946742 0.72109376] | 1H NMR | 400 MHz | CDCl3 | 8.87 (d, J = 2.4 Hz, 1H), 8.41-8.37 (m, 1H), 7.00 (dd, J = 8.5, 2.8 Hz, 1H), 5.87-5.77 (m, 1H), 5.08-4.98 (m, 2H), 4.35 (t, J = 6.6 Hz, 2H), 2.23-2.17 (m, 2H), 1.93-1.83 (m, 2H) | null | [('d', ['2.4Hz'], '1H', 8.87, 8.87), ('m', [], '1H', 8.41, 8.37), ('dd', ['8.5Hz', '2.8Hz'], '1H', 7.0, 7.0), ('m', [], '1H', 5.87, 5.77), ('m', [], '2H', 5.08, 4.98), ('t', ['6.6Hz'], '2H', 4.35, 4.35), ('m', [], '2H', 2.23, 2.17), ('m', [], '2H', 1.93, 1.83)] | 12 | 8 | 12 |
10.1039_c8sc03730b | C=CCCCOC(=O)c1ccc(F)nc1 | 21 | 21 | [0.57551694 0.45156251 0.78981691 0.51250003] | [0.14802163 0.53515629 0.84946742 0.72109376] | 13C NMR | 101 MHz | CDCl3 | 165.9 (d, J = 245.5 Hz), 164.3, 150.4 (d, J = 16.6 Hz), 142.7 (d, J = 9.3 Hz), 137.3, 124.8 (d, J = 4.4 Hz), 115.7, 109.6 (d, J = 37.5 Hz), 66.1, 30.2, 27.9 | null | [(165.9, 'd', 245.5), (164.3, None, None), (150.4, 'd', 16.6), (142.7, 'd', 9.3), (137.3, None, None), (124.8, 'd', 4.4), (115.7, None, None), (109.6, 'd', 37.5), (66.1, None, None), (30.2, None, None), (27.9, None, None)] | 11 | 11 | 11 |
10.1039_c8sc03730b | C=CCCCOC(=O)c1ccc(F)nc1 | 21 | 21 | [0.57551694 0.45156251 0.78981691 0.51250003] | [0.14802163 0.53515629 0.84946742 0.72109376] | 19F NMR | 376 MHz | CDCl3 | -63.53 | null | [(-63.53, None, None)] | 1 | 1 | 1 |
10.1039_c8sc03730b | C=CCCCOC(=O)c1cn(C)c2ccccc12 | 22 | 22 | [0.57109837 0.12148438 0.78539834 0.19199219] | [0.14802163 0.20859375 0.84946742 0.39375001] | 1H NMR | 400 MHz | CDCl3 | 8.21-8.15 (m, 1H), 7.78 (s, 1H), 7.38-7.27 (m, 3H), 5.94-5.84 (m, 1H), 5.13-5.02 (m, 2H), 4.36 (t, J = 6.6 Hz, 2H), 3.82 (s, 3H), 2.29-2.24 (m, 2H), 1.96-1.87 (m, 2H) | null | [('m', [], '1H', 8.21, 8.15), ('s', [], '1H', 7.78, 7.78), ('m', [], '3H', 7.38, 7.27), ('m', [], '1H', 5.94, 5.84), ('m', [], '2H', 5.13, 5.02), ('t', ['6.6Hz'], '2H', 4.36, 4.36), ('s', [], '3H', 3.82, 3.82), ('m', [], '2H', 2.29, 2.24), ('m', [], '2H', 1.96, 1.87)] | 17 | 11 | 17 |
10.1039_c8sc03730b | C=CCCCOC(=O)c1cn(C)c2ccccc12 | 22 | 22 | [0.57109837 0.12148438 0.78539834 0.19199219] | [0.14802163 0.20859375 0.84946742 0.39375001] | 13C NMR | 101 MHz | CDCl3 | 165.2, 137.8, 137.3, 135.3, 126.7, 122.8, 121.9, 121.7, 115.3, 109.9, 107.2, 63.2, 33.5, 30.4, 28.3 | null | [(165.2, None, None), (137.8, None, None), (137.3, None, None), (135.3, None, None), (126.7, None, None), (122.8, None, None), (121.9, None, None), (121.7, None, None), (115.3, None, None), (109.9, None, None), (107.2, None, None), (63.2, None, None), (33.5, None, None), (30.4, None, None), (28.3, None, None)] | 15 | 15 | 15 |
10.1039_c8sc03730b | C=CCCCOC(=O)c1ccc(Br)s1 | 22 | 22 | [0.58656333 0.58515629 0.80970038 0.63671875] | [0.1474693 0.66953131 0.84946742 0.85390626] | 1H NMR | 400 MHz | CDCl3 | 7.54 (d, J = 4.0 Hz, 1H), 7.06 (d, J = 4.0 Hz, 1H), 5.87-5.76 (m, 1H), 5.09-5.00 (m, 2H), 4.28 (t, J = 6.6 Hz, 2H), 2.22-2.14 (m, 2H), 1.90-1.78 (m, 2H) | null | [('d', ['4.0Hz'], '1H', 7.54, 7.54), ('d', ['4.0Hz'], '1H', 7.06, 7.06), ('m', [], '1H', 5.87, 5.76), ('m', [], '2H', 5.09, 5.0), ('t', ['6.6Hz'], '2H', 4.28, 4.28), ('m', [], '2H', 2.22, 2.14), ('m', [], '2H', 1.9, 1.78)] | 11 | 7 | 11 |
10.1039_c8sc03730b | C=CCCCOC(=O)c1ccc(Br)s1 | 22 | 22 | [0.58656333 0.58515629 0.80970038 0.63671875] | [0.1474693 0.66953131 0.84946742 0.85390626] | 13C NMR | 101 MHz | CDCl3 | 161.2, 137.4, 135.1, 133.7, 131.0, 120.2, 115.6, 64.9, 30.2, 27.9 | null | [(161.2, None, None), (137.4, None, None), (135.1, None, None), (133.7, None, None), (131.0, None, None), (120.2, None, None), (115.6, None, None), (64.9, None, None), (30.2, None, None), (27.9, None, None)] | 10 | 10 | 10 |
10.1039_c8sc03730b | C=CCCCCOc1ccc(OC)cc1 | 24 | 24 | [0.56115661 0.35859376 0.80196793 0.40234379] | [0.1474693 0.43007814 0.85057205 0.67070315] | 1H NMR | 400 MHz | CDCl3 | 6.89-6.77 (m, 4H), 5.88-5.78 (m, 1H), 5.06-4.96 (m, 2H), 3.92 (t, J = 6.5 Hz, 2H), 3.77 (s, 3H), 2.17-2.09 (m, 2H), 1.83-1.75 (m, 2H), 1.60-1.50 (m, 2H) | null | [('m', [], '4H', 6.89, 6.77), ('m', [], '1H', 5.88, 5.78), ('m', [], '2H', 5.06, 4.96), ('t', ['6.5Hz'], '2H', 3.92, 3.92), ('s', [], '3H', 3.77, 3.77), ('m', [], '2H', 2.17, 2.09), ('m', [], '2H', 1.83, 1.75), ('m', [], '2H', 1.6, 1.5)] | 18 | 9 | 18 |
10.1039_c8sc03730b | C=CCCCCOc1ccc(OC)cc1 | 24 | 24 | [0.56115661 0.35859376 0.80196793 0.40234379] | [0.1474693 0.43007814 0.85057205 0.67070315] | 13C NMR | 101 MHz | CDCl3 | 153.8, 153.4, 138.7, 115.5, 114.8, 114.7, 68.5, 55.9, 33.6, 29.0, 25.5 | null | [(153.8, None, None), (153.4, None, None), (138.7, None, None), (115.5, None, None), (114.8, None, None), (114.7, None, None), (68.5, None, None), (55.9, None, None), (33.6, None, None), (29.0, None, None), (25.5, None, None)] | 13 | 11 | 11 |
