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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_d3sc03081d | c1ccc(COc2ccc(OC3CCCO3)cc2)cc1 | 20 | 20 | [0.1516117 0.09453125 0.35017058 0.14238282] | [0.14802163 0.17480471 0.84946742 0.29785158] | 1H NMR | 500 MHz | CDCl3 | 7.45 (d, J = 7.1 Hz, 2H), 7.40 (t, J = 7.2 Hz, 2H), 7.34 (t, J = 7.2 Hz, 1H), 7.00 (dd, J = 6.7 Hz, 2.35 Hz, 2H), 6.92 (dd, J = 6.7 Hz, 2.35 Hz, 2H), 5.73 (d, J = 4.8 Hz, 1H), 5.03 (s, 2H), 4.10-4.05 (m, 1H), 3.98-3.94 (m, 1H), 2.20-1.91 (m, 4H) | null | [('d', ['7.1Hz'], '2H', 7.45, 7.45), ('t', ['7.2Hz'], '2H', 7.4, 7.4), ('t', ['7.2Hz'], '1H', 7.34, 7.34), ('dd', ['6.7Hz', '2.35Hz'], '2H', 7.0, 7.0), ('dd', ['6.7Hz', '2.35Hz'], '2H', 6.92, 6.92), ('d', ['4.8Hz'], '1H', 5.73, 5.73), ('s', [], '2H', 5.03, 5.03), ('m', [], '1H', 4.1, 4.05), ('m', [], '1H', 3.98, 3.94),... | 18 | 10 | 18 |
10.1039_d3sc03081d | c1ccc(COc2ccc(OC3CCCO3)cc2)cc1 | 20 | 20 | [0.1516117 0.09453125 0.35017058 0.14238282] | [0.14802163 0.17480471 0.84946742 0.29785158] | 13C NMR | 125 MHz | CDCl3 | 153.8, 151.5, 137.4, 128.6, 128.6, 127.9, 127.6, 118.0, 115.8, 70.6, 67.9, 32.7, 23.5 | null | [(153.8, None, None), (151.5, None, None), (137.4, None, None), (128.6, None, None), (128.6, None, None), (127.9, None, None), (127.6, None, None), (118.0, None, None), (115.8, None, None), (70.6, None, None), (67.9, None, None), (32.7, None, None), (23.5, None, None)] | 17 | 13 | 13 |
10.1039_d3sc03081d | c1coc(COC2CCCO2)c1 | 20 | 20 | [0.15133554 0.30820315 0.32255458 0.3746094 ] | [0.14857395 0.40976565 0.84836274 0.51132815] | 1H NMR | 500 MHz | CDCl3 | 7.40 (s, 1H), 6.32 (m, 2H), 5.21 (t, J = 3.0 Hz, 1H), 4.60 (d, J = 12.8 Hz, 1H), 4.46 (d, J = 12.8 Hz, 1H), 3.92 (m,2H), 2.05-1.97 (m, 1H), 1.95-1.91 (m, 2H), 1.87-1.79 (m, 1H) | null | [('s', [], '1H', 7.4, 7.4), ('m', [], '2H', 6.32, 6.32), ('t', ['3.0Hz'], '1H', 5.21, 5.21), ('d', ['12.8Hz'], '1H', 4.6, 4.6), ('d', ['12.8Hz'], '1H', 4.46, 4.46), ('m', [], '2H', 3.92, 3.92), ('m', [], '1H', 2.05, 1.97), ('m', [], '2H', 1.95, 1.91), ('m', [], '1H', 1.87, 1.79)] | 12 | 8 | 12 |
10.1039_d3sc03081d | c1coc(COC2CCCO2)c1 | 20 | 20 | [0.15133554 0.30820315 0.32255458 0.3746094 ] | [0.14857395 0.40976565 0.84836274 0.51132815] | 13C NMR | 125 MHz | CDCl3 | 151.9, 142.9, 110.4, 109.3, 102.8, 67.2, 60.7, 32.4, 25.5 | null | [(151.9, None, None), (142.9, None, None), (110.4, None, None), (109.3, None, None), (102.8, None, None), (67.2, None, None), (60.7, None, None), (32.4, None, None), (25.5, None, None)] | 9 | 9 | 9 |
10.1039_d3sc03081d | Clc1cc(COC2CCCO2)ccn1 | 20 | 20 | [0.1523021 0.54296879 0.37115871 0.61171876] | [0.14857395 0.62578128 0.16845745 0.63671875] | 1H NMR | 400 MHz | CDCl3 | 8.33 (d, J = 1.9 Hz, 1H), 7.61 (dd, J = 8.2, 2.2 Hz, 1H), 7.28 (d, J = 8.1 Hz, 1H), 5.18 (t, J = 2.8 Hz, 1H), 4.67 (d, J = 12.2 Hz, 1H), 4.45 (d, J = 12.2 Hz, 1H), 3.89 (t, J = 6.3 Hz, 2H), 2.05-1.80 (m, 4H) | null | [('d', ['1.9Hz'], '1H', 8.33, 8.33), ('dd', ['8.2Hz', '2.2Hz'], '1H', 7.61, 7.61), ('d', ['8.1Hz'], '1H', 7.28, 7.28), ('t', ['2.8Hz'], '1H', 5.18, 5.18), ('d', ['12.2Hz'], '1H', 4.67, 4.67), ('d', ['12.2Hz'], '1H', 4.45, 4.45), ('t', ['6.3Hz'], '2H', 3.89, 3.89), ('m', [], '4H', 2.05, 1.8)] | 12 | 8 | 12 |
10.1039_d3sc03081d | Clc1cc(COC2CCCO2)ccn1 | 20 | 20 | [0.1523021 0.54296879 0.37115871 0.61171876] | [0.14857395 0.62578128 0.16845745 0.63671875] | 13C NMR | 100 MHz | CDCl3 | 150.6, 149.1, 138.4, 133.1, 124.1, 103.6, 67.4, 65.5, 32.5, 23.5 | null | [(150.6, None, None), (149.1, None, None), (138.4, None, None), (133.1, None, None), (124.1, None, None), (103.6, None, None), (67.4, None, None), (65.5, None, None), (32.5, None, None), (23.5, None, None)] | 10 | 10 | 10 |
10.1039_d3sc03081d | O(C1CCCO1)CC | 21 | 21 | [0.15285443 0.41718751 0.24840571 0.45859377] | [0.14926434 0.47578129 0.16914785 0.48671876] | 1H NMR | 500 MHz | CDCl3 | 5.07 (q, J = 3.3 Hz, 1H), 3.87-3.78 (m, 2H), 3.69-3.62 (m, 1H), 3.41-3.35 (m, 1H), 1.99-1.73 (m, 4H), 1.14 (t, J = 7.0 Hz, 3H) | null | [('q', ['3.3Hz'], '1H', 5.07, 5.07), ('m', [], '2H', 3.87, 3.78), ('m', [], '1H', 3.69, 3.62), ('m', [], '1H', 3.41, 3.35), ('m', [], '4H', 1.99, 1.73), ('t', ['7.0Hz'], '3H', 1.14, 1.14)] | 12 | 6 | 12 |
10.1039_d3sc03081d | O(C1CCCO1)CC | 21 | 21 | [0.15285443 0.41718751 0.24840571 0.45859377] | [0.14926434 0.47578129 0.16914785 0.48671876] | 13C NMR | 125 MHz | CDCl3 | 103.8, 67.0, 62.8, 32.5, 23.7, 15.4 | null | [(103.8, None, None), (67.0, None, None), (62.8, None, None), (32.5, None, None), (23.7, None, None), (15.4, None, None)] | 6 | 6 | 6 |
10.1039_d3sc03081d | C1CCCC(OC2CCCO2)CC1 | 22 | 22 | [0.15078323 0.09331055 0.31344133 0.1421875 ] | [0.14912627 0.15527344 0.16928593 0.16660157] | 13C NMR | 125 MHz | CDCl3 | 102.0, 76.9, 66.6, 35.9, 33.8, 32.7, 28.4, 28.2, 23.7, 23.2, 23.0 | null | [(102.0, None, None), (76.9, None, None), (66.6, None, None), (35.9, None, None), (33.8, None, None), (32.7, None, None), (28.4, None, None), (28.2, None, None), (23.7, None, None), (23.2, None, None), (23.0, None, None)] | 11 | 8 | 11 |
10.1039_d3sc03081d | C=CCCOC1CCCO1 | 22 | 22 | [0.15105939 0.30859375 0.30129029 0.35390626] | [0.14857395 0.38847659 0.84781045 0.48984377] | 1H NMR | 500 MHz | CDCl3 | 5.85-5.77 (m, 1H), 5.12-5.07 (m, 2H), 5.03-5.01 (m, 1H), 3.87 (dq, J = 18.5 Hz, 7.9 Hz, 2H), 3.87 (dt, J = 13.9 Hz, 6.9 Hz, 1H), 3.43 (dt, J = 9.6 Hz, 6.9 Hz, 1H), 2.32 (q, J = 6.8 Hz, 2H), 2.02-1.78 (m, 4H) | null | [('m', [], '1H', 5.85, 5.77), ('m', [], '2H', 5.12, 5.07), ('m', [], '1H', 5.03, 5.01), ('dq', ['18.5Hz', '7.9Hz'], '2H', 3.87, 3.87), ('dt', ['13.9Hz', '6.9Hz'], '1H', 3.87, 3.87), ('dt', ['9.6Hz', '6.9Hz'], '1H', 3.43, 3.43), ('q', ['6.8Hz'], '2H', 2.32, 2.32), ('m', [], '4H', 2.02, 1.78)] | 14 | 8 | 14 |
10.1039_d3sc03081d | C=CCCOC1CCCO1 | 22 | 22 | [0.15105939 0.30859375 0.30129029 0.35390626] | [0.14857395 0.38847659 0.84781045 0.48984377] | 13C NMR | 125 MHz | CDCl3 | 135.5, 116.3, 103.9, 67.0, 66.6, 34.3, 32.5, 23.6 | null | [(135.5, None, None), (116.3, None, None), (103.9, None, None), (67.0, None, None), (66.6, None, None), (34.3, None, None), (32.5, None, None), (23.6, None, None)] | 8 | 8 | 8 |
10.1039_d3sc03081d | C=CCCCCOC1CCCO1 | 22 | 22 | [0.15050707 0.52226565 0.32780163 0.56757817] | [0.1474693 0.60273442 0.84781045 0.72539065] | 1H NMR | 500 MHz | CDCl3 | 5.84-5.75 (m, 1H), 5.09 (dd, J = 1.5 Hz, 4.7 Hz, 1H), 5.01-4.97 (m, 1H), 4.94-4.91 (m, 1H), 3.90-3.82 (m, 2H), 3.64 (dt, J = 6.8 Hz, 9.6 Hz, 1H), 3.36 (dt, J = 6.8 Hz, 9.6 Hz, 1H), 2.06 (q, J = 7.3 Hz, 2H), 2.01-1.81 (m, 4H), 1.57 (quin, J = 6.6 Hz, 2H), 1.42 (quin, J = 7.3 Hz, 2H) | null | [('m', [], '1H', 5.84, 5.75), ('dd', ['1.5Hz', '4.7Hz'], '1H', 5.09, 5.09), ('m', [], '1H', 5.01, 4.97), ('m', [], '1H', 4.94, 4.91), ('m', [], '2H', 3.9, 3.82), ('dt', ['6.8Hz', '9.6Hz'], '1H', 3.64, 3.64), ('dt', ['6.8Hz', '9.6Hz'], '1H', 3.36, 3.36), ('q', ['7.3Hz'], '2H', 2.06, 2.06), ('m', [], '4H', 2.01, 1.81), (... | 18 | 10 | 18 |
