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_d0qo00440e | CC1(C)OB(CCCCc2ccccc2)OC1(C)C | 4 | 4 | [0.15105939 0.49296878 0.36425471 0.56640629] | [0.14967859 0.63164065 0.70586436 0.64492189] | 1H NMR | 400 MHz | CDCl3 | 7.28-7.24 (m, 2H), 7.18-7.14 (m, 3H), 2.61 (t, J = 7.5 Hz, 2H), 1.67-1.59 (m, 2H), 1.51-1.43 (m, 2H), 1.24 (s, 12H), 0.81 (t, J = 7.8 Hz, 2H) | null | [('m', [], '2H', 7.28, 7.24), ('m', [], '3H', 7.18, 7.14), ('t', ['7.5Hz'], '2H', 2.61, 2.61), ('m', [], '2H', 1.67, 1.59), ('m', [], '2H', 1.51, 1.43), ('s', [], '12H', 1.24, 1.24), ('t', ['7.8Hz'], '2H', 0.81, 0.81)] | 25 | 8 | 25 |
10.1039_d0qo00440e | COc1ccc(CCCCB2OC(C)(C)C(C)(C)O2)cc1 | 4 | 5 | [0.15078323 0.79765628 0.40043165 0.87421879] | [0.15464947 0.09418946 0.68487621 0.10781251] | 1H NMR | 400 MHz | CDCl3 | 7.09 (d, J = 8.0 Hz, 2H), 6.81 (d, J = 7.9 Hz, 2H), 3.78 (s, 3H), 2.61-2.53 (m, 2H), 1.63-1.56 (m, 2H), 1.49-1.42 (m, 2H), 1.24 (s, 12H), 0.81 (t, J = 7.8 Hz, 2H) | null | [('d', ['8.0Hz'], '2H', 7.09, 7.09), ('d', ['7.9Hz'], '2H', 6.81, 6.81), ('s', [], '3H', 3.78, 3.78), ('m', [], '2H', 2.61, 2.53), ('m', [], '2H', 1.63, 1.56), ('m', [], '2H', 1.49, 1.42), ('s', [], '12H', 1.24, 1.24), ('t', ['7.8Hz'], '2H', 0.81, 0.81)] | 27 | 8 | 27 |
10.1039_d0qo00440e | CC1(C)OB(CCCCc2ccc(Br)cc2)OC1(C)C | 5 | 5 | [0.15133554 0.28828126 0.39435614 0.36484377] | [0.14898819 0.42734377 0.70807361 0.44140629] | 1H NMR | 400 MHz | CDCl3 | 7.37 (d, J = 7.0 Hz, 2H), 7.04 (d, J = 7.3 Hz, 2H), 2.55 (t, J = 7.5 Hz, 2H), 1.63-1.55 (m, 2H), 1.48-1.40 (m, 2H), 1.24 (s, 12H), 0.80 (t, J = 7.7 Hz, 2H) | null | [('d', ['7.0Hz'], '2H', 7.37, 7.37), ('d', ['7.3Hz'], '2H', 7.04, 7.04), ('t', ['7.5Hz'], '2H', 2.55, 2.55), ('m', [], '2H', 1.63, 1.55), ('m', [], '2H', 1.48, 1.4), ('s', [], '12H', 1.24, 1.24), ('t', ['7.7Hz'], '2H', 0.8, 0.8)] | 24 | 7 | 24 |
10.1039_d0qo00440e | CC1(C)OB(CCCCc2ccccc2Cl)OC1(C)C | 5 | 5 | [0.15133554 0.62031254 0.35900769 0.69843754] | [0.1495405 0.76093754 0.70752127 0.77500006] | 1H NMR | 400 MHz | CDCl3 | 7.31 (d, J = 7.7 Hz, 1H), 7.21-7.08 (m, 3H), 2.71 (t, J = 7.6 Hz, 2H), 1.66-1.58 (m, 2H), 1.54-1.47 (m, 2H), 1.24 (s, 12H), 0.83 (t, J = 7.8 Hz, 2H) | null | [('d', ['7.7Hz'], '1H', 7.31, 7.31), ('m', [], '3H', 7.21, 7.08), ('t', ['7.6Hz'], '2H', 2.71, 2.71), ('m', [], '2H', 1.66, 1.58), ('m', [], '2H', 1.54, 1.47), ('s', [], '12H', 1.24, 1.24), ('t', ['7.8Hz'], '2H', 0.83, 0.83)] | 24 | 9 | 24 |
10.1039_d0qo00440e | CC1(C)OB(CCCCCCCBr)OC1(C)C | 6 | 6 | [0.15133554 0.17246094 0.3938038 0.22285157] | [0.14802163 0.28027346 0.85167668 0.43476563] | 1H NMR | 400 MHz | CDCl3 | 3.39 (t, J = 6.8 Hz, 2H), 1.87-1.79 (m, 2H), 1.40-1.38 (m, 4H), 1.33-1.29 (m, 4H), 1.24 (s, 12H), 0.76 (t, J = 7.7 Hz, 2H) | null | [('t', ['6.8Hz'], '2H', 3.39, 3.39), ('m', [], '2H', 1.87, 1.79), ('m', [], '4H', 1.4, 1.38), ('m', [], '4H', 1.33, 1.29), ('s', [], '12H', 1.24, 1.24), ('t', ['7.7Hz'], '2H', 0.76, 0.76)] | 26 | 8 | 26 |
10.1039_d0qo00440e | CC1(C)OB(CCCCCCCBr)OC1(C)C | 6 | 6 | [0.15133554 0.17246094 0.3938038 0.22285157] | [0.14802163 0.28027346 0.85167668 0.43476563] | 13C NMR | 101 MHz | CDCl3 | 82.9, 34.0, 32.8, 32.1, 28.5, 28.1, 24.8, 23.9 | null | [(82.9, None, None), (34.0, None, None), (32.8, None, None), (32.1, None, None), (28.5, None, None), (28.1, None, None), (24.8, None, None), (23.9, None, None)] | 13 | 9 | 8 |
10.1039_d0qo00440e | COC(=O)CCCCCB1OC(C)(C)C(C)(C)O1 | 6 | 6 | [0.15105939 0.49375002 0.37916735 0.56875001] | [0.14857395 0.6039063 0.70862595 0.61796878] | 1H NMR | 400 MHz | CDCl3 | 3.65 (s, 3H), 2.29 (t, J = 7.4 Hz, 2H), 1.66-1.57 (m, 2H), 1.46-1.38 (m, 2H), 1.35-1.25 (m, 2H), 1.23 (s, 12H), 0.77 (t, J = 7.6 Hz, 2H) | null | [('s', [], '3H', 3.65, 3.65), ('t', ['7.4Hz'], '2H', 2.29, 2.29), ('m', [], '2H', 1.66, 1.57), ('m', [], '2H', 1.46, 1.38), ('m', [], '2H', 1.35, 1.25), ('s', [], '12H', 1.23, 1.23), ('t', ['7.6Hz'], '2H', 0.77, 0.77)] | 25 | 7 | 25 |
10.1039_d0qo00440e | COC(=O)CCCCCB1OC(C)(C)C(C)(C)O1 | 6 | 6 | [0.15105939 0.49375002 0.37916735 0.56875001] | [0.14857395 0.6039063 0.70862595 0.61796878] | 13C NMR | 101 MHz | CDCl3 | 174.3, 82.9, 51.4, 34.1, 31.8, 24.82, 24.80, 23.6 | null | [(174.3, None, None), (82.9, None, None), (51.4, None, None), (34.1, None, None), (31.8, None, None), (24.82, None, None), (24.8, None, None), (23.6, None, None)] | 13 | 9 | 8 |