10.1039_c8sc03730b | CC(C)(C)c1ccc(OCCCCC=C)cc1 | 24 | 24 | [0.55452879 0.70976565 0.78429371 0.7519532 ] | [0.14857395 0.77578126 0.84946742 0.88515626] | 1H NMR | 400 MHz | CDCl3 | 7.35-7.28 (m, 2H), 6.88-6.81 (m, 2H), 5.90-5.79 (m, 1H), 5.07-4.97 (m, 2H), 3.96 (t, J = 6.5 Hz, 2H), 2.17-2.10 (m, 2H), 1.84-1.77 (m, 2H), 1.62-1.54 (m, 2H), 1.31 (s, 9H) | null | [('m', [], '2H', 7.35, 7.28), ('m', [], '2H', 6.88, 6.81), ('m', [], '1H', 5.9, 5.79), ('m', [], '2H', 5.07, 4.97), ('t', ['6.5Hz'], '2H', 3.96, 3.96), ('m', [], '2H', 2.17, 2.1), ('m', [], '2H', 1.84, 1.77), ('m', [], '2H', 1.62, 1.54), ('s', [], '9H', 1.31, 1.31)] | 24 | 9 | 24 |
10.1039_c8sc03730b | CC(C)(C)c1ccc(OCCCCC=C)cc1 | 24 | 24 | [0.55452879 0.70976565 0.78429371 0.7519532 ] | [0.14857395 0.77578126 0.84946742 0.88515626] | 13C NMR | 101 MHz | CDCl3 | 156.9, 143.3, 138.7, 126.3, 114.8, 114.0, 67.8, 34.2, 33.6, 31.7, 29.0, 25.5 | null | [(156.9, None, None), (143.3, None, None), (138.7, None, None), (126.3, None, None), (114.8, None, None), (114.0, None, None), (67.8, None, None), (34.2, None, None), (33.6, None, None), (31.7, None, None), (29.0, None, None), (25.5, None, None)] | 16 | 12 | 12 |
10.1039_c8sc03730b | C=CCCCCOc1ccccc1 | 25 | 25 | [0.55673805 0.31953126 0.74894523 0.35781251] | [0.1474693 0.38808595 0.85001971 0.51640628] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.26 (m, 2H), 6.98-6.88 (m, 3H), 5.90-5.80 (m, 1H), 5.08-4.97 (m, 2H), 3.98 (t, J = 6.5 Hz, 2H), 2.19-2.10 (m, 2H), 1.86-1.78 (m, 2H), 1.64-1.54 (m, 2H) | null | [('m', [], '2H', 7.33, 7.26), ('m', [], '3H', 6.98, 6.88), ('m', [], '1H', 5.9, 5.8), ('m', [], '2H', 5.08, 4.97), ('t', ['6.5Hz'], '2H', 3.98, 3.98), ('m', [], '2H', 2.19, 2.1), ('m', [], '2H', 1.86, 1.78), ('m', [], '2H', 1.64, 1.54)] | 16 | 9 | 16 |
10.1039_c8sc03730b | C=CCCCCOc1ccccc1 | 25 | 25 | [0.55673805 0.31953126 0.74894523 0.35781251] | [0.1474693 0.38808595 0.85001971 0.51640628] | 13C NMR | 101 MHz | CDCl3 | 159.2, 138.7, 129.5, 120.6, 114.9, 114.6, 67.7, 33.6, 28.9, 25.5 | null | [(159.2, None, None), (138.7, None, None), (129.5, None, None), (120.6, None, None), (114.9, None, None), (114.6, None, None), (67.7, None, None), (33.6, None, None), (28.9, None, None), (25.5, None, None)] | 12 | 10 | 10 |
10.1039_c8sc03730b | C=CCCCCOc1ccc(F)cc1 | 25 | 25 | [0.55784273 0.71406254 0.77435195 0.75625001] | [0.14691699 0.78359376 0.84946742 0.87265631] | 1H NMR | 400 MHz | CDCl3 | 7.02-6.92 (m, 2H), 6.86-6.79 (m, 2H), 5.88-5.78 (m, 1H), 5.07-4.96 (m, 2H), 3.92 (t, J = 6.5 Hz, 2H), 2.18-2.08 (m, 2H), 1.84-1.73 (m, 2H), 1.63-1.52 (m, 2H) | null | [('m', [], '2H', 7.02, 6.92), ('m', [], '2H', 6.86, 6.79), ('m', [], '1H', 5.88, 5.78), ('m', [], '2H', 5.07, 4.96), ('t', ['6.5Hz'], '2H', 3.92, 3.92), ('m', [], '2H', 2.18, 2.08), ('m', [], '2H', 1.84, 1.73), ('m', [], '2H', 1.63, 1.52)] | 15 | 8 | 15 |
10.1039_c8sc03730b | C=CCCCCOc1ccc(F)cc1 | 25 | 25 | [0.55784273 0.71406254 0.77435195 0.75625001] | [0.14691699 0.78359376 0.84946742 0.87265631] | 13C NMR | 101 MHz | CDCl3 | 157.3 (d, J = 237.7 Hz), 155.3 (d, J = 1.8 Hz), 138.6, 115.9 (d, J = 23.0 Hz), 115.5 (d, J = 8.0 Hz), 114.9, 68.5, 33.6, 28.9, 25.4 | null | [(157.3, 'd', 237.7), (155.3, 'd', 1.8), (138.6, None, None), (115.9, 'd', 23.0), (115.5, 'd', 8.0), (114.9, None, None), (68.5, None, None), (33.6, None, None), (28.9, None, None), (25.4, None, None)] | 12 | 10 | 10 |
10.1039_c8sc03730b | C=CCCCCOc1ccc(F)cc1 | 25 | 25 | [0.55784273 0.71406254 0.77435195 0.75625001] | [0.14691699 0.78359376 0.84946742 0.87265631] | 19F NMR | 376 MHz | CDCl3 | -125.49 | null | [(-125.49, None, None)] | 1 | 1 | 1 |
10.1039_c8sc03730b | C=CCCCCOc1ccc(Cl)cc1 | 26 | 26 | [0.55784273 0.33828126 0.78097977 0.38046877] | [0.1474693 0.40664064 0.84946742 0.53476565] | 1H NMR | 400 MHz | CDCl3 | 7.25-7.19 (m, 2H), 6.86-6.79 (m, 2H), 5.89-5.79 (m, 1H), 5.06-4.97 (m, 2H), 3.93 (t, J = 6.5 Hz, 2H), 2.18-2.09 (m, 2H), 1.83-1.76 (m, 2H), 1.63-1.50 (m, 2H) | null | [('m', [], '2H', 7.25, 7.19), ('m', [], '2H', 6.86, 6.79), ('m', [], '1H', 5.89, 5.79), ('m', [], '2H', 5.06, 4.97), ('t', ['6.5Hz'], '2H', 3.93, 3.93), ('m', [], '2H', 2.18, 2.09), ('m', [], '2H', 1.83, 1.76), ('m', [], '2H', 1.63, 1.5)] | 15 | 8 | 15 |
10.1039_c8sc03730b | C=CCCCCOc1ccc(Cl)cc1 | 26 | 26 | [0.55784273 0.33828126 0.78097977 0.38046877] | [0.1474693 0.40664064 0.84946742 0.53476565] | 13C NMR | 101 MHz | CDCl3 | 157.9, 138.6, 129.4, 125.4, 115.8, 114.9, 68.2, 33.5, 28.7, 25.4 | null | [(157.9, None, None), (138.6, None, None), (129.4, None, None), (125.4, None, None), (115.8, None, None), (114.9, None, None), (68.2, None, None), (33.5, None, None), (28.7, None, None), (25.4, None, None)] | 12 | 10 | 10 |