10.1039_d3sc03081d | C=CCCCCOC1CCCO1 | 22 | 22 | [0.15050707 0.52226565 0.32780163 0.56757817] | [0.1474693 0.60273442 0.84781045 0.72539065] | 13C NMR | 125 MHz | CDCl3 | 138.9, 114.6, 103.9, 67.1, 66.9, 33.6, 32.4, 29.3, 25.6, 23.6 | null | [(138.9, None, None), (114.6, None, None), (103.9, None, None), (67.1, None, None), (66.9, None, None), (33.6, None, None), (32.4, None, None), (29.3, None, None), (25.6, None, None), (23.6, None, None)] | 10 | 10 | 10 |
10.1039_d3sc03081d | C#CCCOC1CCCO1 | 23 | 23 | [0.15133554 0.09604493 0.30543268 0.15976563] | [0.1488501 0.17675783 0.17867536 0.18847658] | 1H NMR | 500 MHz | CDCl3 | 5.14 (t, J = 2.8 Hz, 1H), 3.92-3.83 (m, 2H), 3.77-3.72 (m, 1H), 3.56-3.51 (m, 1H), 2.44 (sext, J = 2.5 Hz, 2H), 2.03-1.95 (m, 2H), 1.93-1.89 (m, 2H), 1.85-1.77 (m, 1H) | null | [('t', ['2.8Hz'], '1H', 5.14, 5.14), ('m', [], '2H', 3.92, 3.83), ('m', [], '1H', 3.77, 3.72), ('m', [], '1H', 3.56, 3.51), ('hex', ['2.5Hz'], '2H', 2.44, 2.44), ('m', [], '2H', 2.03, 1.95), ('m', [], '2H', 1.93, 1.89), ('m', [], '1H', 1.85, 1.77)] | 12 | 7 | 12 |
10.1039_d3sc03081d | C#CCCOC1CCCO1 | 23 | 23 | [0.15133554 0.09604493 0.30543268 0.15976563] | [0.1488501 0.17675783 0.17867536 0.18847658] | 13C NMR | 125 MHz | CDCl3 | 104.0, 81.6, 69.2, 67.1, 65.3, 32.4, 23.5, 20.1 | null | [(104.0, None, None), (81.6, None, None), (69.2, None, None), (67.1, None, None), (65.3, None, None), (32.4, None, None), (23.5, None, None), (20.1, None, None)] | 8 | 8 | 8 |
10.1039_d3sc03081d | Cc1ccc(SC2CCCCO2)cc1 | 23 | 23 | [0.15244018 0.32871096 0.3507229 0.37714844] | [0.14912627 0.39062504 0.16900977 0.40195315] | 1H NMR | 400 MHz | CDCl3 | 7.39 (d, J = 8.0 Hz, 2H), 7.11 (d, J = 7.9 Hz, 2H), 5.14 (dd, J = 6.1, 2.1 Hz, 1H), 4.20-4.15(m, 1H), 3.59-3.54 (m, 1H), 2.32 (s, 3H), 2.05-1.98 (m, 1H), 1.90-1.77 (m, 2H), 1.68-1.58 (m, 3H) | null | [('d', ['8.0Hz'], '2H', 7.39, 7.39), ('d', ['7.9Hz'], '2H', 7.11, 7.11), ('dd', ['6.1Hz', '2.1Hz'], '1H', 5.14, 5.14), ('m', [], '1H', 4.2, 4.15), ('m', [], '1H', 3.59, 3.54), ('s', [], '3H', 2.32, 2.32), ('m', [], '1H', 2.05, 1.98), ('m', [], '2H', 1.9, 1.77), ('m', [], '3H', 1.68, 1.58)] | 16 | 8 | 16 |
10.1039_d3sc03081d | Cc1ccc(SC2CCCCO2)cc1 | 23 | 23 | [0.15244018 0.32871096 0.3507229 0.37714844] | [0.14912627 0.39062504 0.16900977 0.40195315] | 13C NMR | 100 MHz | CDCl3 | 137.1, 131.8, 131.5, 129.7, 85.8, 64.7, 31.7, 25.7, 21.8, 21.2 | null | [(137.1, None, None), (131.8, None, None), (131.5, None, None), (129.7, None, None), (85.8, None, None), (64.7, None, None), (31.7, None, None), (25.7, None, None), (21.8, None, None), (21.2, None, None)] | 12 | 10 | 10 |
10.1039_d3sc03081d | Cc1ccccc1SC1CCCCO1 | 23 | 23 | [0.15133554 0.54218754 0.305985 0.61171876] | [0.1488501 0.62539064 0.17066672 0.63710939] | 1H NMR | 400 MHz | CDCl3 | 7.56-7.54 (m, 1H), 7.18-7.10 (m, 3H), 5.21 (dd, J = 5.6 Hz, 1.8 Hz, 1H), 4.20-4.14 (m, 1H), 3.63-3.58 (m, 1H), 2.40 (s, 3H), 2.09-2.02 (m, 1H), 1.95-1.84 (m, 2H), 1.71-1.59 (m, 3H) | null | [('m', [], '1H', 7.56, 7.54), ('m', [], '3H', 7.18, 7.1), ('dd', ['5.6Hz', '1.8Hz'], '1H', 5.21, 5.21), ('m', [], '1H', 4.2, 4.14), ('m', [], '1H', 3.63, 3.58), ('s', [], '3H', 2.4, 2.4), ('m', [], '1H', 2.09, 2.02), ('m', [], '2H', 1.95, 1.84), ('m', [], '3H', 1.71, 1.59)] | 16 | 10 | 16 |
10.1039_d3sc03081d | Cc1ccccc1SC1CCCCO1 | 23 | 23 | [0.15133554 0.54218754 0.305985 0.61171876] | [0.1488501 0.62539064 0.17066672 0.63710939] | 13C NMR | 100 MHz | CDCl3 | 138.3, 135.1, 130.4, 130.1, 126.6, 126.5, 84.6, 64.7, 31.9, 25.7, 21.8, 20.9 | null | [(138.3, None, None), (135.1, None, None), (130.4, None, None), (130.1, None, None), (126.6, None, None), (126.5, None, None), (84.6, None, None), (64.7, None, None), (31.9, None, None), (25.7, None, None), (21.8, None, None), (20.9, None, None)] | 12 | 12 | 12 |
10.1039_d3sc03081d | CC(C)(C)c1ccc(SC2CCCCO2)cc1 | 23 | 23 | [0.15188787 0.77773439 0.35458912 0.82500003] | [0.1488501 0.83906254 0.16928593 0.85156257] | 1H NMR | 400 MHz | CDCl3 | 7.42 (d, J = 8.5 Hz, 2H), 7.31 (d, J = 8.5 Hz, 2H), 5.17 (d, J = 9.6 Hz, 1H), 4.21-4.16 (m, 1H), 3.61-3.55 (m, 1H), 2.06-1.99 (m, 1H), 1.91-1.79 (m, 2H), 1.68-1.58 (m, 3H), 1.30 (s, 9H) | null | [('d', ['8.5Hz'], '2H', 7.42, 7.42), ('d', ['8.5Hz'], '2H', 7.31, 7.31), ('d', ['9.6Hz'], '1H', 5.17, 5.17), ('m', [], '1H', 4.21, 4.16), ('m', [], '1H', 3.61, 3.55), ('m', [], '1H', 2.06, 1.99), ('m', [], '2H', 1.91, 1.79), ('m', [], '3H', 1.68, 1.58), ('s', [], '9H', 1.3, 1.3)] | 22 | 8 | 22 |
10.1039_d3sc03081d | CC(C)(C)c1ccc(SC2CCCCO2)cc1 | 23 | 23 | [0.15188787 0.77773439 0.35458912 0.82500003] | [0.1488501 0.83906254 0.16928593 0.85156257] | 13C NMR | 100 MHz | CDCl3 | 150.1, 131.8, 131.2, 126.0, 85.7, 64.6, 34.6, 31.7, 31.4, 25.7, 21.8 | null | [(150.1, None, None), (131.8, None, None), (131.2, None, None), (126.0, None, None), (85.7, None, None), (64.6, None, None), (34.6, None, None), (31.7, None, None), (31.4, None, None), (25.7, None, None), (21.8, None, None)] | 15 | 11 | 11 |
10.1039_d3sc03081d | Clc1ccc(SC2CCCCO2)cc1 | 24 | 24 | [0.1516117 0.17910158 0.34271425 0.2279297 ] | [0.14802163 0.26035158 0.84836274 0.36113284] | 1H NMR | 500 MHz | CDCl3 | 7.40 (d, J = 8.5 Hz, 2H), 7.25 (d, J = 8.6 Hz, 2H), 5.17 (t, J = 5.8 Hz, 1H), 4.17-4.13 (m, 1H), 3.60-3.56 (m, 1H), 2.05-1.99 (m, 1H), 1.88-1.78 (m, 2H), 1.68-1.60 (m, 3H) | null | [('d', ['8.5Hz'], '2H', 7.4, 7.4), ('d', ['8.6Hz'], '2H', 7.25, 7.25), ('t', ['5.8Hz'], '1H', 5.17, 5.17), ('m', [], '1H', 4.17, 4.13), ('m', [], '1H', 3.6, 3.56), ('m', [], '1H', 2.05, 1.99), ('m', [], '2H', 1.88, 1.78), ('m', [], '3H', 1.68, 1.6)] | 13 | 7 | 13 |
10.1039_d3sc03081d | Clc1ccc(SC2CCCCO2)cc1 | 24 | 24 | [0.1516117 0.17910158 0.34271425 0.2279297 ] | [0.14802163 0.26035158 0.84836274 0.36113284] | 13C NMR | 125 MHz | CDCl3 | 134.0, 132.9, 132.3, 129.0, 85.4, 64.6, 31.6, 25.6, 21.7 | null | [(134.0, None, None), (132.9, None, None), (132.3, None, None), (129.0, None, None), (85.4, None, None), (64.6, None, None), (31.6, None, None), (25.6, None, None), (21.7, None, None)] | 11 | 9 | 9 |