10.1039_d0qo00440e | C#CCCCCCB1OC(C)(C)C(C)(C)O1 | 6 | 6 | [0.15216403 0.76406251 0.35928383 0.83750006] | [0.14926434 0.87343751 0.70586436 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 2.19-2.15 (m, 2H), 1.94-1.90 (m, 1H), 1.56-1.49 (m, 2H), 1.44-1.35 (m, 4H), 1.24 (s, 12H), 0.78 (t, J = 7.0 Hz, 2H) | null | [('m', [], '2H', 2.19, 2.15), ('m', [], '1H', 1.94, 1.9), ('m', [], '2H', 1.56, 1.49), ('m', [], '4H', 1.44, 1.35), ('s', [], '12H', 1.24, 1.24), ('t', ['7.0Hz'], '2H', 0.78, 0.78)] | 23 | 7 | 23 |
10.1039_d0qo00440e | C#CCCCCCB1OC(C)(C)C(C)(C)O1 | 6 | 6 | [0.15216403 0.76406251 0.35928383 0.83750006] | [0.14926434 0.87343751 0.70586436 0.88593754] | 13C NMR | 101 MHz | CDCl3 | 84.8, 82.9, 68.0, 31.5, 28.3, 24.8, 23.5, 18.3 | null | [(84.8, None, None), (82.9, None, None), (68.0, None, None), (31.5, None, None), (28.3, None, None), (24.8, None, None), (23.5, None, None), (18.3, None, None)] | 13 | 9 | 8 |
10.1039_d0qo00440e | CC(CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1 | 7 | 7 | [0.15105939 0.2339844 0.3637024 0.30664062] | [0.14802163 0.37226563 0.84891508 0.41289065] | 1H NMR | 400 MHz | CD2Cl2 | 7.25 (t, J = 7.3 Hz, 2H), 7.20-7.12 (m, 3H), 2.58 (t, J = 7.9 Hz, 2H), 1.67-1.57 (m, 2H), 1.49-1.40 (m, 1H), 1.36-1.28 (m, 1H), 1.20 (s, 12H), 1.03-0.95 (m, 1H), 0.93 (d, J = 7.0 Hz, 3H) | null | [('t', ['7.3Hz'], '2H', 7.25, 7.25), ('m', [], '3H', 7.2, 7.12), ('t', ['7.9Hz'], '2H', 2.58, 2.58), ('m', [], '2H', 1.67, 1.57), ('m', [], '1H', 1.49, 1.4), ('m', [], '1H', 1.36, 1.28), ('s', [], '12H', 1.2, 1.2), ('m', [], '1H', 1.03, 0.95), ('d', ['7.0Hz'], '3H', 0.93, 0.93)] | 27 | 9 | 27 |
10.1039_d0qo00440e | CC(CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1 | 7 | 7 | [0.15105939 0.2339844 0.3637024 0.30664062] | [0.14802163 0.37226563 0.84891508 0.41289065] | 13C NMR | 101 MHz | CD2Cl2 | 143.5, 128.8, 128.5, 125.9, 83.2, 36.5, 33.4, 31.2, 25.0, 24.9, 15.7 | null | [(143.5, None, None), (128.8, None, None), (128.5, None, None), (125.9, None, None), (83.2, None, None), (36.5, None, None), (33.4, None, None), (31.2, None, None), (25.0, None, None), (24.9, None, None), (15.7, None, None)] | 17 | 11 | 11 |
10.1039_d0qo00440e | CC1(C)OB(CCC2CCCCC2)OC1(C)C | 7 | 7 | [0.15105939 0.62265631 0.32006915 0.69687506] | [0.14967859 0.76093754 0.71635841 0.77500006] | 1H NMR | 400 MHz | CDCl3 | 1.74-1.60 (m, 5H), 1.31-1.26 (m, 2H), 1.24 (s, 12H), 1.23-1.02 (m, 4H), 0.87-0.82 (m, 2H), 0.77-0.73 (m, 2H) | null | [('m', [], '5H', 1.74, 1.6), ('m', [], '2H', 1.31, 1.26), ('s', [], '12H', 1.24, 1.24), ('m', [], '4H', 1.23, 1.02), ('m', [], '2H', 0.87, 0.82), ('m', [], '2H', 0.77, 0.73)] | 27 | 7 | 27 |
10.1039_d0qo00440e | CC1(C)OB(CCC2CCCCC2)OC1(C)C | 7 | 7 | [0.15105939 0.62265631 0.32006915 0.69687506] | [0.14967859 0.76093754 0.71635841 0.77500006] | 13C NMR | 101 MHz | CDCl3 | 82.8, 39.9, 33.0, 31.4, 26.8, 26.8, 24.8 | null | [(82.8, None, None), (39.9, None, None), (33.0, None, None), (31.4, None, None), (26.8, None, None), (26.8, None, None), (24.8, None, None)] | 14 | 8 | 7 |
10.1039_d0qo00440e | CC1(C)OB(CCC2CCCC2)OC1(C)C | 8 | 8 | [0.15105939 0.08808594 0.32559235 0.15664064] | [0.14857395 0.21445313 0.71746303 0.22890626] | 1H NMR | 400 MHz | CDCl3 | 1.76-1.65 (m, 3H), 1.62-1.45 (m, 4H), 1.43-1.37 (m, 2H), 1.24 (s, 12H), 1.11-1.03 (m, 2H), 0.77 (t, J = 8.2 Hz, 2H) | null | [('m', [], '3H', 1.76, 1.65), ('m', [], '4H', 1.62, 1.45), ('m', [], '2H', 1.43, 1.37), ('s', [], '12H', 1.24, 1.24), ('m', [], '2H', 1.11, 1.03), ('t', ['8.2Hz'], '2H', 0.77, 0.77)] | 25 | 6 | 25 |
10.1039_d0qo00440e | CC1(C)OB(CCC2CCCC2)OC1(C)C | 8 | 8 | [0.15105939 0.08808594 0.32559235 0.15664064] | [0.14857395 0.21445313 0.71746303 0.22890626] | 13C NMR | 101 MHz | CDCl3 | 82.8, 42.6, 32.3, 30.2, 25.2, 24.8 | null | [(82.8, None, None), (42.6, None, None), (32.3, None, None), (30.2, None, None), (25.2, None, None), (24.8, None, None)] | 13 | 7 | 6 |
10.1039_d0qo00440e | CC1(C)OB(CCC2CCC2)OC1(C)C | 8 | 8 | [0.15078323 0.37968753 0.29217701 0.45859377] | [0.14802163 0.52031253 0.85609524 0.67265628] | 1H NMR | 400 MHz | CDCl3 | 2.22-2.15 (m, 1H), 2.04-1.96 (m, 2H), 1.83-1.74 (m, 2H), 1.61-1.53 (m, 2H), 1.50-1.44 (m, 2H), 1.24 (s, 12H), 0.68-0.64 (m, 2H) | null | [('m', [], '1H', 2.22, 2.15), ('m', [], '2H', 2.04, 1.96), ('m', [], '2H', 1.83, 1.74), ('m', [], '2H', 1.61, 1.53), ('m', [], '2H', 1.5, 1.44), ('s', [], '12H', 1.24, 1.24), ('m', [], '2H', 0.68, 0.64)] | 23 | 6 | 23 |