10.1039_c8sc03730b | C=CCCCCOc1cccc(Br)c1 | 26 | 26 | [0.55563342 0.72890626 0.77877052 0.76953132] | [0.14802163 0.7988282 0.84946742 0.88906251] | 1H NMR | 400 MHz | CDCl3 | 7.16-7.11 (m, 1H), 7.08-7.05 (m, 2H), 6.87-6.81 (m, 1H), 5.89-5.77 (m, 1H), 5.08-4.96 (m, 2H), 3.94 (t, J = 6.4 Hz, 2H), 2.17-2.10 (m, 2H), 1.84-1.74 (m, 2H), 1.63-1.52 (m, 2H) | null | [('m', [], '1H', 7.16, 7.11), ('m', [], '2H', 7.08, 7.05), ('m', [], '1H', 6.87, 6.81), ('m', [], '1H', 5.89, 5.77), ('m', [], '2H', 5.08, 4.96), ('t', ['6.4Hz'], '2H', 3.94, 3.94), ('m', [], '2H', 2.17, 2.1), ('m', [], '2H', 1.84, 1.74), ('m', [], '2H', 1.63, 1.52)] | 15 | 10 | 15 |
10.1039_c8sc03730b | C=CCCCCOc1cccc(Br)c1 | 26 | 26 | [0.55563342 0.72890626 0.77877052 0.76953132] | [0.14802163 0.7988282 0.84946742 0.88906251] | 13C NMR | 101 MHz | CDCl3 | 160.0, 138.6, 130.6, 123.7, 122.9, 117.8, 115.0, 113.7, 68.1, 33.5, 28.7, 25.4 | null | [(160.0, None, None), (138.6, None, None), (130.6, None, None), (123.7, None, None), (122.9, None, None), (117.8, None, None), (115.0, None, None), (113.7, None, None), (68.1, None, None), (33.5, None, None), (28.7, None, None), (25.4, None, None)] | 12 | 12 | 12 |
10.1039_c8sc03730b | C=CCOCCc1ccc(I)cc1 | 27 | 27 | [0.58766796 0.32187502 0.77987515 0.36250001] | [0.1474693 0.39101564 0.84891508 0.57617191] | 1H NMR | 400 MHz | CDCl3 | 7.62-7.59 (m, 2H), 7.00-6.98 (m, 2H), 5.94-5.84 (m, 1H), 5.28-5.14 (m, 2H), 3.98 (dt, J = 5.5 Hz, 1.2 Hz, 2H), 3.62 (t, J = 6.9 Hz, 2H), 2.84 (t, J = 7.0 Hz, 2H) | null | [('m', [], '2H', 7.62, 7.59), ('m', [], '2H', 7.0, 6.98), ('m', [], '1H', 5.94, 5.84), ('m', [], '2H', 5.28, 5.14), ('dt', ['5.5Hz', '1.2Hz'], '2H', 3.98, 3.98), ('t', ['6.9Hz'], '2H', 3.62, 3.62), ('t', ['7.0Hz'], '2H', 2.84, 2.84)] | 13 | 7 | 13 |
10.1039_c8sc03730b | C=CCOCCc1ccc(I)cc1 | 27 | 27 | [0.58766796 0.32187502 0.77987515 0.36250001] | [0.1474693 0.39101564 0.84891508 0.57617191] | 13C NMR | 101 MHz | CDCl3 | 138.8, 137.5, 134.8, 131.1, 117.1, 91.5, 72.0, 70.8, 36.0 | null | [(138.8, None, None), (137.5, None, None), (134.8, None, None), (131.1, None, None), (117.1, None, None), (91.5, None, None), (72.0, None, None), (70.8, None, None), (36.0, None, None)] | 11 | 9 | 9 |
10.1039_c8sc03730b | C=CCCCCOc1ccc(C(F)(F)F)cc1 | 27 | 27 | [0.55342416 0.77500006 0.78650297 0.82109378] | [0.14802163 0.84375007 0.84946742 0.89687501] | 1H NMR | 400 MHz | CDCl3 | 7.54 (d, J = 8.7 Hz, 2H), 6.95 (d, J = 8.7 Hz, 2H), 5.89-5.79 (m, 1H), 5.08-4.98 (m, 2H), 4.00 (t, J = 6.4 Hz, 2H), 2.17-2.12 (m, 2H), 1.87-1.78 (m, 2H), 1.65-1.54 (m, 2H) | null | [('d', ['8.7Hz'], '2H', 7.54, 7.54), ('d', ['8.7Hz'], '2H', 6.95, 6.95), ('m', [], '1H', 5.89, 5.79), ('m', [], '2H', 5.08, 4.98), ('t', ['6.4Hz'], '2H', 4.0, 4.0), ('m', [], '2H', 2.17, 2.12), ('m', [], '2H', 1.87, 1.78), ('m', [], '2H', 1.65, 1.54)] | 15 | 8 | 15 |
10.1039_c8sc03730b | C=CCCCCOc1ccc(C(F)(F)F)cc1 | 27 | 27 | [0.55342416 0.77500006 0.78650297 0.82109378] | [0.14802163 0.84375007 0.84946742 0.89687501] | 13C NMR | 101 MHz | CDCl3 | 161.7, 138.5, 127.0 (q, J = 3.9 Hz), 124.6 (q, J = 272.0 Hz), 122.8 (q, J = 32.7 Hz), 115.0, 114.5, 68.1, 33.5, 28.7, 25.4 | null | [(161.7, None, None), (138.5, None, None), (127.0, 'q', 3.9), (124.6, 'q', 272.0), (122.8, 'q', 32.7), (115.0, None, None), (114.5, None, None), (68.1, None, None), (33.5, None, None), (28.7, None, None), (25.4, None, None)] | 13 | 11 | 11 |
10.1039_c8sc03730b | C=CCCCCOc1ccc(C(F)(F)F)cc1 | 27 | 27 | [0.55342416 0.77500006 0.78650297 0.82109378] | [0.14802163 0.84375007 0.84946742 0.89687501] | 19F NMR | 376 MHz | CDCl3 | -62.90 | null | [(-62.9, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | CC(=O)c1ccc(OCCCCC=C)cc1 | 28 | 28 | [0.56612752 0.39765626 0.79147388 0.44218753] | [0.14802163 0.46718751 0.85388599 0.61406253] | 1H NMR | 400 MHz | CDCl3 | 7.94-7.88 (m, 2H), 6.94-6.86 (m, 2H), 5.87-5.76 (m, 1H), 5.06-4.94 (m, 2H), 4.01 (t, J = 6.5 Hz, 2H), 2.54 (s, 3H), 2.17-2.07 (m, 2H), 1.85-1.78 (m, 2H), 1.62-1.51 (m, 2H) | null | [('m', [], '2H', 7.94, 7.88), ('m', [], '2H', 6.94, 6.86), ('m', [], '1H', 5.87, 5.76), ('m', [], '2H', 5.06, 4.94), ('t', ['6.5Hz'], '2H', 4.01, 4.01), ('s', [], '3H', 2.54, 2.54), ('m', [], '2H', 2.17, 2.07), ('m', [], '2H', 1.85, 1.78), ('m', [], '2H', 1.62, 1.51)] | 18 | 9 | 18 |