10.1039_d3sc03081d | S(C1CCCCO1)CC | 24 | 24 | [0.15326867 0.39140628 0.25931401 0.44218753] | [0.14912627 0.45468752 0.1688717 0.46640627] | 1H NMR | 500 MHz | CDCl3 | 4.87 (dd, J = 6.7 Hz, 3.1 Hz, 1H), 4.11-4.07 (m, 1H), 3.53-3.48 (m, 1H), 2.72-2.54 (m, 2H), 1.95-1.90 (m, 1H), 1.85-1.80 (m, 1H), 1.71-1.65 (m, 1H), 1.61-1.53 (m, 3H), 1.28 (t, J = 7.4 Hz, 3H) | null | [('dd', ['6.7Hz', '3.1Hz'], '1H', 4.87, 4.87), ('m', [], '1H', 4.11, 4.07), ('m', [], '1H', 3.53, 3.48), ('m', [], '2H', 2.72, 2.54), ('m', [], '1H', 1.95, 1.9), ('m', [], '1H', 1.85, 1.8), ('m', [], '1H', 1.71, 1.65), ('m', [], '3H', 1.61, 1.53), ('t', ['7.4Hz'], '3H', 1.28, 1.28)] | 14 | 7 | 14 |
10.1039_d3sc03081d | S(C1CCCCO1)CC | 24 | 24 | [0.15326867 0.39140628 0.25931401 0.44218753] | [0.14912627 0.45468752 0.1688717 0.46640627] | 13C NMR | 125 MHz | CDCl3 | 82.1, 64.9, 31.6, 25.8, 24.5, 22.0, 15.2 | null | [(82.1, None, None), (64.9, None, None), (31.6, None, None), (25.8, None, None), (24.5, None, None), (22.0, None, None), (15.2, None, None)] | 7 | 7 | 7 |
10.1039_d3sc03081d | c1ccc(CSC2CCCCO2)cc1 | 24 | 24 | [0.15271634 0.58398441 0.25931401 0.63476562] | [0.14967859 0.64726565 0.16900977 0.65820312] | 1H NMR | 400 MHz | CDCl3 | 7.26-7.21 (m, 4H), 7.18-7.14 (m, 1H), 4.63 (dd, J = 6.4 Hz, 2.7 Hz, 1H), 4.07-4.02 (m, 1H), 3.78 (d, J = 13.2 Hz, 1H), 3.64 (d, J = 13.2 Hz, 1H), 3.46-3.40 (m, 1H), 1.82-1.68 (m, 2H), 1.60-1.41 (m, 4H) | null | [('m', [], '4H', 7.26, 7.21), ('m', [], '1H', 7.18, 7.14), ('dd', ['6.4Hz', '2.7Hz'], '1H', 4.63, 4.63), ('m', [], '1H', 4.07, 4.02), ('d', ['13.2Hz'], '1H', 3.78, 3.78), ('d', ['13.2Hz'], '1H', 3.64, 3.64), ('m', [], '1H', 3.46, 3.4), ('m', [], '2H', 1.82, 1.68), ('m', [], '4H', 1.6, 1.41)] | 16 | 9 | 16 |
10.1039_d3sc03081d | c1ccc(CSC2CCCCO2)cc1 | 24 | 24 | [0.15271634 0.58398441 0.25931401 0.63476562] | [0.14967859 0.64726565 0.16900977 0.65820312] | 13C NMR | 100 MHz | CDCl3 | 138.7, 129.1, 128.6, 126.9, 80.6, 64.4, 34.0, 30.9, 25.8, 21.7 | null | [(138.7, None, None), (129.1, None, None), (128.6, None, None), (126.9, None, None), (80.6, None, None), (64.4, None, None), (34.0, None, None), (30.9, None, None), (25.8, None, None), (21.7, None, None)] | 12 | 10 | 10 |
10.1039_d1gc01907d | [N+](/C=C/c1ccc(C=C)cc1)(=O)[O-] | 4 | 3 | [0.19317375 0.18183594 0.34464739 0.21679689] | [0.16790513 0.87343751 0.82792693 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 7.98 (d, J = 13.6 Hz, 1H), 7.58 (d, J = 13.6 Hz, 1H), 7.53-7.43 (m, 4H), 6.73 (dd, J = 17.6, 10.8 Hz, 1H), 5.87 (d, J = 17.6 Hz, 1H), 5.40 (d, J = 10.8 Hz, 1H) | null | [('d', ['13.6Hz'], '1H', 7.98, 7.98), ('d', ['13.6Hz'], '1H', 7.58, 7.58), ('m', [], '4H', 7.53, 7.43), ('dd', ['17.6Hz', '10.8Hz'], '1H', 6.73, 6.73), ('d', ['17.6Hz'], '1H', 5.87, 5.87), ('d', ['10.8Hz'], '1H', 5.4, 5.4)] | 9 | 6 | 9 |
10.1039_d1gc01907d | [N+](/C=C/c1ccc(C=C)cc1)(=O)[O-] | 4 | 3 | [0.19317375 0.18183594 0.34464739 0.21679689] | [0.16790513 0.87343751 0.82792693 0.88593754] | 13C NMR | 101 MHz | CDCl3 | 141.33, 138.59, 136.70, 135.68, 129.45, 129.30, 127.06, 116.64 | null | [(141.33, None, None), (138.59, None, None), (136.7, None, None), (135.68, None, None), (129.45, None, None), (129.3, None, None), (127.06, None, None), (116.64, None, None)] | 10 | 8 | 8 |
10.1039_d1gc01907d | [N+](CCc1ccccc1)(=O)[O-] | 14 | 14 | [0.14995474 0.75390632 0.25544778 0.78437504] | [0.14926434 0.71953128 0.59098189 0.73125003] | 1H NMR | 400 MHz | CDCl3 | 7.37-7.31 (m, 2H), 7.30-7.26 (m, 1H), 7.24-7.18 (m, 2H), 4.61 (t, J = 7.2 Hz, 2H), 3.32 (t, J = 7.2 Hz, 2H) | null | [('m', [], '2H', 7.37, 7.31), ('m', [], '1H', 7.3, 7.26), ('m', [], '2H', 7.24, 7.18), ('t', ['7.2Hz'], '2H', 4.61, 4.61), ('t', ['7.2Hz'], '2H', 3.32, 3.32)] | 9 | 5 | 9 |
10.1039_d1gc01907d | [N+](CCc1ccccc1)(=O)[O-] | 14 | 14 | [0.14995474 0.75390632 0.25544778 0.78437504] | [0.14926434 0.71953128 0.59098189 0.73125003] | 13C NMR | 101 MHz | CDCl3 | 135.6, 128.9, 128.5, 127.4, 76.2, 33.4 | null | [(135.6, None, None), (128.9, None, None), (128.5, None, None), (127.4, None, None), (76.2, None, None), (33.4, None, None)] | 8 | 6 | 6 |
10.1039_d1gc01907d | [N+](CCc1ccc(SC)cc1)(=O)[O-] | 15 | 15 | [0.15105939 0.34921877 0.28803461 0.38437502] | [0.14415539 0.35214846 0.84781045 0.44921879] | 1H NMR | 400 MHz | CDCl3 | 7.21 (d, J = 8.0 Hz, 2H), 7.12 (d, J = 8.4 Hz, 2H), 4.58 (t, J = 7.2 Hz, 2H), 3.27 (t, J = 7.2 Hz, 2H), 2.47 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.21, 7.21), ('d', ['8.4Hz'], '2H', 7.12, 7.12), ('t', ['7.2Hz'], '2H', 4.58, 4.58), ('t', ['7.2Hz'], '2H', 3.27, 3.27), ('s', [], '3H', 2.47, 2.47)] | 11 | 5 | 11 |
10.1039_d1gc01907d | [N+](CCc1ccc(SC)cc1)(=O)[O-] | 15 | 15 | [0.15105939 0.34921877 0.28803461 0.38437502] | [0.14415539 0.35214846 0.84781045 0.44921879] | 13C NMR | 101 MHz | CDCl3 | 137.71, 132.32, 129.00, 127.05, 76.17, 32.86, 15.79 | null | [(137.71, None, None), (132.32, None, None), (129.0, None, None), (127.05, None, None), (76.17, None, None), (32.86, None, None), (15.79, None, None)] | 9 | 7 | 7 |
10.1039_d1gc01907d | [N+](CCc1ccc(OC)cc1)(=O)[O-] | 15 | 15 | [0.1516117 0.60859379 0.29742406 0.64375004] | [0.13973684 0.6121094 0.84946742 0.70820317] | 1H NMR | 400 MHz | CDCl3 | 7.12 (d, J = 8.6 Hz, 2H), 6.86 (d, J = 8.6 Hz, 2H), 4.57 (t, J = 7.2 Hz, 2H), 3.79 (s, 3H), 3.26 (t, J = 7.2 Hz, 2H) | null | [('d', ['8.6Hz'], '2H', 7.12, 7.12), ('d', ['8.6Hz'], '2H', 6.86, 6.86), ('t', ['7.2Hz'], '2H', 4.57, 4.57), ('s', [], '3H', 3.79, 3.79), ('t', ['7.2Hz'], '2H', 3.26, 3.26)] | 11 | 5 | 11 |
10.1039_d1gc01907d | [N+](CCc1ccc(OC)cc1)(=O)[O-] | 15 | 15 | [0.1516117 0.60859379 0.29742406 0.64375004] | [0.13973684 0.6121094 0.84946742 0.70820317] | 13C NMR | 101 MHz | CDCl3 | 158.85, 129.57, 127.54, 114.29, 76.54, 55.22, 32.65 | null | [(158.85, None, None), (129.57, None, None), (127.54, None, None), (114.29, None, None), (76.54, None, None), (55.22, None, None), (32.65, None, None)] | 9 | 7 | 7 |
10.1039_d1gc01907d | [N+](CCc1ccc(C)cc1)(=O)[O-] | 15 | 15 | [0.1502309 0.74140629 0.27256968 0.77265629] | [0.14802163 0.74140629 0.84725811 0.83828126] | 1H NMR | 400 MHz | CDCl3 | 7.18-7.05 (m, 4H), 4.59 (t, J = 7.2 Hz, 2H), 3.28 (t, J = 7.2 Hz, 2H), 2.34 (s, 3H) | null | [('m', [], '4H', 7.18, 7.05), ('t', ['7.2Hz'], '2H', 4.59, 4.59), ('t', ['7.2Hz'], '2H', 3.28, 3.28), ('s', [], '3H', 2.34, 2.34)] | 11 | 5 | 11 |
10.1039_d1gc01907d | [N+](CCc1ccc(C)cc1)(=O)[O-] | 15 | 15 | [0.1502309 0.74140629 0.27256968 0.77265629] | [0.14802163 0.74140629 0.84725811 0.83828126] | 13C NMR | 101 MHz | CDCl3 | 137.06, 132.50, 129.58, 128.39, 76.39, 33.04, 21.00 | null | [(137.06, None, None), (132.5, None, None), (129.58, None, None), (128.39, None, None), (76.39, None, None), (33.04, None, None), (21.0, None, None)] | 9 | 7 | 7 |
10.1039_d1gc01907d | [N+](CCc1c(C)cc(C)cc1C)(=O)[O-] | 16 | 16 | [0.14995474 0.30937503 0.27477897 0.35078126] | [0.14470771 0.3074219 0.84836274 0.40234379] | 1H NMR | 400 MHz | CDCl3 | 6.89 (s, 2H), 4.46-4.37 (m, 2H), 3.43-3.34 (m, 2H), 2.34 (s, 6H), 2.28 (s, 3H) | null | [('s', [], '2H', 6.89, 6.89), ('m', [], '2H', 4.46, 4.37), ('m', [], '2H', 3.43, 3.34), ('s', [], '6H', 2.34, 2.34), ('s', [], '3H', 2.28, 2.28)] | 15 | 5 | 15 |