10.1039_d0qo00440e | CCCC[C@H](CC)CCB1OC(C)(C)C(C)(C)O1 | 9 | 9 | [0.1516117 0.31796877 0.3637024 0.39140628] | [0.14912627 0.45546876 0.71580607 0.46953128] | 1H NMR | 400 MHz | CDCl3 | 1.39-1.32 (m, 2H), 1.28-1.14 (m, 9H), 1.24 (s, 12H), 0.87 (t, J = 6.2 Hz, 3H), 0.82 (t, J = 6.9 Hz, 3H), 0.74-0.70 (m, 2H) | null | [('m', [], '2H', 1.39, 1.32), ('m', [], '9H', 1.28, 1.14), ('s', [], '12H', 1.24, 1.24), ('t', ['6.2Hz'], '3H', 0.87, 0.87), ('t', ['6.9Hz'], '3H', 0.82, 0.82), ('m', [], '2H', 0.74, 0.7)] | 31 | 10 | 31 |
10.1039_d0qo00440e | CC1(C)OB(CCC23CC4CC(CC(C4)C2)C3)OC1(C)C | 9 | 9 | [0.15105939 0.67656253 0.33415331 0.75468753] | [0.14802163 0.81640632 0.71580607 0.83046876] | 1H NMR | 400 MHz | CDCl3 | 1.92 (s, 3H), 1.68 (d, J = 11.5 Hz, 3H), 1.60 (d, J = 11.7 Hz, 3H), 1.42 (s, 6H), 1.24 (s, 12H), 1.19-1.14 (m, 2H), 0.70-0.65 (m, 2H) | null | [('s', [], '3H', 1.92, 1.92), ('d', ['11.5Hz'], '3H', 1.68, 1.68), ('d', ['11.7Hz'], '3H', 1.6, 1.6), ('s', [], '6H', 1.42, 1.42), ('s', [], '12H', 1.24, 1.24), ('m', [], '2H', 1.19, 1.14), ('m', [], '2H', 0.7, 0.65)] | 31 | 6 | 31 |
10.1039_d0qo00440e | CC(C)(C)CCB1OC(C)(C)C(C)(C)O1 | 10 | 10 | [0.1502309 0.11777344 0.29493861 0.18261721] | [0.15464947 0.24218752 0.68487621 0.25625001] | 1H NMR | 400 MHz | CDCl3 | 1.31-1.27 (m, 2H), 1.24 (s, 12H), 0.84 (s, 9H), 0.71 (t, J = 8.0 Hz, 2H) | null | [('m', [], '2H', 1.31, 1.27), ('s', [], '12H', 1.24, 1.24), ('s', [], '9H', 0.84, 0.84), ('t', ['8.0Hz'], '2H', 0.71, 0.71)] | 25 | 4 | 25 |
10.1039_d0qo00440e | CCCCCCCCCCCCCCCCCCCB1OC(C)(C)C(C)(C)O1 | 10 | 10 | [0.15133554 0.37480472 0.42970459 0.42500001] | [0.14912627 0.48359379 0.71691075 0.49765627] | 1H NMR | 400 MHz | CDCl3 | 1.43-1.35 (m, 2H), 1.31-1.25 (m, 32H), 1.24 (s, 12H), 0.88 (t, J = 6.8 Hz, 3H), 0.76 (t, J = 7.8 Hz, 2H) | null | [('m', [], '2H', 1.43, 1.35), ('m', [], '32H', 1.31, 1.25), ('s', [], '12H', 1.24, 1.24), ('t', ['6.8Hz'], '3H', 0.88, 0.88), ('t', ['7.8Hz'], '2H', 0.76, 0.76)] | 51 | 20 | 51 |
10.1039_d0qo00440e | CCCCCCCC/C=C\CCCCCCCCCB1OC(C)(C)C(C)(C)O1 | 10 | 10 | [0.15133554 0.72890626 0.42086746 0.77890631] | [0.14912627 0.83593757 0.71691075 0.84843753] | 1H NMR | 400 MHz | CDCl3 | 5.38-5.31 (m, 2H), 2.03-1.98 (m, 4H), 1.43-1.25 (m, 26H), 1.24 (s, 12H), 0.88 (t, J = 6.9 Hz, 3H), 0.76 (t, J = 7.6 Hz, 2H) | null | [('m', [], '2H', 5.38, 5.31), ('m', [], '4H', 2.03, 1.98), ('m', [], '26H', 1.43, 1.25), ('s', [], '12H', 1.24, 1.24), ('t', ['6.9Hz'], '3H', 0.88, 0.88), ('t', ['7.6Hz'], '2H', 0.76, 0.76)] | 49 | 20 | 49 |
10.1039_d0qo00440e | CCCCCCCC/C=C\CCCCCCCCCB1OC(C)(C)C(C)(C)O1 | 10 | 10 | [0.15133554 0.72890626 0.42086746 0.77890631] | [0.14912627 0.83593757 0.71691075 0.84843753] | 13C NMR | 101 MHz | CDCl3 | 129.92, 129.88, 82.8, 32.4, 31.9, 29.80 (2C), 29.77, 29.69, 29.55 (2C), 29.52, 29.4, 29.3, 27.2 (2C), 24.8, 24.0, 22.7, 14.1 | null | [(129.92, None, None), (129.88, None, None), (82.8, None, None), (32.4, None, None), (31.9, None, None), (29.8, None, None), (29.77, None, None), (29.69, None, None), (29.55, None, None), (29.52, None, None), (29.4, None, None), (29.3, None, None), (27.2, None, None), (24.8, None, None), (24.0, None, None), (22.7, None... | 25 | 21 | 17 |
10.1039_d0qo00440e | Cc1ccc(C)c(OCCCC(C)(C)CCB2OC(C)(C)C(C)(C)O2)c1 | 11 | 11 | [0.15078323 0.25429689 0.42970459 0.32421875] | [0.14912627 0.38164065 0.71580607 0.39492189] | 1H NMR | 400 MHz | CDCl3 | 7.00 (d, J = 7.3 Hz, 1H), 6.65 (d, J = 7.4 Hz, 1H), 6.62 (s, 1H), 3.90 (t, J = 6.4 Hz, 2H), 2.31 (s, 3H), 2.18 (s, 3H), 1.78-1.71 (m, 2H), 1.38-1.32 (m, 4H), 1.26 (s, 12H), 0.87 (s, 6H), 0.74-0.70 (m, 2H) | null | [('d', ['7.3Hz'], '1H', 7.0, 7.0), ('d', ['7.4Hz'], '1H', 6.65, 6.65), ('s', [], '1H', 6.62, 6.62), ('t', ['6.4Hz'], '2H', 3.9, 3.9), ('s', [], '3H', 2.31, 2.31), ('s', [], '3H', 2.18, 2.18), ('m', [], '2H', 1.78, 1.71), ('m', [], '4H', 1.38, 1.32), ('s', [], '12H', 1.26, 1.26), ('s', [], '6H', 0.87, 0.87), ('m', [], '... | 37 | 12 | 37 |
10.1039_d0qo00440e | CC1(C)OB(CCCCC(=O)c2ccc(-c3ccccc3)cc2)OC1(C)C | 11 | 11 | [0.15105939 0.57265626 0.46091065 0.65546879] | [0.14912627 0.71484382 0.75225917 0.72890626] | 1H NMR | 400 MHz | CDCl3 | 8.03 (d, J = 8.1 Hz, 2H), 7.67 (d, J = 8.1 Hz, 2H), 7.63 (d, J = 7.5 Hz, 2H), 7.47 (t, J = 7.4 Hz, 2H), 7.43-7.34 (m, 1H), 3.00 (t, J = 7.4 Hz, 2H), 1.82-1.72 (m, 2H), 1.57-1.50 (m, 2H), 1.24 (s, 12H), 0.90-0.80 (m, 2H) | null | [('d', ['8.1Hz'], '2H', 8.03, 8.03), ('d', ['8.1Hz'], '2H', 7.67, 7.67), ('d', ['7.5Hz'], '2H', 7.63, 7.63), ('t', ['7.4Hz'], '2H', 7.47, 7.47), ('m', [], '1H', 7.43, 7.34), ('t', ['7.4Hz'], '2H', 3.0, 3.0), ('m', [], '2H', 1.82, 1.72), ('m', [], '2H', 1.57, 1.5), ('s', [], '12H', 1.24, 1.24), ('m', [], '2H', 0.9, 0.8)... | 29 | 10 | 29 |