10.1039_c8sc03730b | CC(=O)c1ccc(OCCCCC=C)cc1 | 28 | 28 | [0.56612752 0.39765626 0.79147388 0.44218753] | [0.14802163 0.46718751 0.85388599 0.61406253] | 13C NMR | 101 MHz | CDCl3 | 196.8, 163.1, 138.4, 130.7, 130.2, 115.0, 114.2, 68.1, 33.5, 28.6, 26.4, 25.3 | null | [(196.8, None, None), (163.1, None, None), (138.4, None, None), (130.7, None, None), (130.2, None, None), (115.0, None, None), (114.2, None, None), (68.1, None, None), (33.5, None, None), (28.6, None, None), (26.4, None, None), (25.3, None, None)] | 14 | 12 | 12 |
10.1039_c8sc03730b | C=CCCCCOc1ccc(C#N)cc1 | 28 | 28 | [0.55563342 0.81328128 0.78429371 0.85703131] | [0.14857395 0.88281257 0.84781045 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 7.58-7.54 (m, 2H), 6.94-6.91 (m, 2H), 5.86-5.78 (m, 1H), 5.06-4.96 (m, 2H), 4.00 (t, J = 6.4 Hz, 2H), 2.15-2.10 (m, 2H), 1.86-1.78 (m, 2H), 1.61-1.51 (m, 2H) | null | [('m', [], '2H', 7.58, 7.54), ('m', [], '2H', 6.94, 6.91), ('m', [], '1H', 5.86, 5.78), ('m', [], '2H', 5.06, 4.96), ('t', ['6.4Hz'], '2H', 4.0, 4.0), ('m', [], '2H', 2.15, 2.1), ('m', [], '2H', 1.86, 1.78), ('m', [], '2H', 1.61, 1.51)] | 15 | 8 | 15 |
10.1039_c8sc03730b | C=CCCCCOc1ccc(C#N)cc1 | 28 | 28 | [0.55563342 0.81328128 0.78429371 0.85703131] | [0.14857395 0.88281257 0.84781045 0.89531253] | 13C NMR | 101 MHz | CDCl3 | 162.5, 138.4, 134.1, 119.4, 115.3, 115.1, 103.7, 68.3, 33.4, 28.5, 25.3 | null | [(162.5, None, None), (138.4, None, None), (134.1, None, None), (119.4, None, None), (115.3, None, None), (115.1, None, None), (103.7, None, None), (68.3, None, None), (33.4, None, None), (28.5, None, None), (25.3, None, None)] | 13 | 11 | 11 |
10.1039_c8sc03730b | C=CCCCCOc1cccc([N+](=O)[O-])c1 | 29 | 29 | [0.55176719 0.41718751 0.78926457 0.45625001] | [0.14802163 0.48632816 0.84946742 0.61445317] | 1H NMR | 400 MHz | CDCl3 | 7.81-7.78 (m, 1H), 7.70 (t, J = 2.3 Hz, 1H), 7.41 (t, J = 8.2 Hz, 1H), 7.22-7.19 (m, 1H), 5.87-5.77 (m, 1H), 5.06-4.96 (m, 2H), 4.03 (t, J = 6.4 Hz, 2H), 2.17-2.09 (m, 2H), 1.87-1.80 (m, 2H), 1.65-1.52 (m, 2H) | null | [('m', [], '1H', 7.81, 7.78), ('t', ['2.3Hz'], '1H', 7.7, 7.7), ('t', ['8.2Hz'], '1H', 7.41, 7.41), ('m', [], '1H', 7.22, 7.19), ('m', [], '1H', 5.87, 5.77), ('m', [], '2H', 5.06, 4.96), ('t', ['6.4Hz'], '2H', 4.03, 4.03), ('m', [], '2H', 2.17, 2.09), ('m', [], '2H', 1.87, 1.8), ('m', [], '2H', 1.65, 1.52)] | 15 | 10 | 15 |
10.1039_c8sc03730b | C=CCCCCOc1cccc([N+](=O)[O-])c1 | 29 | 29 | [0.55176719 0.41718751 0.78926457 0.45625001] | [0.14802163 0.48632816 0.84946742 0.61445317] | 13C NMR | 101 MHz | CDCl3 | 159.7, 149.3, 138.4, 130.0, 121.8, 115.7, 115.1, 108.7, 68.6, 33.4, 28.5, 25.3 | null | [(159.7, None, None), (149.3, None, None), (138.4, None, None), (130.0, None, None), (121.8, None, None), (115.7, None, None), (115.1, None, None), (108.7, None, None), (68.6, None, None), (33.4, None, None), (28.5, None, None), (25.3, None, None)] | 12 | 12 | 12 |
10.1039_c8sc03730b | c1(C(=O)c2ccc(OCCCCC=C)cc2)ccccc1 | 29 | 30 | [0.56557518 0.81093751 0.80859575 0.87343751] | [0.14691699 0.09101563 0.84946742 0.23789065] | 1H NMR | 400 MHz | CDCl3 | 7.77 (d, J = 8.6 Hz, 2H), 7.71 (d, J = 7.6 Hz, 2H), 7.50-7.46 (m, 1H), 7.41-7.38 (m, 2H), 6.89 (d, J = 8.7 Hz, 2H), 5.83-5.73 (m, 1H), 5.03-4.94 (m, 2H), 3.96 (t, J = 6.4 Hz, 2H), 2.08 (q, J = 7.1 Hz, 2H), 1.80-1.73 (m, 2H), 1.57-1.43 (m, 2H) | null | [('d', ['8.6Hz'], '2H', 7.77, 7.77), ('d', ['7.6Hz'], '2H', 7.71, 7.71), ('m', [], '1H', 7.5, 7.46), ('m', [], '2H', 7.41, 7.38), ('d', ['8.7Hz'], '2H', 6.89, 6.89), ('m', [], '1H', 5.83, 5.73), ('m', [], '2H', 5.03, 4.94), ('t', ['6.4Hz'], '2H', 3.96, 3.96), ('q', ['7.1Hz'], '2H', 2.08, 2.08), ('m', [], '2H', 1.8, 1.7... | 20 | 11 | 20 |
10.1039_c8sc03730b | c1(C(=O)c2ccc(OCCCCC=C)cc2)ccccc1 | 29 | 30 | [0.56557518 0.81093751 0.80859575 0.87343751] | [0.14691699 0.09101563 0.84946742 0.23789065] | 13C NMR | 101 MHz | CDCl3 | 195.0, 162.6, 138.1, 132.3, 131.6, 129.7, 129.5, 128.0, 114.7, 113.8, 67.8, 33.2, 28.4, 25.1 | null | [(195.0, None, None), (162.6, None, None), (138.1, None, None), (132.3, None, None), (131.6, None, None), (129.7, None, None), (129.5, None, None), (128.0, None, None), (114.7, None, None), (113.8, None, None), (67.8, None, None), (33.2, None, None), (28.4, None, None), (25.1, None, None)] | 19 | 15 | 14 |
10.1039_c8sc03730b | C=CCCC(C)(O)c1ccccc1 | 30 | 30 | [0.60534217 0.45625001 0.7533638 0.51093754] | [0.1474693 0.53945314 0.84946742 0.66757818] | 1H NMR | 400 MHz | CDCl3 | 7.46-7.41 (m, 2H), 7.37-7.31 (m, 2H), 7.28-7.20 (m, 1H), 5.84-5.74 (m, 1H), 4.99-4.86 (m, 2H), 2.10-1.82 (m, 5H), 1.56 (s, 3H) | null | [('m', [], '2H', 7.46, 7.41), ('m', [], '2H', 7.37, 7.31), ('m', [], '1H', 7.28, 7.2), ('m', [], '1H', 5.84, 5.74), ('m', [], '2H', 4.99, 4.86), ('m', [], '5H', 2.1, 1.82), ('s', [], '3H', 1.56, 1.56)] | 16 | 9 | 16 |