10.1039_d1gc01907d | [N+](CCc1c(C)cc(C)cc1C)(=O)[O-] | 16 | 16 | [0.14995474 0.30937503 0.27477897 0.35078126] | [0.14470771 0.3074219 0.84836274 0.40234379] | 13C NMR | 101 MHz | CDCl3 | 136.88, 136.48, 129.35, 128.71, 73.56, 27.67, 20.77, 19.54 | null | [(136.88, None, None), (136.48, None, None), (129.35, None, None), (128.71, None, None), (73.56, None, None), (27.67, None, None), (20.77, None, None), (19.54, None, None)] | 11 | 8 | 8 |
10.1039_d1gc01907d | [N+](CCc1ccc(F)cc1)(=O)[O-] | 16 | 16 | [0.15078323 0.43203126 0.27560743 0.46796879] | [0.14691699 0.43632815 0.85057205 0.53242192] | 1H NMR | 400 MHz | CDCl3 | 7.21-7.13 (m, 2H), 7.05-6.97 (m, 2H), 4.59 (t, J = 7.2 Hz, 2H), 3.29 (t, J = 7.2 Hz, 2H) | null | [('m', [], '2H', 7.21, 7.13), ('m', [], '2H', 7.05, 6.97), ('t', ['7.2Hz'], '2H', 4.59, 4.59), ('t', ['7.2Hz'], '2H', 3.29, 3.29)] | 8 | 4 | 8 |
10.1039_d1gc01907d | [N+](CCc1ccc(F)cc1)(=O)[O-] | 16 | 16 | [0.15078323 0.43203126 0.27560743 0.46796879] | [0.14691699 0.43632815 0.85057205 0.53242192] | 13C NMR | 101 MHz | CDCl3 | 162.08 (d, J = 246.0 Hz), 131.34 (d, J = 3.3 Hz), 130.12 (d, J = 8.1 Hz), 115.82 (d, J = 21.5 Hz), 76.24, 32.56 | null | [(162.08, 'd', 246.0), (131.34, 'd', 3.3), (130.12, 'd', 8.1), (115.82, 'd', 21.5), (76.24, None, None), (32.56, None, None)] | 8 | 6 | 6 |
10.1039_d1gc01907d | [N+](CCc1ccc(Cl)cc1)(=O)[O-] | 16 | 16 | [0.15133554 0.56328128 0.2833399 0.59765629] | [0.14636467 0.56562504 0.84781045 0.66250001] | 1H NMR | 400 MHz | CDCl3 | 7.30 (d, J = 8.4 Hz, 2H), 7.14 (d, J = 8.4 Hz, 2H), 4.59 (t, J = 7.2 Hz, 2H), 3.29 (t, J = 7.2 Hz, 2H) | null | [('d', ['8.4Hz'], '2H', 7.3, 7.3), ('d', ['8.4Hz'], '2H', 7.14, 7.14), ('t', ['7.2Hz'], '2H', 4.59, 4.59), ('t', ['7.2Hz'], '2H', 3.29, 3.29)] | 8 | 4 | 8 |
10.1039_d1gc01907d | [N+](CCc1ccc(Cl)cc1)(=O)[O-] | 16 | 16 | [0.15133554 0.56328128 0.2833399 0.59765629] | [0.14636467 0.56562504 0.84781045 0.66250001] | 13C NMR | 101 MHz | CDCl3 | 134.09, 133.28, 129.87, 129.03, 75.91, 32.60 | null | [(134.09, None, None), (133.28, None, None), (129.87, None, None), (129.03, None, None), (75.91, None, None), (32.6, None, None)] | 8 | 6 | 6 |
10.1039_d1gc01907d | O=[N+]([O-])CCc1c(Cl)cccc1Cl | 16 | 16 | [0.1502309 0.69218753 0.2573809 0.74218757] | [0.14470771 0.69531257 0.84946742 0.79218754] | 1H NMR | 400 MHz | CDCl3 | 7.33 (d, J = 8.0 Hz, 2H), 7.18 (dd, J = 8.0, 8.0 Hz, 1H), 4.60-4.53 (m, 2H), 3.77-3.66 (m, 2H) | null | [('d', ['8.0Hz'], '2H', 7.33, 7.33), ('dd', ['8.0Hz', '8.0Hz'], '1H', 7.18, 7.18), ('m', [], '2H', 4.6, 4.53), ('m', [], '2H', 3.77, 3.66)] | 7 | 4 | 7 |
10.1039_d1gc01907d | O=[N+]([O-])CCc1c(Cl)cccc1Cl | 16 | 16 | [0.1502309 0.69218753 0.2573809 0.74218757] | [0.14470771 0.69531257 0.84946742 0.79218754] | 13C NMR | 101 MHz | CDCl3 | 135.77, 131.37, 129.32, 128.51, 71.99, 29.03 | null | [(135.77, None, None), (131.37, None, None), (129.32, None, None), (128.51, None, None), (71.99, None, None), (29.03, None, None)] | 8 | 6 | 6 |
10.1039_d1gc01907d | O=[N+](CCC1C=CC(C(F)(F)F)=CC=1)[O-] | 17 | 17 | [0.1516117 0.13486328 0.29079621 0.17197266] | [0.14912627 0.09472657 0.51641876 0.10683594] | 1H NMR | 400 MHz | CDCl3 | 7.60 (d, J = 8.0 Hz, 2H), 7.34 (d, J = 8.0 Hz, 2H), 4.64 (t, J = 7.2 Hz, 2H), 3.38 (t, J = 7.2 Hz, 2H) | null | [('d', ['8.0Hz'], '2H', 7.6, 7.6), ('d', ['8.0Hz'], '2H', 7.34, 7.34), ('t', ['7.2Hz'], '2H', 4.64, 4.64), ('t', ['7.2Hz'], '2H', 3.38, 3.38)] | 8 | 4 | 8 |
10.1039_d1gc01907d | O=[N+](CCC1C=CC(C(F)(F)F)=CC=1)[O-] | 17 | 17 | [0.1516117 0.13486328 0.29079621 0.17197266] | [0.14912627 0.09472657 0.51641876 0.10683594] | 13C NMR | 101 MHz | CDCl3 | 139.70, 129.85 (q, J = 32.6 Hz), 128.96, 127.05, 125.90 (q, J = 3.5 Hz), 123.9 (q, J = 273.0 Hz), 75.61, 32.98 | null | [(139.7, None, None), (129.85, 'q', 32.6), (128.96, None, None), (127.05, None, None), (125.9, 'q', 3.5), (123.9, 'q', 273.0), (75.61, None, None), (32.98, None, None)] | 9 | 7 | 8 |
10.1039_d1gc01907d | [N+](CCc1ccc(C(OC)=O)cc1)(=O)[O-] | 17 | 17 | [0.15105939 0.29160158 0.31150819 0.32988284] | [0.14360308 0.29726564 0.85057205 0.3933594 ] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 8.4 Hz, 2H), 7.28 (d, J = 8.0 Hz, 2H), 4.64 (t, J = 7.2Hz, 2H), 3.90 (s,3H), 3.37 (t, J = 7.2 Hz, 2H) | null | [('d', ['8.4Hz'], '2H', 8.0, 8.0), ('d', ['8.0Hz'], '2H', 7.28, 7.28), ('t', ['7.2Hz'], '2H', 4.64, 4.64), ('s', [], '3H', 3.9, 3.9), ('t', ['7.2Hz'], '2H', 3.37, 3.37)] | 11 | 5 | 11 |
10.1039_d1gc01907d | [N+](CCc1ccc(C(OC)=O)cc1)(=O)[O-] | 17 | 17 | [0.15105939 0.29160158 0.31150819 0.32988284] | [0.14360308 0.29726564 0.85057205 0.3933594 ] | 13C NMR | 101 MHz | CDCl3 | 166.59, 140.79, 130.18, 129.40, 128.58, 75.60, 52.12, 33.17 | null | [(166.59, None, None), (140.79, None, None), (130.18, None, None), (129.4, None, None), (128.58, None, None), (75.6, None, None), (52.12, None, None), (33.17, None, None)] | 10 | 8 | 8 |
10.1039_d1gc01907d | [N+](CCc1ccc(C#N)cc1)(=O)[O-] | 17 | 17 | [0.1516117 0.42304688 0.2874823 0.45820313] | [0.14360308 0.42695313 0.84836274 0.52382814] | 1H NMR | 400 MHz | CDCl3 | 7.63 (d, J = 8.0 Hz, 2H), 7.34 (d, J = 8.4 Hz, 2H), 4.65 (t, J = 7.2 Hz, 2H), 3.38 (t, J = 7.2 Hz, 2H) | null | [('d', ['8.0Hz'], '2H', 7.63, 7.63), ('d', ['8.4Hz'], '2H', 7.34, 7.34), ('t', ['7.2Hz'], '2H', 4.65, 4.65), ('t', ['7.2Hz'], '2H', 3.38, 3.38)] | 8 | 4 | 8 |
10.1039_d1gc01907d | [N+](CCc1ccc(C#N)cc1)(=O)[O-] | 17 | 17 | [0.1516117 0.42304688 0.2874823 0.45820313] | [0.14360308 0.42695313 0.84836274 0.52382814] | 13C NMR | 101 MHz | CDCl3 | 141.10, 132.69, 129.39, 118.38, 111.57, 75.25, 33.11 | null | [(141.1, None, None), (132.69, None, None), (129.39, None, None), (118.38, None, None), (111.57, None, None), (75.25, None, None), (33.11, None, None)] | 9 | 7 | 7 |
10.1039_d1gc01907d | [N+](CCc1ccco1)(=O)[O-] | 17 | 17 | [0.15078323 0.68828128 0.25351465 0.71484382] | [0.14912627 0.68671879 0.84836274 0.78203128] | 1H NMR | 400 MHz | CDCl3 | 7.34 (d, J = 2.0 Hz, 1H), 6.30 (dd, J = 3.2, 2.0 Hz, 1H), 6.14 (d, J = 3.2 Hz, 1H), 4.64 (t, J = 7.2 Hz, 2H), 3.36 (t, J = 7.2 Hz, 2H) | null | [('d', ['2.0Hz'], '1H', 7.34, 7.34), ('dd', ['3.2Hz', '2.0Hz'], '1H', 6.3, 6.3), ('d', ['3.2Hz'], '1H', 6.14, 6.14), ('t', ['7.2Hz'], '2H', 4.64, 4.64), ('t', ['7.2Hz'], '2H', 3.36, 3.36)] | 7 | 5 | 7 |