10.1039_d0qo00440e | CC1(C)OB(CCCCC(=O)c2ccc(-c3ccccc3)cc2)OC1(C)C | 11 | 11 | [0.15105939 0.57265626 0.46091065 0.65546879] | [0.14912627 0.71484382 0.75225917 0.72890626] | 13C NMR | 101 MHz | CDCl3 | 200.2, 145.5, 140.0, 135.8, 128.9, 128.7, 128.1, 127.3, 127.2, 83.0, 38.6, 27.1, 24.8, 23.9 | null | [(200.2, None, None), (145.5, None, None), (140.0, None, None), (135.8, None, None), (128.9, None, None), (128.7, None, None), (128.1, None, None), (127.3, None, None), (127.2, None, None), (83.0, None, None), (38.6, None, None), (27.1, None, None), (24.8, None, None), (23.9, None, None)] | 23 | 15 | 14 |
10.1039_d0qo00440e | N1(C(=O)OC(C)(C)C)CCC[C@H]1CCB1OC(C)(C)C(C)(C)O1 | 12 | 12 | [0.15078323 0.64296876 0.32918243 0.69531257] | [0.14912627 0.76093754 0.84946742 0.80156253] | 1H NMR | 400 MHz | CDCl3 | 3.78-3.59 (m, 1H), 3.48-3.21 (m, 2H), 1.94-1.64 (m, 5H), 1.45 (s, 9H), 1.39-1.29 (m, 1H), 1.23 (s, 12H), 0.73-0.68 (m, 2H) | null | [('m', [], '1H', 3.78, 3.59), ('m', [], '2H', 3.48, 3.21), ('m', [], '5H', 1.94, 1.64), ('s', [], '9H', 1.45, 1.45), ('m', [], '1H', 1.39, 1.29), ('s', [], '12H', 1.23, 1.23), ('m', [], '2H', 0.73, 0.68)] | 32 | 8 | 32 |
10.1039_d0qo00440e | C(=O)(OCc1ccccc1)N1CCC[C@H]1CCB1OC(C)(C)C(C)(C)O1 | 13 | 13 | [0.15078323 0.11660157 0.32863012 0.16601562] | [0.14857395 0.22402345 0.71691075 0.23808595] | 1H NMR | 400 MHz | CDCl3 | 7.35-7.26 (m, 5H), 5.14-5.08 (m, 2H), 3.86-3.74 (br. s, 1H), 3.51-3.30 (m, 2H), 1.97-1.62 (m, 5H), 1.47-1.38 (m, 1H), 1.22 (s, 12H), 0.76-0.64 (m, 2H) | null | [('m', [], '5H', 7.35, 7.26), ('m', [], '2H', 5.14, 5.08), ('brs', [], '1H', 3.86, 3.74), ('m', [], '2H', 3.51, 3.3), ('m', [], '5H', 1.97, 1.62), ('m', [], '1H', 1.47, 1.38), ('s', [], '12H', 1.22, 1.22), ('m', [], '2H', 0.76, 0.64)] | 30 | 11 | 30 |
10.1039_d0qo00440e | N1(C(=O)OC(C)(C)C)CCCC[C@H]1CCB1OC(C)(C)C(C)(C)O1 | 13 | 13 | [0.15105939 0.47539065 0.31951684 0.54882816] | [0.14802163 0.61289068 0.84836274 0.6824219 ] | 1H NMR | 400 MHz | CDCl3 | 4.11 (s, 1H), 3.94 (d, J = 13.5 Hz, 1H), 2.76 (t, J = 12.8 Hz, 1H), 1.82-1.71 (m, 1H), 1.60-1.48 (m, 6H), 1.44 (s, 9H), 1.40-1.30 (m, 1H), 1.24 (s, 12H), 0.70 (t, J = 8.3 Hz, 2H) | null | [('s', [], '1H', 4.11, 4.11), ('d', ['13.5Hz'], '1H', 3.94, 3.94), ('t', ['12.8Hz'], '1H', 2.76, 2.76), ('m', [], '1H', 1.82, 1.71), ('m', [], '6H', 1.6, 1.48), ('s', [], '9H', 1.44, 1.44), ('m', [], '1H', 1.4, 1.3), ('s', [], '12H', 1.24, 1.24), ('t', ['8.3Hz'], '2H', 0.7, 0.7)] | 34 | 9 | 34 |
10.1039_d0qo00440e | N(C(=O)OC(C)(C)C)[C@@H](CCB1OC(C)(C)C(C)(C)O1)Cc1ccccc1 | 15 | 15 | [0.15188787 0.45546876 0.35458912 0.53203128] | [0.15464947 0.59414064 0.68487621 0.60820315] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.23 (m, 2H), 7.22-7.12 (m, 3H), 4.61 (d, J = 8.4 Hz, 1H), 3.70 (s, 1H), 2.88-2.80 (m, 1H), 2.70-2.65 (m, 1H), 1.67-1.59 (m, 1H), 1.44-1.30 (m, 1H), 1.39 (s, 9H), 1.23 (s, 12H), 0.80 (t, J = 7.3 Hz, 2H) | null | [('m', [], '2H', 7.3, 7.23), ('m', [], '3H', 7.22, 7.12), ('d', ['8.4Hz'], '1H', 4.61, 4.61), ('s', [], '1H', 3.7, 3.7), ('m', [], '1H', 2.88, 2.8), ('m', [], '1H', 2.7, 2.65), ('m', [], '1H', 1.67, 1.59), ('m', [], '1H', 1.44, 1.3), ('s', [], '9H', 1.39, 1.39), ('s', [], '12H', 1.23, 1.23), ('t', ['7.3Hz'], '2H', 0.8,... | 34 | 10 | 34 |
10.1039_d0qo00440e | N(C(=O)OC(C)(C)C)[C@@H](CCSC)CCB1OC(C)(C)C(C)(C)O1 | 15 | 16 | [0.15216403 0.78671881 0.3451997 0.88515626] | [0.15464947 0.09423829 0.68487621 0.10771485] | 1H NMR | 400 MHz | CDCl3 | 4.51 (d, J = 7.5 Hz, 1H), 3.55 (s, 1H), 2.55-2.39 (m, 2H), 2.08 (s, 3H), 1.79-1.70 (m, 1H), 1.66-1.57 (m, 2H), 1.50-1.40 (m, 1H), 1.41 (s, 9H), 1.23 (s, 12H), 0.83-0.77 (m, 2H) | null | [('d', ['7.5Hz'], '1H', 4.51, 4.51), ('s', [], '1H', 3.55, 3.55), ('m', [], '2H', 2.55, 2.39), ('s', [], '3H', 2.08, 2.08), ('m', [], '1H', 1.79, 1.7), ('m', [], '2H', 1.66, 1.57), ('m', [], '1H', 1.5, 1.4), ('s', [], '9H', 1.41, 1.41), ('s', [], '12H', 1.23, 1.23), ('m', [], '2H', 0.83, 0.77)] | 34 | 9 | 34 |