10.1039_c8sc03730b | C=CCCC(C)(O)c1ccccc1 | 30 | 30 | [0.60534217 0.45625001 0.7533638 0.51093754] | [0.1474693 0.53945314 0.84946742 0.66757818] | 13C NMR | 101 MHz | CDCl3 | 147.8, 138.9, 128.3, 126.7, 124.9, 114.7, 74.9, 43.2, 30.5, 28.7 | null | [(147.8, None, None), (138.9, None, None), (128.3, None, None), (126.7, None, None), (124.9, None, None), (114.7, None, None), (74.9, None, None), (43.2, None, None), (30.5, None, None), (28.7, None, None)] | 12 | 10 | 10 |
10.1039_c8sc03730b | CCCCNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1 | 32 | 31 | [0.15105939 0.3746094 0.33719105 0.48164067] | [0.14802163 0.81484376 0.84946742 0.88671882] | 1H NMR | 400 MHz | CDCl3 | 7.85 (d, J = 16.1 Hz, 2H), 7.47 (d, J = 8.5 Hz, 2H), 7.17 (d, J = 7.9 Hz, 2H), 7.10 (d, J = 8.0 Hz, 2H), 6.75 (s, 1H), 4.37 (t, J = 6.0 Hz, 1H), 2.95 (q, J = 6.7 Hz, 2H), 2.38 (s, 3H), 1.50-1.38 (m, 2H), 1.33-1.24 (m, 2H), 0.86 (t, J = 7.3 Hz, 3H) | null | [('d', ['16.1Hz'], '2H', 7.85, 7.85), ('d', ['8.5Hz'], '2H', 7.47, 7.47), ('d', ['7.9Hz'], '2H', 7.17, 7.17), ('d', ['8.0Hz'], '2H', 7.1, 7.1), ('s', [], '1H', 6.75, 6.75), ('t', ['6.0Hz'], '1H', 4.37, 4.37), ('q', ['6.7Hz'], '2H', 2.95, 2.95), ('s', [], '3H', 2.38, 2.38), ('m', [], '2H', 1.5, 1.38), ('m', [], '2H', 1.... | 22 | 11 | 22 |
10.1039_c8sc03730b | CCCCNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1 | 32 | 31 | [0.15105939 0.3746094 0.33719105 0.48164067] | [0.14802163 0.81484376 0.84946742 0.88671882] | 13C NMR | 101 MHz | CDCl3 | 145.4, 144.2 (q, J = 38.7 Hz), 142.6, 139.9, 139.7, 129.9, 128.8, 128.2, 125.8, 125.7, 121.2 (q, J = 269.9 Hz), 106.4, 43.1, 31.7, 21.4, 19.8, 13.6 | null | [(145.4, None, None), (144.2, 'q', 38.7), (142.6, None, None), (139.9, None, None), (139.7, None, None), (129.9, None, None), (128.8, None, None), (128.2, None, None), (125.8, None, None), (125.7, None, None), (121.2, 'q', 269.9), (106.4, None, None), (43.1, None, None), (31.7, None, None), (21.4, None, None), (19.8, N... | 21 | 17 | 17 |
10.1039_c8sc03730b | CCCCNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1 | 32 | 31 | [0.15105939 0.3746094 0.33719105 0.48164067] | [0.14802163 0.81484376 0.84946742 0.88671882] | 19F NMR | 376 MHz | CDCl3 | -58.13 | null | [(-58.13, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | O=C(C1C=CC=CC=1)OCCCCC[Si](OCC)(OCC)OCC | 34 | 34 | [0.56060432 0.40937501 0.82792693 0.46562503] | [0.1474693 0.49609379 0.85057205 0.62109375] | 1H NMR | 400 MHz | CDCl3 | 8.04 (d, J = 8.0 Hz, 2H), 7.54 (t, J = 7.2 Hz, 1H), 7.43 (t, J = 7.5 Hz, 2H), 4.31 (t, J = 6.6 Hz, 2H), 3.81 (q, J = 7.0 Hz, 6H), 1.81-1.74 (m, 2H), 1.54-1.46 (m, 4H), 1.22 (t, J = 7.0 Hz, 9H), 0.69-0.63 (m, 2H) | null | [('d', ['8.0Hz'], '2H', 8.04, 8.04), ('t', ['7.2Hz'], '1H', 7.54, 7.54), ('t', ['7.5Hz'], '2H', 7.43, 7.43), ('t', ['6.6Hz'], '2H', 4.31, 4.31), ('q', ['7.0Hz'], '6H', 3.81, 3.81), ('m', [], '2H', 1.81, 1.74), ('m', [], '4H', 1.54, 1.46), ('t', ['7.0Hz'], '9H', 1.22, 1.22), ('m', [], '2H', 0.69, 0.63)] | 30 | 10 | 30 |
10.1039_c8sc03730b | O=C(C1C=CC=CC=1)OCCCCC[Si](OCC)(OCC)OCC | 34 | 34 | [0.56060432 0.40937501 0.82792693 0.46562503] | [0.1474693 0.49609379 0.85057205 0.62109375] | 13C NMR | 101 MHz | CDCl3 | 166.8, 132.9, 130.7, 129.7, 128.4, 65.2, 58.5, 29.7, 28.6, 22.7, 18.4, 10.6 | null | [(166.8, None, None), (132.9, None, None), (130.7, None, None), (129.7, None, None), (128.4, None, None), (65.2, None, None), (58.5, None, None), (29.7, None, None), (28.6, None, None), (22.7, None, None), (18.4, None, None), (10.6, None, None)] | 18 | 12 | 12 |
10.1039_c8sc03730b | [Si](CCCCCOC(=O)c1ccc(C)cc1)(OCC)(OCC)OCC | 34 | 34 | [0.56060432 0.80312501 0.84339189 0.85937507] | [0.22548444 0.88906251 0.75446843 0.90156254] | 1H NMR | 400 MHz | CDCl3 | 7.92 (d, J = 7.9 Hz, 2H), 7.22 (d, J = 7.8 Hz, 2H), 4.28 (t, J = 6.5 Hz, 2H), 3.81 (q, J = 6.9 Hz, 6H), 2.40 (s, 3H), 1.81-1.69 (m, 2H), 1.53-1.43 (m, 4H), 1.22 (t, J = 6.9 Hz, 9H), 0.71-0.61 (m, 2H) | null | [('d', ['7.9Hz'], '2H', 7.92, 7.92), ('d', ['7.8Hz'], '2H', 7.22, 7.22), ('t', ['6.5Hz'], '2H', 4.28, 4.28), ('q', ['6.9Hz'], '6H', 3.81, 3.81), ('s', [], '3H', 2.4, 2.4), ('m', [], '2H', 1.81, 1.69), ('m', [], '4H', 1.53, 1.43), ('t', ['6.9Hz'], '9H', 1.22, 1.22), ('m', [], '2H', 0.71, 0.61)] | 32 | 10 | 32 |
10.1039_c8sc03730b | [Si](CCCCCOC(=O)c1ccc(C)cc1)(OCC)(OCC)OCC | 34 | 34 | [0.56060432 0.80312501 0.84339189 0.85937507] | [0.22548444 0.88906251 0.75446843 0.90156254] | 13C NMR | 101 MHz | CDCl3 | 166.9, 143.5, 129.7, 129.1, 127.9, 65.0, 58.5, 29.6, 28.6, 22.7, 21.8, 18.4, 10.5 | null | [(166.9, None, None), (143.5, None, None), (129.7, None, None), (129.1, None, None), (127.9, None, None), (65.0, None, None), (58.5, None, None), (29.6, None, None), (28.6, None, None), (22.7, None, None), (21.8, None, None), (18.4, None, None), (10.5, None, None)] | 19 | 13 | 13 |