10.1039_d1gc01907d | [N+](CCc1ccco1)(=O)[O-] | 17 | 17 | [0.15078323 0.68828128 0.25351465 0.71484382] | [0.14912627 0.68671879 0.84836274 0.78203128] | 13C NMR | 101 MHz | CDCl3 | 149.28, 142.22, 110.48, 107.38, 73.32, 26.02 | null | [(149.28, None, None), (142.22, None, None), (110.48, None, None), (107.38, None, None), (73.32, None, None), (26.02, None, None)] | 6 | 6 | 6 |
10.1039_d1gc01907d | [N+](CCc1cccs1)(=O)[O-] | 17 | 17 | [0.15078323 0.81718753 0.25406699 0.84531256] | [0.14912627 0.81640632 0.84946742 0.91171881] | 1H NMR | 400 MHz | CDCl3 | 7.20 (dd, J = 5.2, 1.2 Hz, 1H), 6.95 (dd, J = 5.2, 3.6 Hz, 1H), 6.89 (dd, J = 3.6, 1.2 Hz, 1H), 4.63 (t, J = 7.2 Hz, 2H), 3.54 (t, J = 7.2 Hz, 2H) | null | [('dd', ['5.2Hz', '1.2Hz'], '1H', 7.2, 7.2), ('dd', ['5.2Hz', '3.6Hz'], '1H', 6.95, 6.95), ('dd', ['3.6Hz', '1.2Hz'], '1H', 6.89, 6.89), ('t', ['7.2Hz'], '2H', 4.63, 4.63), ('t', ['7.2Hz'], '2H', 3.54, 3.54)] | 7 | 5 | 7 |
10.1039_d1gc01907d | [N+](CCc1cccs1)(=O)[O-] | 17 | 17 | [0.15078323 0.81718753 0.25406699 0.84531256] | [0.14912627 0.81640632 0.84946742 0.91171881] | 13C NMR | 101 MHz | CDCl3 | 137.31, 127.22, 126.23, 124.83, 75.96, 27.46 | null | [(137.31, None, None), (127.22, None, None), (126.23, None, None), (124.83, None, None), (75.96, None, None), (27.46, None, None)] | 6 | 6 | 6 |
10.1039_d1gc01907d | [N+](CCc1c[nH]c2ccccc12)(=O)[O-] | 18 | 18 | [0.15050707 0.09448243 0.27892136 0.13710938] | [0.14581235 0.09335938 0.84781045 0.21816408] | 1H NMR | 400 MHz | CDCl3 | 8.07 (s, 1H), 7.58 (d, J = 8.0 Hz, 1H), 7.39 (d, J = 8.0 Hz, 1H), 7.23 (t, J = 7.2 Hz, 1H), 7.17 (t, J = 7.2 Hz, 1H), 7.07 (d, J = 2.1 Hz, 1H), 4.67 (t, J = 7.2 Hz, 2H), 3.50 (t, J = 7.2 Hz, 2H) | null | [('s', [], '1H', 8.07, 8.07), ('d', ['8.0Hz'], '1H', 7.58, 7.58), ('d', ['8.0Hz'], '1H', 7.39, 7.39), ('t', ['7.2Hz'], '1H', 7.23, 7.23), ('t', ['7.2Hz'], '1H', 7.17, 7.17), ('d', ['2.1Hz'], '1H', 7.07, 7.07), ('t', ['7.2Hz'], '2H', 4.67, 4.67), ('t', ['7.2Hz'], '2H', 3.5, 3.5)] | 10 | 8 | 10 |
10.1039_d1gc01907d | [N+](CCc1ccc(O)cc1)(=O)[O-] | 18 | 18 | [0.15133554 0.24765627 0.28775847 0.28281252] | [0.14305075 0.25039064 0.84781045 0.34804689] | 1H NMR | 400 MHz | CDCl3 | 7.06 (d, J = 8.4 Hz, 2H), 6.78 (d, J = 8.4 Hz, 2H), 5.42 (s, 1H), 4.57 (t, J = 7.2 Hz, 2H), 3.23 (t, J = 7.2 Hz, 2H) | null | [('d', ['8.4Hz'], '2H', 7.06, 7.06), ('d', ['8.4Hz'], '2H', 6.78, 6.78), ('s', [], '1H', 5.42, 5.42), ('t', ['7.2Hz'], '2H', 4.57, 4.57), ('t', ['7.2Hz'], '2H', 3.23, 3.23)] | 9 | 5 | 9 |
10.1039_d1gc01907d | [N+](CCc1ccc(O)cc1)(=O)[O-] | 18 | 18 | [0.15133554 0.24765627 0.28775847 0.28281252] | [0.14305075 0.25039064 0.84781045 0.34804689] | 13C NMR | 101 MHz | CDCl3 | 154.78, 129.77, 127.64, 115.75, 76.59, 32.60 | null | [(154.78, None, None), (129.77, None, None), (127.64, None, None), (115.75, None, None), (76.59, None, None), (32.6, None, None)] | 8 | 6 | 6 |
10.1039_d1gc01907d | C=Cc1ccc(CC[N+](=O)[O-])cc1 | 18 | 18 | [0.16238193 0.68203126 0.31316516 0.71640631] | [0.14470771 0.67734381 0.84946742 0.82890628] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.33 (d, J = 8.0 Hz, 2H), 7.17 (d, J = 8.0 Hz, 2H), 6.70 (dd, J = 17.6, 10.8 Hz, 1H), 5.75 (d, J = 17.6 Hz, 1H), 5.26 (d, J = 10.8 Hz, 1H), 4.60 (t, J = 7.2 Hz, 2H), 3.30 (t, J = 7.2 Hz, 2H) | null | [('d', ['8.0Hz'], '2H', 7.43, 7.33), ('d', ['8.0Hz'], '2H', 7.17, 7.17), ('dd', ['17.6Hz', '10.8Hz'], '1H', 6.7, 6.7), ('d', ['17.6Hz'], '1H', 5.75, 5.75), ('d', ['10.8Hz'], '1H', 5.26, 5.26), ('t', ['7.2Hz'], '2H', 4.6, 4.6), ('t', ['7.2Hz'], '2H', 3.3, 3.3)] | 11 | 6 | 11 |
10.1039_d1gc01907d | C=Cc1ccc(CC[N+](=O)[O-])cc1 | 18 | 18 | [0.16238193 0.68203126 0.31316516 0.71640631] | [0.14470771 0.67734381 0.84946742 0.82890628] | 13C NMR | 101 MHz | CDCl3 | 136.75, 136.14, 135.10, 135.08, 128.69, 126.67, 114.06, 76.09, 33.06 | null | [(136.75, None, None), (136.14, None, None), (135.1, None, None), (135.08, None, None), (128.69, None, None), (126.67, None, None), (114.06, None, None), (76.09, None, None), (33.06, None, None)] | 10 | 8 | 9 |
10.1039_d1gc01907d | c1(/C=C/c2ccc(CC[N+](=O)[O-])cc2)ccccc1 | 18 | 18 | [0.15409714 0.85625003 0.32890626 0.89375004] | [0.2010443 0.87265631 0.84725811 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 7.50 (d, J = 7.6 Hz, 2H), 7.47 (d, J = 8.0 Hz, 2H), 7.36 (t, J = 7.6 Hz, 2H), 7.29-7.24 (m, 1H), 7.19 (d, J = 8.0 Hz, 2H), 7.08 (s, 2H), 4.61 (t, J = 7.2 Hz, 2H), 3.32 (t, J = 7.2 Hz, 2H) | null | [('d', ['7.6Hz'], '2H', 7.5, 7.5), ('d', ['8.0Hz'], '2H', 7.47, 7.47), ('t', ['7.6Hz'], '2H', 7.36, 7.36), ('m', [], '1H', 7.29, 7.24), ('d', ['8.0Hz'], '2H', 7.19, 7.19), ('s', [], '2H', 7.08, 7.08), ('t', ['7.2Hz'], '2H', 4.61, 4.61), ('t', ['7.2Hz'], '2H', 3.32, 3.32)] | 15 | 9 | 15 |
10.1039_d1gc01907d | c1(/C=C/c2ccc(CC[N+](=O)[O-])cc2)ccccc1 | 18 | 18 | [0.15409714 0.85625003 0.32890626 0.89375004] | [0.2010443 0.87265631 0.84725811 0.88593754] | 13C NMR | 101 MHz | CDCl3 | 137.14, 136.61, 134.89, 129.00, 128.90, 128.69, 127.93, 127.73, 127.00, 126.51, 76.14, 33.16 | null | [(137.14, None, None), (136.61, None, None), (134.89, None, None), (129.0, None, None), (128.9, None, None), (128.69, None, None), (127.93, None, None), (127.73, None, None), (127.0, None, None), (126.51, None, None), (76.14, None, None), (33.16, None, None)] | 16 | 12 | 12 |
10.1039_d1gc01907d | S(c1ccc(CC([N+](=O)[O-])C)cc1)C | 19 | 19 | [0.15133554 0.61328125 0.29659558 0.64921878] | [0.1474693 0.61757814 0.84781045 0.74179693] | 1H NMR | 400 MHz | CDCl3 | 7.19 (d, J = 8.4 Hz, 2H), 7.07 (d, J = 8.4 Hz, 2H), 4.81-4.68 (h, J = 6.8 Hz, 1H), 3.26 (dd, J = 14.0, 7.6 Hz, 1H), 2.97 (dd, J = 14.0, 6.4 Hz, 1H), 2.46 (s, 3H), 1.53 (d, J = 6.8 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.19, 7.19), ('d', ['8.4Hz'], '2H', 7.07, 7.07), ('hept', ['6.8Hz'], '1H', 4.81, 4.68), ('dd', ['14.0Hz', '7.6Hz'], '1H', 3.26, 3.26), ('dd', ['14.0Hz', '6.4Hz'], '1H', 2.97, 2.97), ('s', [], '3H', 2.46, 2.46), ('d', ['6.8Hz'], '3H', 1.53, 1.53)] | 13 | 6 | 13 |
10.1039_d1gc01907d | S(c1ccc(CC([N+](=O)[O-])C)cc1)C | 19 | 19 | [0.15133554 0.61328125 0.29659558 0.64921878] | [0.1474693 0.61757814 0.84781045 0.74179693] | 13C NMR | 101 MHz | CDCl3 | 137.65, 132.15, 129.39, 126.86, 84.32, 40.56, 18.73, 15.72 | null | [(137.65, None, None), (132.15, None, None), (129.39, None, None), (126.86, None, None), (84.32, None, None), (40.56, None, None), (18.73, None, None), (15.72, None, None)] | 10 | 8 | 8 |
10.1039_d1gc01907d | [N+](C(C)Cc1ccc(C(C)C)cc1)(=O)[O-] | 20 | 20 | [0.1502309 0.25078126 0.29107238 0.29687502] | [0.14415539 0.25195314 0.84836274 0.37539064] | 1H NMR | 400 MHz | CDCl3 | 7.18 (d, J = 8.0 Hz, 2H), 7.09 (d, J = 8.0 Hz, 2H), 4.77 (h, J = 6.8 Hz, 1H), 3.31 (dd, J = 14.0, 7.2 Hz, 1H), 2.98 (dd, J = 14.0, 6.8 Hz, 1H), 2.89 (hept, J = 6.8 Hz, 1H), 1.55 (d, J = 6.8 Hz, 3H), 1.24 (d, J = 6.8 Hz, 6H) | null | [('d', ['8.0Hz'], '2H', 7.18, 7.18), ('d', ['8.0Hz'], '2H', 7.09, 7.09), ('hept', ['6.8Hz'], '1H', 4.77, 4.77), ('dd', ['14.0Hz', '7.2Hz'], '1H', 3.31, 3.31), ('dd', ['14.0Hz', '6.8Hz'], '1H', 2.98, 2.98), ('hept', ['6.8Hz'], '1H', 2.89, 2.89), ('d', ['6.8Hz'], '3H', 1.55, 1.55), ('d', ['6.8Hz'], '6H', 1.24, 1.24)] | 17 | 7 | 17 |