10.1039_d0qo00440e | N(C(=O)OC(C)(C)C)C(CCCCB1OC(C)(C)C(C)(C)O1)C(=O)OCc1ccccc1 | 16 | 16 | [0.15119747 0.28906252 0.4385417 0.36640626] | [0.14912627 0.42734377 0.71691075 0.44140629] | 1H NMR | 400 MHz | CDCl3 | 7.41-7.30 (m, 5H), 5.20-5.08 (m, 2H), 5.00 (d, J = 8.5 Hz, 1H), 4.34-4.28 (m, 1H), 1.78 (s, 1H), 1.70-1.55 (m, 2H), 1.43 (s, 9H), 1.39-1.29 (m, 3H), 1.23 (s, 12H), 0.73 (t, J = 7.5 Hz, 2H) | null | [('m', [], '5H', 7.41, 7.3), ('m', [], '2H', 5.2, 5.08), ('d', ['8.5Hz'], '1H', 5.0, 5.0), ('m', [], '1H', 4.34, 4.28), ('s', [], '1H', 1.78, 1.78), ('m', [], '2H', 1.7, 1.55), ('s', [], '9H', 1.43, 1.43), ('m', [], '3H', 1.39, 1.29), ('s', [], '12H', 1.23, 1.23), ('t', ['7.5Hz'], '2H', 0.73, 0.73)] | 38 | 12 | 38 |
10.1039_c5cc04856g | O=[N+]([O-])CC1c2ccccc2CCN1c1ccc(C(F)(F)F)cc1 | 5 | 5 | [0.14249844 0.61679693 0.30129029 0.68398439] | [0.13973684 0.70000003 0.85719987 0.82031257] | 1H NMR | 400 MHz | CDCl3 | 7.54 (d, J = 8.4 Hz, 2H), 7.33-7.24 (m, 3H), 7.17 (d, J = 7.6 Hz, 1H), 7.04 (d, J = 8.4 Hz, 2H), 5.63 (dd, J = 7.2, 7.2 Hz, 1H), 4.90 (dd, J =12.0, 7.2 Hz, 1H), 4.62 (dd, J = 12.0, 7.2 Hz, 1H), 3.75-3.68 (m, 2H), 3.17-3.11 (m, 1H), 2.90 (dt, J = 16.4, 5.6 Hz, 1H) | null | [('d', ['8.4Hz'], '2H', 7.54, 7.54), ('m', [], '3H', 7.33, 7.24), ('d', ['7.6Hz'], '1H', 7.17, 7.17), ('d', ['8.4Hz'], '2H', 7.04, 7.04), ('dd', ['7.2Hz', '7.2Hz'], '1H', 5.63, 5.63), ('dd', ['12.0Hz', '7.2Hz'], '1H', 4.9, 4.9), ('dd', ['12.0Hz', '7.2Hz'], '1H', 4.62, 4.62), ('m', [], '2H', 3.75, 3.68), ('m', [], '1H',... | 15 | 10 | 15 |
10.1039_c5cc04856g | [N+](CC1c2ccccc2CCN1Cc1ccc(OC)cc1)(=O)[O-] | 6 | 6 | [0.14222228 0.57695315 0.32421155 0.64023443] | [0.14028915 0.65703128 0.85719987 0.77734382] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.12 (m, 6H), 6.90 (d, J = 8.8 Hz, 2H), 4.77 (dd, J = 11.6, 10.0 Hz, 1H), 4.58 (dd, J = 10.0, 4.4 Hz, 1H), 4.51 (dd, J = 11.6, 4.4 Hz, 1H), 3.85 (s, 3H), 3.82 (d, J = 12.8 Hz, 1H), 3.73 (d, J = 12.8 Hz, 1H), 3.28-3.20 (m, 1H), 3.11-2.95 (m ,2H), 2.76 (dd, J = 16.8, 3.2 Hz, 1H) | null | [('m', [], '6H', 7.3, 7.12), ('d', ['8.8Hz'], '2H', 6.9, 6.9), ('dd', ['11.6Hz', '10.0Hz'], '1H', 4.77, 4.77), ('dd', ['10.0Hz', '4.4Hz'], '1H', 4.58, 4.58), ('dd', ['11.6Hz', '4.4Hz'], '1H', 4.51, 4.51), ('s', [], '3H', 3.85, 3.85), ('d', ['12.8Hz'], '1H', 3.82, 3.82), ('d', ['12.8Hz'], '1H', 3.73, 3.73), ('m', [], '1... | 20 | 12 | 20 |
10.1039_c5cc04856g | [N+](CC1c2ccccc2CCN1Cc1ccc(OC)cc1)(=O)[O-] | 6 | 6 | [0.14222228 0.57695315 0.32421155 0.64023443] | [0.14028915 0.65703128 0.85719987 0.77734382] | 13C NMR | 100 MHz | CDCl3 | 158.7, 135.2, 132.0, 130.1, 129.8, 129.5, 127.6, 127.4, 126.4, 113.6, 79.4, 59.3, 56.8, 55.2, 41.6, 22.8 | null | [(158.7, None, None), (135.2, None, None), (132.0, None, None), (130.1, None, None), (129.8, None, None), (129.5, None, None), (127.6, None, None), (127.4, None, None), (126.4, None, None), (113.6, None, None), (79.4, None, None), (59.3, None, None), (56.8, None, None), (55.2, None, None), (41.6, None, None), (22.8, No... | 18 | 16 | 16 |
10.1039_c5cc04856g | c1(N2CCc3ccccc3C2C(C(OC)=O)C(OC)=O)ccccc1 | 7 | 8 | [0.14222228 0.80546878 0.26097098 0.87734376] | [0.14028915 0.12285157 0.85609524 0.22207033] | 1H NMR | 400 MHz | CDCl3 | 7.23-7.09 (m, 6H), 6.98 (d, J = 8.0 Hz, 2H), 6.76 (dd, J = 7.2, 7.2 Hz, 1H), 5.71 (d, J = 9.2 Hz, 1H), 3.95 (d, J = 9.2 Hz, 1H), 3.73-3.60 (m, 2H), 3.66 (s, 3H), 3.55 (s, 3H), 3.11-3.03 (m, 1H), 2.88 (dt, J = 16.4, 5.2 Hz, 1H) | null | [('m', [], '6H', 7.23, 7.09), ('d', ['8.0Hz'], '2H', 6.98, 6.98), ('dd', ['7.2Hz', '7.2Hz'], '1H', 6.76, 6.76), ('d', ['9.2Hz'], '1H', 5.71, 5.71), ('d', ['9.2Hz'], '1H', 3.95, 3.95), ('m', [], '2H', 3.73, 3.6), ('s', [], '3H', 3.66, 3.66), ('s', [], '3H', 3.55, 3.55), ('m', [], '1H', 3.11, 3.03), ('dt', ['16.4Hz', '5.... | 21 | 12 | 21 |
10.1039_c5cc04856g | c1(N2CCc3ccccc3C2C(C(OC)=O)C(OC)=O)ccccc1 | 7 | 8 | [0.14222228 0.80546878 0.26097098 0.87734376] | [0.14028915 0.12285157 0.85609524 0.22207033] | 13C NMR | 100 MHz | CDCl3 | 168.1, 167.2, 148.6, 135.5, 134.6, 128.9, 128.8, 127.5, 126.9, 125.9, 118.5, 115.0, 59.1, 58.1, 52.5, 52.4, 42.2, 26.1 | null | [(168.1, None, None), (167.2, None, None), (148.6, None, None), (135.5, None, None), (134.6, None, None), (128.9, None, None), (128.8, None, None), (127.5, None, None), (126.9, None, None), (125.9, None, None), (118.5, None, None), (115.0, None, None), (59.1, None, None), (58.1, None, None), (52.5, None, None), (52.4, ... | 20 | 16 | 18 |