10.1039_c8sc03730b | C1(C=CC=CC=1)C1C=CC(C(OCCCCC[Si](OCC)(OCC)OCC)=O)=CC=1 | 35 | 35 | [0.55342416 0.37421876 0.84504885 0.43359379] | [0.1474693 0.46328126 0.85167668 0.60703127] | 1H NMR | 400 MHz | CDCl3 | 8.13-8.09 (m, 2H), 7.67-7.61 (m, 4H), 7.49-7.44 (m, 2H), 7.42-7.37 (m, 1H), 4.34 (t, J = 6.7 Hz, 2H), 3.83 (q, J = 7.0 Hz, 6H), 1.80 (m, 2H), 1.56-1.48 (m, 4H), 1.23 (t, J = 7.0 Hz, 9H), 0.72-0.64 (m, 2H) | null | [('m', [], '2H', 8.13, 8.09), ('m', [], '4H', 7.67, 7.61), ('m', [], '2H', 7.49, 7.44), ('m', [], '1H', 7.42, 7.37), ('t', ['6.7Hz'], '2H', 4.34, 4.34), ('q', ['7.0Hz'], '6H', 3.83, 3.83), ('m', [], '2H', 1.8, 1.8), ('m', [], '4H', 1.56, 1.48), ('t', ['7.0Hz'], '9H', 1.23, 1.23), ('m', [], '2H', 0.72, 0.64)] | 34 | 12 | 34 |
10.1039_c8sc03730b | C1(C=CC=CC=1)C1C=CC(C(OCCCCC[Si](OCC)(OCC)OCC)=O)=CC=1 | 35 | 35 | [0.55342416 0.37421876 0.84504885 0.43359379] | [0.1474693 0.46328126 0.85167668 0.60703127] | 13C NMR | 101 MHz | CDCl3 | 166.7, 145.6, 140.2, 130.2, 129.4, 129.0, 128.2, 127.4, 127.1, 65.2, 58.5, 29.7, 28.6, 22.8, 18.5, 10.6 | null | [(166.7, None, None), (145.6, None, None), (140.2, None, None), (130.2, None, None), (129.4, None, None), (129.0, None, None), (128.2, None, None), (127.4, None, None), (127.1, None, None), (65.2, None, None), (58.5, None, None), (29.7, None, None), (28.6, None, None), (22.8, None, None), (18.5, None, None), (10.6, Non... | 24 | 16 | 16 |
10.1039_c8sc03730b | [Si](CCCCCOC(=O)c1ccc(CCN=[N+]=[N-])cc1)(OCC)(OCC)OCC | 36 | 36 | [0.56502284 0.44453126 0.83565943 0.49609379] | [0.14802163 0.53750001 0.84891508 0.66328129] | 1H NMR | 400 MHz | CDCl3 | 7.99 (d, J = 8.2 Hz, 2H), 7.29 (d, J = 8.1 Hz, 2H), 4.30 (t, J = 6.6 Hz, 2H), 3.81 (q, J = 7.0 Hz, 6H), 3.54 (t, J = 7.1 Hz, 2H), 2.94 (t, J = 7.1 Hz, 2H), 1.80-1.73 (m, 2H), 1.51-1.46 (m, 4H), 1.22 (t, J = 7.0 Hz, 9H), 0.70-0.64 (m, 2H) | null | [('d', ['8.2Hz'], '2H', 7.99, 7.99), ('d', ['8.1Hz'], '2H', 7.29, 7.29), ('t', ['6.6Hz'], '2H', 4.3, 4.3), ('q', ['7.0Hz'], '6H', 3.81, 3.81), ('t', ['7.1Hz'], '2H', 3.54, 3.54), ('t', ['7.1Hz'], '2H', 2.94, 2.94), ('m', [], '2H', 1.8, 1.73), ('m', [], '4H', 1.51, 1.46), ('t', ['7.0Hz'], '9H', 1.22, 1.22), ('m', [], '2... | 33 | 11 | 33 |
10.1039_c8sc03730b | [Si](CCCCCOC(=O)c1ccc(CCN=[N+]=[N-])cc1)(OCC)(OCC)OCC | 36 | 36 | [0.56502284 0.44453126 0.83565943 0.49609379] | [0.14802163 0.53750001 0.84891508 0.66328129] | 13C NMR | 101 MHz | CDCl3 | 166.6, 143.4, 130.1, 128.9, 65.2, 58.5 52.2, 35.5, 29.6, 28.6, 22.7, 18.4, 10.5 | null | [(166.6, None, None), (58.5, None, None), (143.4, None, None), (130.1, None, None), (128.9, None, None), (65.2, None, None), (52.2, None, None), (35.5, None, None), (29.6, None, None), (28.6, None, None), (22.7, None, None), (18.4, None, None), (10.5, None, None)] | 20 | 14 | 13 |
10.1039_c8sc03730b | COc1cccc(C(=O)OCCCCC[Si](OCC)(OCC)OCC)c1 | 37 | 37 | [0.55784273 0.50703129 0.82516533 0.55546878] | [0.14691699 0.58203129 0.85222902 0.86015628] | 13C NMR | 101 MHz | CDCl3 | 166.3, 159.5, 131.7, 129.2, 121.8, 119.1, 114.0, 65.0, 58.2, 55.2, 29.4, 28.4, 22.5, 18.2, 10.3 | null | [(166.3, None, None), (159.5, None, None), (131.7, None, None), (129.2, None, None), (121.8, None, None), (119.1, None, None), (114.0, None, None), (65.0, None, None), (58.2, None, None), (55.2, None, None), (29.4, None, None), (28.4, None, None), (22.5, None, None), (18.2, None, None), (10.3, None, None)] | 19 | 15 | 15 |
10.1039_c8sc03730b | O=C(OCCCCC[Si](OCC)(OCC)OCC)c1ccc(F)cc1 | 38 | 38 | [0.56778444 0.11015625 0.81522357 0.16250001] | [0.1474693 0.18603517 0.85112439 0.46328126] | 1H NMR | 400 MHz | CDCl3 | 8.07-8.03 (m, 2H), 7.12-7.08 (m, 2H), 4.30 (t, J = 6.6 Hz, 2H), 3.81 (q, J = 8.0 Hz, 6H), 1.80-1.73 (m, 2H), 1.49-1.47 (m, 4H), 1.22 (t, J = 7.0 Hz, 9H), 0.66 (t, J = 7.6 Hz, 2H) | null | [('m', [], '2H', 8.07, 8.03), ('m', [], '2H', 7.12, 7.08), ('t', ['6.6Hz'], '2H', 4.3, 4.3), ('q', ['8.0Hz'], '6H', 3.81, 3.81), ('m', [], '2H', 1.8, 1.73), ('m', [], '4H', 1.49, 1.47), ('t', ['7.0Hz'], '9H', 1.22, 1.22), ('t', ['7.6Hz'], '2H', 0.66, 0.66)] | 29 | 9 | 29 |
10.1039_c8sc03730b | O=C(OCCCCC[Si](OCC)(OCC)OCC)c1ccc(F)cc1 | 38 | 38 | [0.56778444 0.11015625 0.81522357 0.16250001] | [0.1474693 0.18603517 0.85112439 0.46328126] | 13C NMR | 101 MHz | CDCl3 | 165.7 (d, J = 254.4 Hz), 165.7, 132.1 (d, J = 92.7 Hz), 126.8 (d, J = 3.0 Hz), 115.5 (d, J = 21.8 Hz), 65.2, 58.4, 29.5, 28.5, 22.7, 18.3, 10.5 | null | [(165.7, 'd', 254.4), (165.7, None, None), (132.1, 'd', 92.7), (126.8, 'd', 3.0), (115.5, 'd', 21.8), (65.2, None, None), (58.4, None, None), (29.5, None, None), (28.5, None, None), (22.7, None, None), (18.3, None, None), (10.5, None, None)] | 18 | 12 | 12 |