10.1039_d1gc01907d | [N+](C(C)Cc1ccc(C(C)C)cc1)(=O)[O-] | 20 | 20 | [0.1502309 0.25078126 0.29107238 0.29687502] | [0.14415539 0.25195314 0.84836274 0.37539064] | 13C NMR | 101 MHz | CDCl3 | 147.99, 132.75, 128.89, 126.82, 84.47, 40.77, 33.70, 23.91, 18.79 | null | [(147.99, None, None), (132.75, None, None), (128.89, None, None), (126.82, None, None), (84.47, None, None), (40.77, None, None), (33.7, None, None), (23.91, None, None), (18.79, None, None)] | 12 | 9 | 9 |
10.1039_d1gc01907d | [N+](C(C)Cc1ccc(F)cc1)(=O)[O-] | 20 | 20 | [0.15078323 0.40468751 0.27533128 0.43984376] | [0.14691699 0.40859376 0.84836274 0.53281252] | 1H NMR | 400 MHz | CDCl3 | 7.18-7.09 (m, 2H), 6.99 (t, J = 8.6 Hz, 2H), 4.75 (h, J = 6.8 Hz, 1H), 3.27 (dd, J = 14.0, 7.8 Hz, 1H), 2.99 (dd, J = 14.0, 6.4 Hz, 1H), 1.55 (d, J = 6.8 Hz, 3H) | null | [('m', [], '2H', 7.18, 7.09), ('t', ['8.6Hz'], '2H', 6.99, 6.99), ('hept', ['6.8Hz'], '1H', 4.75, 4.75), ('dd', ['14.0Hz', '7.8Hz'], '1H', 3.27, 3.27), ('dd', ['14.0Hz', '6.4Hz'], '1H', 2.99, 2.99), ('d', ['6.8Hz'], '3H', 1.55, 1.55)] | 10 | 5 | 10 |
10.1039_d1gc01907d | [N+](C(C)Cc1ccc(F)cc1)(=O)[O-] | 20 | 20 | [0.15078323 0.40468751 0.27533128 0.43984376] | [0.14691699 0.40859376 0.84836274 0.53281252] | 13C NMR | 101 MHz | CDCl3 | 162.07 (d, J = 246.1 Hz), 131.18 (d, J = 3.3 Hz), 130.48 (d, J = 8.1 Hz), 115.67 (d, J = 21.5 Hz), 84.41, 40.24, 18.74 | null | [(162.07, 'd', 246.1), (131.18, 'd', 3.3), (130.48, 'd', 8.1), (115.67, 'd', 21.5), (84.41, None, None), (40.24, None, None), (18.74, None, None)] | 9 | 7 | 7 |
10.1039_d1gc01907d | CC(Cc1ccc(Cl)cc1)[N+](=O)[O-] | 20 | 20 | [0.1516117 0.57031254 0.28444456 0.60625003] | [0.14470771 0.56562504 0.84946742 0.68906256] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.23 (m, 2H), 7.09 (d, J = 8.4 Hz, 2H), 4.75 (h, J = 6.8 Hz, 1H), 3.27 (dd, J = 14.0, 7.8 Hz, 1H), 2.99 (dd, J = 14.0, 6.4 Hz, 1H), 1.55 (d, J = 6.8 Hz, 3H) | null | [('m', [], '2H', 7.33, 7.23), ('d', ['8.4Hz'], '2H', 7.09, 7.09), ('hept', ['6.8Hz'], '1H', 4.75, 4.75), ('dd', ['14.0Hz', '7.8Hz'], '1H', 3.27, 3.27), ('dd', ['14.0Hz', '6.4Hz'], '1H', 2.99, 2.99), ('d', ['6.8Hz'], '3H', 1.55, 1.55)] | 10 | 5 | 10 |
10.1039_d1gc01907d | CC(Cc1ccc(Cl)cc1)[N+](=O)[O-] | 20 | 20 | [0.1516117 0.57031254 0.28444456 0.60625003] | [0.14470771 0.56562504 0.84946742 0.68906256] | 13C NMR | 101 MHz | CDCl3 | 133.90, 133.35, 130.27, 128.95, 84.17, 40.35, 18.79 | null | [(133.9, None, None), (133.35, None, None), (130.27, None, None), (128.95, None, None), (84.17, None, None), (40.35, None, None), (18.79, None, None)] | 9 | 7 | 7 |
10.1039_d1gc01907d | CC(Cc1ccc(Br)cc1)[N+](=O)[O-] | 20 | 20 | [0.15133554 0.71953128 0.2861015 0.75546881] | [0.14581235 0.72343753 0.85057205 0.84843753] | 1H NMR | 400 MHz | CDCl3 | 7.44 (d, J = 8.4 Hz, 2H), 7.04 (d, J = 8.4 Hz, 2H), 4.74 (h, J = 6.8 Hz, 1H), 3.26 (dd, J = 14.0, 7.8 Hz, 1H), 2.97 (dd, J = 14.0, 6.4 Hz, 1H), 1.55 (d, J = 6.7 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.44, 7.44), ('d', ['8.4Hz'], '2H', 7.04, 7.04), ('hept', ['6.8Hz'], '1H', 4.74, 4.74), ('dd', ['14.0Hz', '7.8Hz'], '1H', 3.26, 3.26), ('dd', ['14.0Hz', '6.4Hz'], '1H', 2.97, 2.97), ('d', ['6.7Hz'], '3H', 1.55, 1.55)] | 10 | 5 | 10 |
10.1039_d1gc01907d | CC(Cc1ccc(Br)cc1)[N+](=O)[O-] | 20 | 20 | [0.15133554 0.71953128 0.2861015 0.75546881] | [0.14581235 0.72343753 0.85057205 0.84843753] | 13C NMR | 101 MHz | CDCl3 | 134.41, 131.93, 130.63, 121.45, 84.09, 40.43, 18.82 | null | [(134.41, None, None), (131.93, None, None), (130.63, None, None), (121.45, None, None), (84.09, None, None), (40.43, None, None), (18.82, None, None)] | 9 | 7 | 7 |
10.1039_d1gc01907d | C(c1ccc(CC([N+](=O)[O-])C)cc1)#N | 21 | 21 | [0.1516117 0.37734376 0.2874823 0.41210941] | [0.13973684 0.38007813 0.84836274 0.50429689] | 1H NMR | 400 MHz | CDCl3 | 7.60 (d, J = 8.0 Hz, 2H), 7.28 (d, J = 8.0 Hz, 2H), 4.85-4.74 (m, 1H), 3.35 (dd, J = 14.0, 7.6 Hz, 1H), 3.09 (dd, J = 14.0, 6.0 Hz, 1H), 1.58 (d, J = 6.8 Hz, 3H) | null | [('d', ['8.0Hz'], '2H', 7.6, 7.6), ('d', ['8.0Hz'], '2H', 7.28, 7.28), ('m', [], '1H', 4.85, 4.74), ('dd', ['14.0Hz', '7.6Hz'], '1H', 3.35, 3.35), ('dd', ['14.0Hz', '6.0Hz'], '1H', 3.09, 3.09), ('d', ['6.8Hz'], '3H', 1.58, 1.58)] | 10 | 5 | 10 |
10.1039_d1gc01907d | C(c1ccc(CC([N+](=O)[O-])C)cc1)#N | 21 | 21 | [0.1516117 0.37734376 0.2874823 0.41210941] | [0.13973684 0.38007813 0.84836274 0.50429689] | 13C NMR | 101 MHz | CDCl3 | 140.85, 132.52, 129.72, 118.38, 111.48, 83.68, 40.77, 18.99 | null | [(140.85, None, None), (132.52, None, None), (129.72, None, None), (118.38, None, None), (111.48, None, None), (83.68, None, None), (40.77, None, None), (18.99, None, None)] | 10 | 8 | 8 |
10.1039_d1gc01907d | S(c1ccc(CC([N+](=O)[O-])C)cc1)(C)(=O)=O | 21 | 21 | [0.15105939 0.53359376 0.31150819 0.57031254] | [0.14636467 0.5386719 0.84725811 0.68828128] | 1H NMR | 400 MHz | CDCl3 | 7.88 (d, J = 8.4 Hz, 2H), 7.38 (d, J = 8.4 Hz, 2H), 4.87-4.76 (m, 1H), 3.39 (dd, J = 14.0, 8.0 Hz, 1H), 3.12 (dd, J = 14.0, 6.0 Hz, 1H), 3.04 (s, 3H), 1.59 (d, J = 6.8 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.88, 7.88), ('d', ['8.4Hz'], '2H', 7.38, 7.38), ('m', [], '1H', 4.87, 4.76), ('dd', ['14.0Hz', '8.0Hz'], '1H', 3.39, 3.39), ('dd', ['14.0Hz', '6.0Hz'], '1H', 3.12, 3.12), ('s', [], '3H', 3.04, 3.04), ('d', ['6.8Hz'], '3H', 1.59, 1.59)] | 13 | 6 | 13 |
10.1039_d1gc01907d | S(c1ccc(CC([N+](=O)[O-])C)cc1)(C)(=O)=O | 21 | 21 | [0.15105939 0.53359376 0.31150819 0.57031254] | [0.14636467 0.5386719 0.84725811 0.68828128] | 13C NMR | 101 MHz | CDCl3 | 141.82, 139.73, 129.95, 127.88, 83.75, 44.41, 40.59, 19.09 | null | [(141.82, None, None), (139.73, None, None), (129.95, None, None), (127.88, None, None), (83.75, None, None), (44.41, None, None), (40.59, None, None), (19.09, None, None)] | 10 | 8 | 8 |
10.1039_d1gc01907d | [N+](c1ccc(CC([N+](=O)[O-])C)cc1)(=O)[O-] | 21 | 21 | [0.15105939 0.71875007 0.29328166 0.75546881] | [0.14802163 0.72343753 0.84836274 0.84843753] | 1H NMR | 400 MHz | CDCl3 | 8.18 (d, J = 8.4 Hz, 2H), 7.37 (d, J = 8.4 Hz, 2H), 4.91-4.80 (m, 1H), 3.43 (dd, J = 14.0, 8.4 Hz, 1H), 3.17 (dd, J = 14.0, 6.0 Hz, 1H), 1.63 (d, J = 6.8 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 8.18, 8.18), ('d', ['8.4Hz'], '2H', 7.37, 7.37), ('m', [], '1H', 4.91, 4.8), ('dd', ['14.0Hz', '8.4Hz'], '1H', 3.43, 3.43), ('dd', ['14.0Hz', '6.0Hz'], '1H', 3.17, 3.17), ('d', ['6.8Hz'], '3H', 1.63, 1.63)] | 10 | 5 | 10 |