10.1039_c5cc04856g | c1ccc(N2CCc3ccccc3C2c2c[nH]c3ccccc23)cc1 | 9 | 9 | [0.14277459 0.25585939 0.24384906 0.33164065] | [0.13973684 0.35781251 0.85719987 0.45703129] | 1H NMR | 400 MHz | CDCl3 | 7.92 (bs, 1H), 7.55 (d, J =8.0 Hz, 1H), 7.33-7.14 (m, 8H), 7.05-7.02 (m, 3H), 6.78 (dd, J = 7.6, 7.6 Hz, 1H), 6.63 (s, 1H), 6.18 (s, 1H), 3.64 (dd, J = 7.6, 4.8 Hz, 2H), 3.12-3.04 (m, 1H), 2.82 (dt, J = 16.0, 4.8 Hz, 1H) | null | [('brs', [], '1H', 7.92, 7.92), ('d', ['8.0Hz'], '1H', 7.55, 7.55), ('m', [], '8H', 7.33, 7.14), ('m', [], '3H', 7.05, 7.02), ('dd', ['7.6Hz', '7.6Hz'], '1H', 6.78, 6.78), ('s', [], '1H', 6.63, 6.63), ('s', [], '1H', 6.18, 6.18), ('dd', ['7.6Hz', '4.8Hz'], '2H', 3.64, 3.64), ('m', [], '1H', 3.12, 3.04), ('dt', ['16.0Hz... | 20 | 16 | 20 |
10.1039_c5cc04856g | c1ccc(N2CCc3ccccc3C2c2c[nH]c3ccccc23)cc1 | 9 | 9 | [0.14277459 0.25585939 0.24384906 0.33164065] | [0.13973684 0.35781251 0.85719987 0.45703129] | 13C NMR | 100 MHz | CDCl3 | 149.6, 137.3, 136.5, 135.4, 129.1, 128.7, 127.9, 126.5, 126.3, 125.4, 124.0, 122.0, 119.5, 119.2, 118.0, 115.7, 110.9, 56.6, 42.3, 26.6 | null | [(149.6, None, None), (137.3, None, None), (136.5, None, None), (135.4, None, None), (129.1, None, None), (128.7, None, None), (127.9, None, None), (126.5, None, None), (126.3, None, None), (125.4, None, None), (124.0, None, None), (122.0, None, None), (119.5, None, None), (119.2, None, None), (118.0, None, None), (115... | 23 | 21 | 20 |
10.1039_c5cc04856g | c1ccc(N2C(c3c(C)[nH]c4c3cccc4)c3c(cccc3)CC2)cc1 | 9 | 9 | [0.14263651 0.51015626 0.243711 0.58671878] | [0.14084148 0.61484381 0.85664758 0.71328126] | 1H NMR | 400 MHz | CDCl3 | 7.65 (bs, 1H), 7.22-7.02 (m, 11H), 6.92 (dd, J = 8.0, 8.0 Hz, 1H), 6.87 (dd, J = 7.6, 7.6 Hz, 1H), 5.99 (s, 1H), 3.74-3.61 (m, 2H), 3.15-2.99 (m, 2H), 2.01 (s, 3H) | null | [('brs', [], '1H', 7.65, 7.65), ('m', [], '11H', 7.22, 7.02), ('dd', ['8.0Hz', '8.0Hz'], '1H', 6.92, 6.92), ('dd', ['7.6Hz', '7.6Hz'], '1H', 6.87, 6.87), ('s', [], '1H', 5.99, 5.99), ('m', [], '2H', 3.74, 3.61), ('m', [], '2H', 3.15, 2.99), ('s', [], '3H', 2.01, 2.01)] | 22 | 16 | 22 |
10.1039_c5cc04856g | c1ccc(N2C(c3c(C)[nH]c4c3cccc4)c3c(cccc3)CC2)cc1 | 9 | 9 | [0.14263651 0.51015626 0.243711 0.58671878] | [0.14084148 0.61484381 0.85664758 0.71328126] | 13C NMR | 100 MHz | CDCl3 | 150.7, 137.8, 135.1, 134.7, 133.2, 128.7, 128.5, 128.1, 126.1, 125.9, 120.6, 120.0, 119.5, 119,3, 119.0, 113.2, 109.9, 57.0, 45.7, 27.9 12.2 | null | [(150.7, None, None), (27.9, None, None), (137.8, None, None), (135.1, None, None), (134.7, None, None), (133.2, None, None), (128.7, None, None), (128.5, None, None), (128.1, None, None), (126.1, None, None), (125.9, None, None), (120.6, None, None), (120.0, None, None), (119.5, None, None), (119.0, None, None), (3.0,... | 24 | 22 | 22 |
10.1039_c5cc04856g | c1ccc(N2C(c3c(C)n(C)c4c3cccc4)c3c(cccc3)CC2)cc1 | 10 | 10 | [0.14222228 0.25351565 0.24412523 0.33007812] | [0.14028915 0.35820315 0.85719987 0.45664065] | 1H NMR | 400 MHz | CDCl3 | 7.21-7.16 (m, 5H), 7.09-7.01 (m, 5H), 6.94-6.81 (m, 3H), 6.00 (s, 1H), 3.73-3.55 (m, 2H), 3.59 (s, 3H), 3.13-2.96 (m, 2H), 2.12 (s, 3H) | null | [('m', [], '5H', 7.21, 7.16), ('m', [], '5H', 7.09, 7.01), ('m', [], '3H', 6.94, 6.81), ('s', [], '1H', 6.0, 6.0), ('m', [], '2H', 3.73, 3.55), ('s', [], '3H', 3.59, 3.59), ('m', [], '2H', 3.13, 2.96), ('s', [], '3H', 2.12, 2.12)] | 24 | 16 | 24 |
10.1039_c5cc04856g | c1ccc(N2C(c3c(C)n(C)c4c3cccc4)c3c(cccc3)CC2)cc1 | 10 | 10 | [0.14222228 0.25351565 0.24412523 0.33007812] | [0.14028915 0.35820315 0.85719987 0.45664065] | 13C NMR | 100 MHz | CDCl3 | 150.8, 138.0, 136.2, 135.2, 128.6, 128.5, 128.2, 127.6, 126.1, 120.1, 120.0, 119.4, 118.99, 118.97, 112,6, 108.3, 57.1, 45.9, 29.4,27.8, 10.6 | null | [(150.8, None, None), (138.0, None, None), (136.2, None, None), (135.2, None, None), (128.6, None, None), (128.5, None, None), (128.2, None, None), (127.6, None, None), (126.1, None, None), (120.1, None, None), (120.0, None, None), (119.4, None, None), (118.99, None, None), (118.97, None, None), (112.0, None, None), (6... | 25 | 23 | 22 |