10.1039_c8sc03730b | O=C(OCCCCC[Si](OCC)(OCC)OCC)c1ccc(F)cc1 | 38 | 38 | [0.56778444 0.11015625 0.81522357 0.16250001] | [0.1474693 0.18603517 0.85112439 0.46328126] | 19F NMR | 376 MHz | CDCl3 | -106.01 | null | [(-106.01, None, None)] | 1 | 1 | 1 |
10.1039_c8sc03730b | O=C(OCCCCC[Si](OCC)(OCC)OCC)c1ccccc1Cl | 38 | 38 | [0.5694414 0.51328127 0.81688054 0.56640629] | [0.1474693 0.60078129 0.85057205 0.85937507] | 1H NMR | 400 MHz | CDCl3 | 7.82-7.80 (m, 1H), 7.46-7.38 (m, 2H), 7.33-7.29 (m, 1H), 4.33 (t, J = 6.6 Hz, 2H), 3.82 (q, J = 7.0 Hz, 6H), 1.82-1.75 (m, 2H), 1.52-1.48 (m, 4H), 1.23 (t, J = 7.0 Hz, 9H), 0.68-0.66 (m, 2H) | null | [('m', [], '1H', 7.82, 7.8), ('m', [], '2H', 7.46, 7.38), ('m', [], '1H', 7.33, 7.29), ('t', ['6.6Hz'], '2H', 4.33, 4.33), ('q', ['7.0Hz'], '6H', 3.82, 3.82), ('m', [], '2H', 1.82, 1.75), ('m', [], '4H', 1.52, 1.48), ('t', ['7.0Hz'], '9H', 1.23, 1.23), ('m', [], '2H', 0.68, 0.66)] | 29 | 11 | 29 |
10.1039_c8sc03730b | O=C(OCCCCC[Si](OCC)(OCC)OCC)c1ccccc1Cl | 38 | 38 | [0.5694414 0.51328127 0.81688054 0.56640629] | [0.1474693 0.60078129 0.85057205 0.85937507] | 13C NMR | 101 MHz | CDCl3 | 165.9, 133.6, 132.4, 131.4, 131.1, 130.6, 126.6, 65.7, 58.4, 29.5, 28.4, 22.6, 18.4, 10.5 | null | [(165.9, None, None), (133.6, None, None), (132.4, None, None), (131.4, None, None), (131.1, None, None), (130.6, None, None), (126.6, None, None), (65.7, None, None), (58.4, None, None), (29.5, None, None), (28.4, None, None), (22.6, None, None), (18.4, None, None), (10.5, None, None)] | 18 | 14 | 14 |
10.1039_c8sc03730b | [Si](CCCCCOC(=O)CCc1ccc(Br)cc1)(OCC)(OCC)OCC | 39 | 39 | [0.55894735 0.11191407 0.84173492 0.1640625 ] | [0.14802163 0.18486329 0.84836274 0.31054688] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.33 (m, 2H), 7.04-7.02 (m, 2H), 4.00 (t, J = 6.7 Hz, 2H), 3.77 (q, J = 7.0 Hz, 6H), 2.85 (t, J = 7.6 Hz, 2H), 2.55 (t, J = 7.6 Hz, 2H), 1.59-1.52 (m, 2H), 1.43-1.27 (m, 4H), 1.17 (t, J = 7.0 Hz, 9H), 0.62-0.56 (m, 2H) | null | [('m', [], '2H', 7.36, 7.33), ('m', [], '2H', 7.04, 7.02), ('t', ['6.7Hz'], '2H', 4.0, 4.0), ('q', ['7.0Hz'], '6H', 3.77, 3.77), ('t', ['7.6Hz'], '2H', 2.85, 2.85), ('t', ['7.6Hz'], '2H', 2.55, 2.55), ('m', [], '2H', 1.59, 1.52), ('m', [], '4H', 1.43, 1.27), ('t', ['7.0Hz'], '9H', 1.17, 1.17), ('m', [], '2H', 0.62, 0.5... | 33 | 11 | 33 |
10.1039_c8sc03730b | [Si](CCCCCOC(=O)CCc1ccc(Br)cc1)(OCC)(OCC)OCC | 39 | 39 | [0.55894735 0.11191407 0.84173492 0.1640625 ] | [0.14802163 0.18486329 0.84836274 0.31054688] | 13C NMR | 101 MHz | CDCl3 | 172.5, 139.5, 131.5, 130.1, 120.0, 64.6, 58.3, 35.6, 30.3, 29.3, 28.3, 22.5, 18.3, 10.3 | null | [(172.5, None, None), (139.5, None, None), (131.5, None, None), (130.1, None, None), (120.0, None, None), (64.6, None, None), (58.3, None, None), (35.6, None, None), (30.3, None, None), (29.3, None, None), (28.3, None, None), (22.5, None, None), (18.3, None, None), (10.3, None, None)] | 20 | 14 | 14 |
10.1039_c8sc03730b | [Si](CCCCCOC(=O)c1ccc(C(F)(F)F)cc1)(OCC)(OCC)OCC | 39 | 39 | [0.57054603 0.50664065 0.83565943 0.56132815] | [0.14691699 0.58203129 0.84946742 0.72578129] | 1H NMR | 400 MHz | CDCl3 | 8.12 (d, J = 8.1 Hz, 2H), 7.66 (d, J = 8.2 Hz, 2H), 4.32 (t, J = 6.6 Hz, 2H), 3.79 (q, J = 7.0 Hz, 6H), 1.80-1.73 (m, 2H), 1.48-1.46 (m, 4H), 1.19 (t, J = 7.0 Hz, 9H), 0.66-0.62 (m, 2H) | null | [('d', ['8.1Hz'], '2H', 8.12, 8.12), ('d', ['8.2Hz'], '2H', 7.66, 7.66), ('t', ['6.6Hz'], '2H', 4.32, 4.32), ('q', ['7.0Hz'], '6H', 3.79, 3.79), ('m', [], '2H', 1.8, 1.73), ('m', [], '4H', 1.48, 1.46), ('t', ['7.0Hz'], '9H', 1.19, 1.19), ('m', [], '2H', 0.66, 0.62)] | 29 | 9 | 29 |
10.1039_c8sc03730b | [Si](CCCCCOC(=O)c1ccc(C(F)(F)F)cc1)(OCC)(OCC)OCC | 39 | 39 | [0.57054603 0.50664065 0.83565943 0.56132815] | [0.14691699 0.58203129 0.84946742 0.72578129] | 13C NMR | 101 MHz | CDCl3 | 165.5, 134.4 (q, J = 33.3 Hz), 133.8, 130.0, 125.4 (q, J = 4.0 Hz), 123.7 (q, J = 273.7 Hz), 65.7, 58.4, 29.5, 28.4, 22.7, 18.4, 10.5 | null | [(165.5, None, None), (134.4, 'q', 33.3), (133.8, None, None), (130.0, None, None), (125.4, 'q', 4.0), (123.7, 'q', 273.7), (65.7, None, None), (58.4, None, None), (29.5, None, None), (28.4, None, None), (22.7, None, None), (18.4, None, None), (10.5, None, None)] | 19 | 13 | 13 |