10.1039_d1gc01907d | [N+](c1ccc(CC([N+](=O)[O-])C)cc1)(=O)[O-] | 21 | 21 | [0.15105939 0.71875007 0.29328166 0.75546881] | [0.14802163 0.72343753 0.84836274 0.84843753] | 13C NMR | 101 MHz | CDCl3 | 147.30, 142.91, 129.86, 123.94, 83.68, 40.48, 19.03 | null | [(147.3, None, None), (142.91, None, None), (129.86, None, None), (123.94, None, None), (83.68, None, None), (40.48, None, None), (19.03, None, None)] | 9 | 7 | 7 |
10.1039_d1gc01907d | [N+](C(C)Cc1c[nH]c2ccccc12)(=O)[O-] | 22 | 22 | [0.15078323 0.38203126 0.27892136 0.42421876] | [0.14470771 0.38085941 0.84836274 0.5308594 ] | 1H NMR | 400 MHz | CDCl3 | 8.08 (s, 1H), 7.59 (d, J = 8.0 Hz, 1H), 7.37 (d, J = 8.0 Hz, 1H), 7.23 (t, J = 7.6 Hz, 1H), 7.17 (t, J = 7.6 Hz, 1H), 7.02 (s, 1H), 4.90 (h, J = 6.8 Hz, 1H), 3.50 (dd, J = 14.4, 7.2 Hz, 1H), 3.21 (dd, J = 14.4, 6.8 Hz, 1H), 1.59 (d, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 8.08, 8.08), ('d', ['8.0Hz'], '1H', 7.59, 7.59), ('d', ['8.0Hz'], '1H', 7.37, 7.37), ('t', ['7.6Hz'], '1H', 7.23, 7.23), ('t', ['7.6Hz'], '1H', 7.17, 7.17), ('s', [], '1H', 7.02, 7.02), ('hept', ['6.8Hz'], '1H', 4.9, 4.9), ('dd', ['14.4Hz', '7.2Hz'], '1H', 3.5, 3.5), ('dd', ['14.4Hz', '6.8Hz'], '1H', 3... | 12 | 9 | 12 |
10.1039_d1gc01907d | [N+](C(C)Cc1c[nH]c2ccccc12)(=O)[O-] | 22 | 22 | [0.15078323 0.38203126 0.27892136 0.42421876] | [0.14470771 0.38085941 0.84836274 0.5308594 ] | 13C NMR | 101 MHz | CDCl3 | 136.11, 126.91, 122.97, 122.35, 119.79, 118.21, 111.37, 109.86, 83.80, 31.20, 18.94 | null | [(136.11, None, None), (126.91, None, None), (122.97, None, None), (122.35, None, None), (119.79, None, None), (118.21, None, None), (111.37, None, None), (109.86, None, None), (83.8, None, None), (31.2, None, None), (18.94, None, None)] | 11 | 11 | 11 |
10.1039_d1gc01907d | [N+](CC(C)c1ccc(F)cc1)(=O)[O-] | 22 | 22 | [0.15105939 0.60078129 0.27726439 0.64765629] | [0.14829779 0.56679689 0.52663664 0.5777344 ] | 1H NMR | 400 MHz | CDCl3 | 7.20 (dd, J = 8.4, 5.2 Hz, 2H), 7.03 (t, J = 8.4 Hz, 2H), 4.55-4.43 (m, 2H), 3.63 (h, J = 7.2 Hz, 1H), 1.37 (d, J = 6.8 Hz, 3H) | null | [('dd', ['8.4Hz', '5.2Hz'], '2H', 7.2, 7.2), ('t', ['8.4Hz'], '2H', 7.03, 7.03), ('m', [], '2H', 4.55, 4.43), ('hept', ['7.2Hz'], '1H', 3.63, 3.63), ('d', ['6.8Hz'], '3H', 1.37, 1.37)] | 10 | 5 | 10 |
10.1039_d1gc01907d | [N+](CC(C)c1ccc(F)cc1)(=O)[O-] | 22 | 22 | [0.15105939 0.60078129 0.27726439 0.64765629] | [0.14829779 0.56679689 0.52663664 0.5777344 ] | 13C NMR | 101 MHz | CDCl3 | 162.04(d, J = 246 Hz ), 136.53(d, J = 2.7 Hz), 128.44(d, J = 8.0 Hz), 115.84(d, J = 21.5 Hz), 81.81, 37.96, 18.83 | null | [(162.04, 'd', 246.0), (136.53, 'd', 2.7), (128.44, 'd', 8.0), (115.84, 'd', 21.5), (81.81, None, None), (37.96, None, None), (18.83, None, None)] | 9 | 7 | 7 |
10.1039_d1gc01907d | C(c1ccc(C(C)C[N+](=O)[O-])cc1)(F)(F)F | 22 | 22 | [0.15188787 0.73789068 0.29328166 0.78632817] | [0.13366132 0.74062501 0.84725811 0.86406253] | 1H NMR | 400 MHz | CDCl3 | 7.61 (d, J = 8.0 Hz, 2H), 7.36 (d, J = 8.0 Hz, 2H), 4.61-4.49 (m, 2H), 3.72 (h, J = 7.2 Hz, 1H), 1.40 (d, J = 7.2 Hz, 3H) | null | [('d', ['8.0Hz'], '2H', 7.61, 7.61), ('d', ['8.0Hz'], '2H', 7.36, 7.36), ('m', [], '2H', 4.61, 4.49), ('hept', ['7.2Hz'], '1H', 3.72, 3.72), ('d', ['7.2Hz'], '3H', 1.4, 1.4)] | 10 | 5 | 10 |
10.1039_d1gc01907d | C(c1ccc(C(C)C[N+](=O)[O-])cc1)(F)(F)F | 22 | 22 | [0.15188787 0.73789068 0.29328166 0.78632817] | [0.13366132 0.74062501 0.84725811 0.86406253] | 13C NMR | 101 MHz | CDCl3 | 144.90, 129.95(q, J = 32.5 Hz), 127.35, 125.95(q, J = 3.8 Hz), 125.43(q, J = 272.9 Hz), 81.19, 38.41, 18.67 | null | [(144.9, None, None), (129.95, 'q', 32.5), (127.35, None, None), (125.95, 'q', 3.8), (125.43, 'q', 272.9), (81.19, None, None), (38.41, None, None), (18.67, None, None)] | 10 | 8 | 8 |
10.1039_d1gc01907d | [N+](CC(C)c1ccc(OC)cc1)(=O)[O-] | 22 | 22 | [0.15188787 0.87812504 0.30488037 0.92500004] | [0.29825254 0.87968753 0.84725811 0.89218756] | 1H NMR | 400 MHz | CDCl3 | 7.15 (d, J = 8.4 Hz, 2H), 6.87 (d, J = 8.8 Hz, 2H), 4.54-4.41 (m, 2H), 3.79 (s, 3H), 3.59 (h, J = 7.2 Hz, 1H), 1.35 (d, J = 7.2 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.15, 7.15), ('d', ['8.8Hz'], '2H', 6.87, 6.87), ('m', [], '2H', 4.54, 4.41), ('s', [], '3H', 3.79, 3.79), ('hept', ['7.2Hz'], '1H', 3.59, 3.59), ('d', ['7.2Hz'], '3H', 1.35, 1.35)] | 13 | 6 | 13 |
10.1039_d1gc01907d | [N+](CC(C)c1ccc(OC)cc1)(=O)[O-] | 22 | 22 | [0.15188787 0.87812504 0.30488037 0.92500004] | [0.29825254 0.87968753 0.84725811 0.89218756] | 13C NMR | 101 MHz | CDCl3 | 158.83, 132.78, 127.85, 114.24, 82.04, 55.19, 37.87, 18.74 | null | [(158.83, None, None), (132.78, None, None), (127.85, None, None), (114.24, None, None), (82.04, None, None), (55.19, None, None), (37.87, None, None), (18.74, None, None)] | 10 | 8 | 8 |
10.1039_d1gc01907d | O=[N+]([O-])CC(c1ccccc1)c1ccccc1 | 23 | 23 | [0.15078323 0.1716797 0.2573809 0.24160158] | [0.19773038 0.17695313 0.84836274 0.27265626] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.28 (m, 4H), 7.28-7.19 (m, 6H), 4.99-4.95 (m, 2H), 4.90 (dd, J = 9.2, 6.8 Hz, 1H) | null | [('m', [], '4H', 7.36, 7.28), ('m', [], '6H', 7.28, 7.19), ('m', [], '2H', 4.99, 4.95), ('dd', ['9.2Hz', '6.8Hz'], '1H', 4.9, 4.9)] | 13 | 5 | 13 |
10.1039_d1gc01907d | O=[N+]([O-])CC(c1ccccc1)c1ccccc1 | 23 | 23 | [0.15078323 0.1716797 0.2573809 0.24160158] | [0.19773038 0.17695313 0.84836274 0.27265626] | 13C NMR | 101 MHz | CDCl3 | 16, 128.99, 127.62, 127.55, 79.20, 48.92 | null | [(16.0, None, None), (128.99, None, None), (127.62, None, None), (127.55, None, None), (79.2, None, None), (48.92, None, None)] | 14 | 6 | 6 |
10.1039_d1ob01910d | c1(C)oc(N(C)S(=O)(=O)c2ccc(C)cc2)c(-c2ccccc2)c1C | 1 | 1 | [0.0978427 0.19335939 0.20425356 0.26406251] | [0.09342044 0.29765626 0.90656513 0.46171878] | 1H NMR | 400 MHz | CDCl3 | 7.53 (d, J = 8.2 Hz, 2H), 7.26-7.22 (m, 4H), 7.20-7.16 (m, 1H), 7.13 (t, J = 6.6 Hz, 2H), 2.91 (s, 3H), 2.31 (s, 3H), 2.07 (s, 3H), 1.81 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.53, 7.53), ('m', [], '4H', 7.26, 7.22), ('m', [], '1H', 7.2, 7.16), ('t', ['6.6Hz'], '2H', 7.13, 7.13), ('s', [], '3H', 2.91, 2.91), ('s', [], '3H', 2.31, 2.31), ('s', [], '3H', 2.07, 2.07), ('s', [], '3H', 1.81, 1.81)] | 21 | 9 | 21 |
10.1039_d1ob01910d | c1(C)oc(N(C)S(=O)(=O)c2ccc(C)cc2)c(-c2ccccc2)c1C | 1 | 1 | [0.0978427 0.19335939 0.20425356 0.26406251] | [0.09342044 0.29765626 0.90656513 0.46171878] | 13C NMR | 100 MHz | CDCl3 | 145.4, 143.7, 140.4, 135.6, 132.1, 129.4, 129.1, 128.4, 128.3, 127.2, 123.1, 115.1, 38.1, 21.7, 11.7, 9.4 | null | [(145.4, None, None), (143.7, None, None), (140.4, None, None), (135.6, None, None), (132.1, None, None), (129.4, None, None), (129.1, None, None), (128.4, None, None), (128.3, None, None), (127.2, None, None), (123.1, None, None), (115.1, None, None), (38.1, None, None), (21.7, None, None), (11.7, None, None), (9.4, N... | 20 | 16 | 16 |