10.1039_c5cc04856g | [C-]#[N+]C1c2ccccc2CCN1c1ccccc1 | 10 | 10 | [0.14222228 0.50546877 0.24357291 0.55234377] | [0.13918451 0.57109378 0.85609524 0.66875003] | 1H NMR | 400 MHz | CDCl3 | 7.35-7.19 (m, 6H), 7.07-6.96 (d, J = 7.6 Hz, 2H), 6.98 (d, J = 7.6 Hz, 1H), 5.48 (s, 1H), 3.77-3.71 (m, 1H), 3.48-3.42 (m, 1H), 3.17-3.08 (m, 1H), 2.93 (dt, J = 16.4, 3.6 Hz, 1H) | null | [('m', [], '6H', 7.35, 7.19), ('d', ['7.6Hz'], '2H', 7.07, 6.96), ('d', ['7.6Hz'], '1H', 6.98, 6.98), ('s', [], '1H', 5.48, 5.48), ('m', [], '1H', 3.77, 3.71), ('m', [], '1H', 3.48, 3.42), ('m', [], '1H', 3.17, 3.08), ('dt', ['16.4Hz', '3.6Hz'], '1H', 2.93, 2.93)] | 14 | 10 | 14 |
10.1039_c5cc04856g | [C-]#[N+]C1c2ccccc2CCN1c1ccccc1 | 10 | 10 | [0.14222228 0.50546877 0.24357291 0.55234377] | [0.13918451 0.57109378 0.85609524 0.66875003] | 13C NMR | 100 MHz | CDCl3 | 148.2, 134.4, 129.4, 129.2, 128.6, 126.9, 126.7, 121.7, 117.6, 117.4, 53.1, 44.1, 28.5 | null | [(148.2, None, None), (134.4, None, None), (129.4, None, None), (129.2, None, None), (128.6, None, None), (126.9, None, None), (126.7, None, None), (121.7, None, None), (117.6, None, None), (117.4, None, None), (53.1, None, None), (44.1, None, None), (28.5, None, None)] | 16 | 14 | 13 |
10.1039_c5cc04856g | O=[N+]([O-])CC1N(c2ccccc2)CCCC1 | 11 | 11 | [0.14194611 0.22578126 0.23528812 0.28515627] | [0.13918451 0.29394533 0.85609524 0.39238284] | 1H NMR | 400 MHz | CDCl3 | 7.28-7.22 (m, 2H), 6.95 (d, J = 8.0 Hz, 2H), 6.86 (dd, J = 8.0, 8.0 Hz, 1H), 4.55-4.51 (m, 2H), 4.45-4.38 (m, 1H), 3.39 (dt, J = 12.8, 3.2 Hz, 1H), 2.90-2.84 (m, 1H), 1.93-1.87 (m, 1H), 1.80-1.57 (m, 5H) | null | [('m', [], '2H', 7.28, 7.22), ('d', ['8.0Hz'], '2H', 6.95, 6.95), ('dd', ['8.0Hz', '8.0Hz'], '1H', 6.86, 6.86), ('m', [], '2H', 4.55, 4.51), ('m', [], '1H', 4.45, 4.38), ('dt', ['12.8Hz', '3.2Hz'], '1H', 3.39, 3.39), ('m', [], '1H', 2.9, 2.84), ('m', [], '1H', 1.93, 1.87), ('m', [], '5H', 1.8, 1.57)] | 16 | 9 | 16 |
10.1039_c5cc04856g | O=[N+]([O-])CC1N(c2ccccc2)CCCC1 | 11 | 11 | [0.14194611 0.22578126 0.23528812 0.28515627] | [0.13918451 0.29394533 0.85609524 0.39238284] | 13C NMR | 100 MHz | CDCl3 | 149.1, 129.4, 120.3, 116.8, 73.2, 54.9, 44.5, 26.4, 25.0, 19.1 | null | [(149.1, None, None), (129.4, None, None), (120.3, None, None), (116.8, None, None), (73.2, None, None), (54.9, None, None), (44.5, None, None), (26.4, None, None), (25.0, None, None), (19.1, None, None)] | 12 | 10 | 10 |
10.1039_c5cc04856g | O=[N+]([O-])CC1N(c2ccccc2)CCC1 | 11 | 11 | [0.14222228 0.44296877 0.23059338 0.49453126] | [0.14028915 0.50781254 0.85719987 0.60468754] | 1H NMR | 400 MHz | CDCl3 | 7.28-7.22 (m, 2H), 6.75 (dd, J = 7.6, 7.6 Hz, 1H), 6.66 (d, J = 7.6 Hz, 2H), 4.60 (dd, J = 11.2, 2.8 Hz, 1H), 4.42-4.37 (m, 1H), 4.18-4.13 (m, 1H), 3.48-3.44 (m, 1H), 3.21-3.15 (m, 1H), 2.13-2.04 (m,4H) | null | [('m', [], '2H', 7.28, 7.22), ('dd', ['7.6Hz', '7.6Hz'], '1H', 6.75, 6.75), ('d', ['7.6Hz'], '2H', 6.66, 6.66), ('dd', ['11.2Hz', '2.8Hz'], '1H', 4.6, 4.6), ('m', [], '1H', 4.42, 4.37), ('m', [], '1H', 4.18, 4.13), ('m', [], '1H', 3.48, 3.44), ('m', [], '1H', 3.21, 3.15), ('m', [], '4H', 2.13, 2.04)] | 14 | 8 | 14 |
10.1039_c5cc04856g | O=[N+]([O-])CC1N(c2ccccc2)CCC1 | 11 | 11 | [0.14222228 0.44296877 0.23059338 0.49453126] | [0.14028915 0.50781254 0.85719987 0.60468754] | 13C NMR | 100 MHz | CDCl3 | 145.6, 129.5, 117.2, 111.9, 75.7, 57.4, 48.1, 29.3, 22.8 | null | [(145.6, None, None), (129.5, None, None), (117.2, None, None), (111.9, None, None), (75.7, None, None), (57.4, None, None), (48.1, None, None), (29.3, None, None), (22.8, None, None)] | 11 | 9 | 9 |
10.1039_c5cc04856g | COC(=O)C(C(=O)OC)C1CCCN1c1ccccc1 | 11 | 11 | [0.14166995 0.65625 0.25102922 0.70937501] | [0.14028915 0.72031256 0.85443828 0.82031257] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.24 (m, 2H), 6.73 (dd, J = 7.2, 7.2 Hz, 1H), 6.67 (d, J = 8.0 Hz, 2H), 4.65-4.61 (m, 1H), 3.85 (d, J = 6.0 Hz, 1H), 3.74 (s, 3H), 3.61 (s, 3H), 3.55-3.50 (m, 1H), 3.25 (m, 1H), 2.19-2.14 (m, 2H), 2.108-2.00 (m, 2H) | null | [('m', [], '2H', 7.29, 7.24), ('dd', ['7.2Hz', '7.2Hz'], '1H', 6.73, 6.73), ('d', ['8.0Hz'], '2H', 6.67, 6.67), ('m', [], '1H', 4.65, 4.61), ('d', ['6.0Hz'], '1H', 3.85, 3.85), ('s', [], '3H', 3.74, 3.74), ('s', [], '3H', 3.61, 3.61), ('m', [], '1H', 3.55, 3.5), ('m', [], '1H', 3.25, 3.25), ('m', [], '2H', 2.19, 2.14),... | 19 | 9 | 19 |
10.1039_c5cc04856g | COC(=O)C(C(=O)OC)C1CCCN1c1ccccc1 | 11 | 11 | [0.14166995 0.65625 0.25102922 0.70937501] | [0.14028915 0.72031256 0.85443828 0.82031257] | 13C NMR | 100 MHz | CDCl3 | 168.4(9), 168.4(4), 146.4, 129.1, 116.4, 112.3, 57.7, 53.1, 52.4, 52.3, 48.6, 29.5, 23.0 | null | [(168.4, None, None), (168.4, None, None), (146.4, None, None), (129.1, None, None), (116.4, None, None), (112.3, None, None), (57.7, None, None), (53.1, None, None), (52.4, None, None), (52.3, None, None), (48.6, None, None), (29.5, None, None), (23.0, None, None)] | 15 | 11 | 13 |