10.1039_c8sc03730b | [Si](CCCCCOC(=O)c1ccc(C(F)(F)F)cc1)(OCC)(OCC)OCC | 39 | 39 | [0.57054603 0.50664065 0.83565943 0.56132815] | [0.14691699 0.58203129 0.84946742 0.72578129] | 19F NMR | 376 MHz | CDCl3 | -63.09 | null | [(-63.09, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | C(F)(F)(F)OC1C=CC(C(OCCCCC[Si](CC)(CC)OCC)=O)=CC=1 | 40 | 40 | [0.55563342 0.11806641 0.84615348 0.17568361] | [0.1474693 0.20429688 0.84891508 0.34726565] | 1H NMR | 400 MHz | CDCl3 | 8.11-8.07 (m, 2H), 7.30-7.23 (m, 2H), 4.32 (t, J = 6.6 Hz, 2H), 3.82 (q, J = 7.0 Hz, 6H), 1.81-1.74 (m, 2H), 1.53-1.47 (m, 4H), 1.22 (t, J = 7.0 Hz, 9H), 0.70-0.63 (m, 2H) | null | [('m', [], '2H', 8.11, 8.07), ('m', [], '2H', 7.3, 7.23), ('t', ['6.6Hz'], '2H', 4.32, 4.32), ('q', ['7.0Hz'], '6H', 3.82, 3.82), ('m', [], '2H', 1.81, 1.74), ('m', [], '4H', 1.53, 1.47), ('t', ['7.0Hz'], '9H', 1.22, 1.22), ('m', [], '2H', 0.7, 0.63)] | 29 | 11 | 29 |
10.1039_c8sc03730b | C(F)(F)(F)OC1C=CC(C(OCCCCC[Si](CC)(CC)OCC)=O)=CC=1 | 40 | 40 | [0.55563342 0.11806641 0.84615348 0.17568361] | [0.1474693 0.20429688 0.84891508 0.34726565] | 13C NMR | 101 MHz | CDCl3 | 165.6, 152.7 (q, J = 1.5 Hz), 131.7, 129.1, 120.4 (q, J = 258.5 Hz), 120.4, 65.5, 58.5, 29.6, 28.5, 22.7, 18.4, 10.6 | null | [(165.6, None, None), (152.7, 'q', 1.5), (131.7, None, None), (129.1, None, None), (120.4, 'q', 258.5), (120.4, None, None), (65.5, None, None), (58.5, None, None), (29.6, None, None), (28.5, None, None), (22.7, None, None), (18.4, None, None), (10.6, None, None)] | 19 | 15 | 13 |
10.1039_c8sc03730b | C(F)(F)(F)OC1C=CC(C(OCCCCC[Si](CC)(CC)OCC)=O)=CC=1 | 40 | 40 | [0.55563342 0.11806641 0.84615348 0.17568361] | [0.1474693 0.20429688 0.84891508 0.34726565] | 19F NMR | 376 MHz | CDCl3 | -58.64 | null | [(-58.64, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | O=C(OCCCCC[Si](OCC)(OCC)OCC)c1ccc2ccccc2c1 | 40 | 40 | [0.55176719 0.54531251 0.84339189 0.59843753] | [0.14691699 0.63320314 0.84946742 0.75898442] | 1H NMR | 400 MHz | CDCl3 | 8.58 (s, 1H), 8.06-8.03 (m, 1H), 7.91 (d, J = 7.9 Hz, 1H), 7.87-7.77 (m, 2H), 7.55-7.47 (m, 2H), 4.36 (t, J = 6.7 Hz, 2H), 3.81 (q, J = 7.0 Hz, 6H), 1.88-1.76 (m, 2H), 1.57-1.47 (m, 4H), 1.21 (t, J = 7.0 Hz, 9H), 0.70-0.65 (m, 2H) | null | [('s', [], '1H', 8.58, 8.58), ('m', [], '1H', 8.06, 8.03), ('d', ['7.9Hz'], '1H', 7.91, 7.91), ('m', [], '2H', 7.87, 7.77), ('m', [], '2H', 7.55, 7.47), ('t', ['6.7Hz'], '2H', 4.36, 4.36), ('q', ['7.0Hz'], '6H', 3.81, 3.81), ('m', [], '2H', 1.88, 1.76), ('m', [], '4H', 1.57, 1.47), ('t', ['7.0Hz'], '9H', 1.21, 1.21), (... | 32 | 14 | 32 |
10.1039_c8sc03730b | O=C(OCCCCC[Si](OCC)(OCC)OCC)c1ccc2ccccc2c1 | 40 | 40 | [0.55176719 0.54531251 0.84339189 0.59843753] | [0.14691699 0.63320314 0.84946742 0.75898442] | 13C NMR | 101 MHz | CDCl3 | 166.7, 135.4, 132.5, 130.9, 129.3, 128.1, 128.0, 127.7, 126.5, 125.2, 65.2, 58.3, 29.5, 28.5, 22.6, 18.3, 10.4 | null | [(166.7, None, None), (135.4, None, None), (132.5, None, None), (130.9, None, None), (129.3, None, None), (128.1, None, None), (128.0, None, None), (127.7, None, None), (126.5, None, None), (125.2, None, None), (65.2, None, None), (58.3, None, None), (29.5, None, None), (28.5, None, None), (22.6, None, None), (18.3, No... | 22 | 18 | 17 |
10.1039_c8sc03730b | O=C(OCCCCC[Si](OCC)(OCC)OCC)c1ccc(F)nc1 | 41 | 41 | [0.56336592 0.16796877 0.83068853 0.22421875] | [0.1474693 0.25937502 0.84836274 0.38515626] | 1H NMR | 400 MHz | CDCl3 | 8.86 (d, J = 2.4 Hz, 1H), 8.41-8.34 (m, 1H), 6.99 (dd, J = 8.5, 2.8 Hz, 1H), 4.33 (t, J = 6.7 Hz,2H), 3.80 (q, J = 7.0 Hz, 6H), 1.80-1.73 (m, 2H), 1.52-1.45 (m, 4H), 1.20 (t, J = 7.0 Hz, 9H), 0.66-0.61 (m, 2H) | null | [('d', ['2.4Hz'], '1H', 8.86, 8.86), ('m', [], '1H', 8.41, 8.34), ('dd', ['8.5Hz', '2.8Hz'], '1H', 6.99, 6.99), ('t', ['6.7Hz'], '2H', 4.33, 4.33), ('q', ['7.0Hz'], '6H', 3.8, 3.8), ('m', [], '2H', 1.8, 1.73), ('m', [], '4H', 1.52, 1.45), ('t', ['7.0Hz'], '9H', 1.2, 1.2), ('m', [], '2H', 0.66, 0.61)] | 28 | 10 | 28 |
10.1039_c8sc03730b | O=C(OCCCCC[Si](OCC)(OCC)OCC)c1ccc(F)nc1 | 41 | 41 | [0.56336592 0.16796877 0.83068853 0.22421875] | [0.1474693 0.25937502 0.84836274 0.38515626] | 13C NMR | 101 MHz | CDCl3 | 165.9 (d, J = 245.3 Hz), 164.4, 150.4 (d, J = 16.3 Hz), 142.6 (d, J = 9.3 Hz), 124.9 (d, J = 4.4 Hz), 109.6 (d, J = 37.4 Hz), 65.8, 58.5, 29.5, 28.4, 22.7, 18.4, 10.5 | null | [(165.9, 'd', 245.3), (164.4, None, None), (150.4, 'd', 16.3), (142.6, 'd', 9.3), (124.9, 'd', 4.4), (109.6, 'd', 37.4), (65.8, None, None), (58.5, None, None), (29.5, None, None), (28.4, None, None), (22.7, None, None), (18.4, None, None), (10.5, None, None)] | 17 | 13 | 13 |
10.1039_c8sc03730b | O=C(OCCCCC[Si](OCC)(OCC)OCC)c1ccc(F)nc1 | 41 | 41 | [0.56336592 0.16796877 0.83068853 0.22421875] | [0.1474693 0.25937502 0.84836274 0.38515626] | 19F NMR | 376 MHz | CDCl3 | -62.50 | null | [(-62.5, None, None)] | 1 | 1 | 1 |
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