10.1039_d1ob01910d | COc1ccc(-c2c(N(C)S(=O)(=O)c3ccc(C)cc3)oc(C)c2C)cc1 | 1 | 1 | [0.09673714 0.49687503 0.22332458 0.57968752] | [0.09286765 0.61875006 0.90656513 0.78281256] | 1H NMR | 400 MHz | CDCl3 | 7.62 (d, J = 8.2 Hz, 2H), 7.27 (d, J = 8.2 Hz, 2H), 7.20 (d, J = 8.6 Hz, 2H), 6.87 (d, J = 8.6 Hz, 2H), 3.79 (s, 3H), 2.98 (s, 3H), 2.39 (s, 3H), 2.13 (s, 3H), 1.87 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.62, 7.62), ('d', ['8.2Hz'], '2H', 7.27, 7.27), ('d', ['8.6Hz'], '2H', 7.2, 7.2), ('d', ['8.6Hz'], '2H', 6.87, 6.87), ('s', [], '3H', 3.79, 3.79), ('s', [], '3H', 2.98, 2.98), ('s', [], '3H', 2.39, 2.39), ('s', [], '3H', 2.13, 2.13), ('s', [], '3H', 1.87, 1.87)] | 23 | 9 | 23 |
10.1039_d1ob01910d | COc1ccc(-c2c(N(C)S(=O)(=O)c3ccc(C)cc3)oc(C)c2C)cc1 | 1 | 1 | [0.09673714 0.49687503 0.22332458 0.57968752] | [0.09286765 0.61875006 0.90656513 0.78281256] | 13C NMR | 100 MHz | CDCl3 | 158.8, 145.2, 143.7, 140.1, 135.6, 130.2, 129.4, 128.2, 124.3, 122.7, 115.2, 113.9, 55.3, 38.1, 21.7, 11.7, 9.5 | null | [(158.8, None, None), (145.2, None, None), (143.7, None, None), (140.1, None, None), (135.6, None, None), (130.2, None, None), (129.4, None, None), (128.2, None, None), (124.3, None, None), (122.7, None, None), (115.2, None, None), (113.9, None, None), (55.3, None, None), (38.1, None, None), (21.7, None, None), (11.7, ... | 21 | 17 | 17 |
10.1039_d1ob01910d | c1(C(=O)OC)ccc(-c2c(N(C)S(=O)(=O)c3ccc(C)cc3)oc(C)c2C)cc1 | 2 | 2 | [0.0979809 0.11152344 0.23949352 0.19785157] | [0.09342044 0.23476564 0.90656513 0.3980469 ] | 1H NMR | 400 MHz | CDCl3 | 8.02 (d, J = 8.5 Hz, 2H), 7.62 (d, J = 8.5 Hz, 2H), 7.44 (d, J = 8.1 Hz, 2H), 7.22 (d, J = 8.1 Hz, 2H), 3.93 (s, 3H), 3.04 (s, 3H), 2.41 (s, 3H), 2.18 (s, 3H), 1.92 (s, 3H) | null | [('d', ['8.5Hz'], '2H', 8.02, 8.02), ('d', ['8.5Hz'], '2H', 7.62, 7.62), ('d', ['8.1Hz'], '2H', 7.44, 7.44), ('d', ['8.1Hz'], '2H', 7.22, 7.22), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 3.04, 3.04), ('s', [], '3H', 2.41, 2.41), ('s', [], '3H', 2.18, 2.18), ('s', [], '3H', 1.92, 1.92)] | 23 | 9 | 23 |
10.1039_d1ob01910d | c1(C(=O)OC)ccc(-c2c(N(C)S(=O)(=O)c3ccc(C)cc3)oc(C)c2C)cc1 | 2 | 2 | [0.0979809 0.11152344 0.23949352 0.19785157] | [0.09342044 0.23476564 0.90656513 0.3980469 ] | 13C NMR | 100 MHz | CDCl3 | 167.1, 145.9, 143.9, 140.9, 137.0, 135.4, 129.7, 129.5, 128.9, 128.8, 128.2, 122.2, 114.9, 52.2, 38.1, 21.7, 11.7, 9.5 | null | [(167.1, None, None), (145.9, None, None), (143.9, None, None), (140.9, None, None), (137.0, None, None), (135.4, None, None), (129.7, None, None), (129.5, None, None), (128.9, None, None), (128.8, None, None), (128.2, None, None), (122.2, None, None), (114.9, None, None), (52.2, None, None), (38.1, None, None), (21.7,... | 22 | 18 | 18 |
10.1039_d1ob01910d | c1(C)oc(N(C)S(=O)(=O)c2ccc(C)cc2)c(C(C)(C)C)c1C | 2 | 2 | [0.09611525 0.42734377 0.20452995 0.47890626] | [0.09342044 0.51171879 0.90656513 0.67421876] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 8.2 Hz, 2H), 7.31 (d, J = 8.2 Hz, 2H), 3.02 (s, 3H), 2.45 (s, 3H), 2.03 (s, 6H), 1.39 (s, 9H) | null | [('d', ['8.2Hz'], '2H', 7.74, 7.74), ('d', ['8.2Hz'], '2H', 7.31, 7.31), ('s', [], '3H', 3.02, 3.02), ('s', [], '3H', 2.45, 2.45), ('s', [], '6H', 2.03, 2.03), ('s', [], '9H', 1.39, 1.39)] | 25 | 7 | 25 |
10.1039_d1ob01910d | c1(C)oc(N(C)S(=O)(=O)c2ccc(C)cc2)c(C(C)(C)C)c1C | 2 | 2 | [0.09611525 0.42734377 0.20452995 0.47890626] | [0.09342044 0.51171879 0.90656513 0.67421876] | 13C NMR | 100 MHz | CDCl3 | 145.2, 143.6, 138.9, 135.6, 129.4, 128.7, 128.6, 115.2, 38.5, 31.8, 30.2, 21.7, 11.9, 11.3 | null | [(145.2, None, None), (143.6, None, None), (138.9, None, None), (135.6, None, None), (129.4, None, None), (128.7, None, None), (128.6, None, None), (115.2, None, None), (38.5, None, None), (31.8, None, None), (30.2, None, None), (21.7, None, None), (11.9, None, None), (11.3, None, None)] | 18 | 14 | 14 |
10.1039_d1ob01910d | c1(C)oc(N(C)S(=O)(=O)c2ccc(C)cc2)c(C)c1C | 2 | 2 | [0.09742812 0.70625004 0.20411536 0.75625001] | [0.09342044 0.79062506 0.90601242 0.88906251] | 1H NMR | 400 MHz | CDCl3 | 7.65 (d, J = 8.1 Hz, 2H), 7.29 (d, J = 8.1 Hz, 2H), 3.06 (s, 3H), 2.44 (s, 3H), 2.06 (s, 3H), 1.84 (s, 6H) | null | [('d', ['8.1Hz'], '2H', 7.65, 7.65), ('d', ['8.1Hz'], '2H', 7.29, 7.29), ('s', [], '3H', 3.06, 3.06), ('s', [], '3H', 2.44, 2.44), ('s', [], '3H', 2.06, 2.06), ('s', [], '6H', 1.84, 1.84)] | 19 | 7 | 19 |
10.1039_d1ob01910d | c1(C)oc(N(C)S(=O)(=O)c2ccc(C)cc2)c(C)c1C | 2 | 2 | [0.09742812 0.70625004 0.20411536 0.75625001] | [0.09342044 0.79062506 0.90601242 0.88906251] | 13C NMR | 100 MHz | CDCl3 | 144.4, 143.7, 140.1, 135.3, 129.5, 128.1, 117.5, 116.0, 37.5, 21.7, 11.5, 8.6, 8.4 | null | [(144.4, None, None), (143.7, None, None), (140.1, None, None), (135.3, None, None), (129.5, None, None), (128.1, None, None), (117.5, None, None), (116.0, None, None), (37.5, None, None), (21.7, None, None), (11.5, None, None), (8.6, None, None), (8.4, None, None)] | 15 | 13 | 13 |
10.1039_d1ob01910d | C(Cc1c(N(C)S(=O)(=O)c2ccc(C)cc2)oc(C)c1C)c1ccccc1 | 3 | 3 | [0.09646074 0.18828126 0.20812304 0.24882814] | [0.09342044 0.27656251 0.90656513 0.44101565] | 1H NMR | 400 MHz | CDCl3 | 7.67 (d, J = 8.6 Hz, 2H), 7.31-7.25 (m, 5H), 7.19 (d, J = 7.7 Hz, 2H), 2.86-2.81 (m, 5H), 2.69-2.67 (m, 2H), 2.44 (s, 3H), 2.06 (t, J = 2.3 Hz, 3H), 1.88 (s, 3H) | null | [('d', ['8.6Hz'], '2H', 7.67, 7.67), ('m', [], '5H', 7.31, 7.25), ('d', ['7.7Hz'], '2H', 7.19, 7.19), ('m', [], '5H', 2.86, 2.81), ('m', [], '2H', 2.69, 2.67), ('s', [], '3H', 2.44, 2.44), ('t', ['2.3Hz'], '3H', 2.06, 2.06), ('s', [], '3H', 1.88, 1.88)] | 25 | 11 | 25 |
10.1039_d1ob01910d | C(Cc1c(N(C)S(=O)(=O)c2ccc(C)cc2)oc(C)c1C)c1ccccc1 | 3 | 3 | [0.09646074 0.18828126 0.20812304 0.24882814] | [0.09342044 0.27656251 0.90656513 0.44101565] | 13C NMR | 100 MHz | CDCl3 | 144.8, 143.7, 142.0, 140.4, 135.4, 129.5, 128.7, 128.4, 128.2, 126.0, 121.1, 115.5, 37.6, 35.4, 25.7, 21.7, 11.5, 8.7 | null | [(144.8, None, None), (143.7, None, None), (142.0, None, None), (140.4, None, None), (135.4, None, None), (129.5, None, None), (128.7, None, None), (128.4, None, None), (128.2, None, None), (126.0, None, None), (121.1, None, None), (115.5, None, None), (37.6, None, None), (35.4, None, None), (25.7, None, None), (21.7, ... | 22 | 18 | 18 |
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