10.1039_c5cc04856g | [N+](CCN(C)c1ccc(OC)cc1)(=O)[O-] | 12 | 12 | [0.14249844 0.35468751 0.29466246 0.40351563] | [0.14028915 0.42187504 0.85499062 0.49843751] | 1H NMR | 400 MHz | CDCl3 | 6.85 (d, J = 8.8 Hz, 2H), 6.75 (d, J = 8.8 Hz, 2H), 4.54 (t, J = 6.4 Hz, 2H), 3.89 (t, J = 6.4 Hz, 2H), 3.77 (s, 3H), 2.90 (s, 3H) | null | [('d', ['8.8Hz'], '2H', 6.85, 6.85), ('d', ['8.8Hz'], '2H', 6.75, 6.75), ('t', ['6.4Hz'], '2H', 4.54, 4.54), ('t', ['6.4Hz'], '2H', 3.89, 3.89), ('s', [], '3H', 3.77, 3.77), ('s', [], '3H', 2.9, 2.9)] | 14 | 6 | 14 |
10.1039_c5cc04856g | [N+](CCN(C)c1ccc(OC)cc1)(=O)[O-] | 12 | 12 | [0.14249844 0.35468751 0.29466246 0.40351563] | [0.14028915 0.42187504 0.85499062 0.49843751] | 13C NMR | 100 MHz | CDCl3 | 152.7, 142.6, 115.4, 114.8, 72.7, 55.7, 51.9, 39.5 | null | [(152.7, None, None), (142.6, None, None), (115.4, None, None), (114.8, None, None), (72.7, None, None), (55.7, None, None), (51.9, None, None), (39.5, None, None)] | 10 | 8 | 8 |
10.1039_c5cc04856g | CC1C=CC(N(CP(OCC)(OCC)=O)C)=CC=1 | 12 | 12 | [0.14194611 0.54921876 0.29438629 0.59296879] | [0.13973684 0.61445317 0.8555429 0.71132814] | 13C NMR | 100 MHz | CDCl3 | 147.4, 129.4, 126.7, 113.2, 62.1 (d, J = 6.6 Hz), 50.4 (d, J = 161.7 Hz), 39.4, 20.2, 16.5 (d, J = 5.8 Hz) | null | [(147.4, None, None), (129.4, None, None), (126.7, None, None), (113.2, None, None), (62.1, 'd', 6.6), (50.4, 'd', 161.7), (39.4, None, None), (20.2, None, None), (16.5, 'd', 5.8)] | 13 | 9 | 9 |
10.1039_c5cc04856g | O(C1c2ccccc2CCN1c1ccccc1)C | 12 | 12 | [0.14222228 0.78476568 0.24384906 0.83750006] | [0.13973684 0.85000001 0.85609524 0.88437506] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.18 (m, 6H), 7.00 (d, J = 8.4 Hz, 2H), 6.84 (dd, J = 7.2, 7.2 Hz, 1H), 5.63 (s, 1H), 3.73-3.67 (m, 1H), 3.57-3.51 (m, 1H), 3.28 (s, 3H), 3.10-3.03 (m, 1H), 2.97-2.90 (m, 1H) | null | [('m', [], '6H', 7.3, 7.18), ('d', ['8.4Hz'], '2H', 7.0, 7.0), ('dd', ['7.2Hz', '7.2Hz'], '1H', 6.84, 6.84), ('s', [], '1H', 5.63, 5.63), ('m', [], '1H', 3.73, 3.67), ('m', [], '1H', 3.57, 3.51), ('s', [], '3H', 3.28, 3.28), ('m', [], '1H', 3.1, 3.03), ('m', [], '1H', 2.97, 2.9)] | 17 | 11 | 17 |
10.1039_c5cc04856g | O(C1c2ccccc2CCN1c1ccccc1)C | 12 | 12 | [0.14222228 0.78476568 0.24384906 0.83750006] | [0.13973684 0.85000001 0.85609524 0.88437506] | 13C NMR | 100 MHz | CDCl3 | 148.8, 135.9, 135.35, 129.0, 128.2, 128.1, 127.9, 127.8, 125.9, 114.6, 88.2, 53.4, 43.8, 27.82 | null | [(148.8, None, None), (135.9, None, None), (135.35, None, None), (129.0, None, None), (128.2, None, None), (128.1, None, None), (127.9, None, None), (127.8, None, None), (125.9, None, None), (114.6, None, None), (88.2, None, None), (53.4, None, None), (43.8, None, None), (27.82, None, None)] | 16 | 14 | 14 |
10.1002_anie.201308377 | CC(C)(C)[Si](C)(C)Oc1cc(C=C(Br)Br)c(Br)cc1 | 2 | 2 | [0.69540185 0.23046877 0.87008149 0.27421876] | [0.11719013 0.22070314 0.88334828 0.4089844 ] | 1H NMR | 300 MHz | CDCl3 | 7.46 (s, 1H), 7.41 (d, J = 8.7 Hz, 1H), 7.09 (d, J = 2.7 Hz, 1H), 6.71 (dd, J = 8.7, 2.7 Hz, 1H), 0.98 (s, 9H), 0.21 (s, 6H) | null | [('s', [], '1H', 7.46, 7.46), ('d', ['8.7Hz'], '1H', 7.41, 7.41), ('d', ['2.7Hz'], '1H', 7.09, 7.09), ('dd', ['8.7Hz', '2.7Hz'], '1H', 6.71, 6.71), ('s', [], '9H', 0.98, 0.98), ('s', [], '6H', 0.21, 0.21)] | 19 | 6 | 19 |
10.1002_anie.201308377 | CC(C)(C)[Si](C)(C)Oc1cc(/C=C(/c2ccccc2)Br)c(Br)cc1 | 2 | 2 | [0.69540185 0.42578129 0.87450372 0.47109376] | [0.11663735 0.47031252 0.88279547 0.63750003] | 1H NMR | 300 MHz | CDCl3 | 7.75-7.68 (m, 2H), 7.46 (d, J = 8.7 Hz, 1H), 7.44-7.35 (m, 3H), 7.30 (d, J = 2.7 Hz, 1H), 7.24 (s, 1H), 6.73 (dd, J = 8.7, 2.7 Hz, 1H), 1.01 (s, 9H), 0.23 (s, 6H) | null | [('m', [], '2H', 7.75, 7.68), ('d', ['8.7Hz'], '1H', 7.46, 7.46), ('m', [], '3H', 7.44, 7.35), ('d', ['2.7Hz'], '1H', 7.3, 7.3), ('s', [], '1H', 7.24, 7.24), ('dd', ['8.7Hz', '2.7Hz'], '1H', 6.73, 6.73), ('s', [], '9H', 1.01, 1.01), ('s', [], '6H', 0.23, 0.23)] | 24 | 9 | 24 |
10.1002_anie.201308377 | CC(C)(C)[Si](C)(C)Oc1cc(/C=C(/c2ccccc2)Br)c(Br)cc1 | 2 | 2 | [0.69540185 0.42578129 0.87450372 0.47109376] | [0.11663735 0.47031252 0.88279547 0.63750003] | 13C NMR | 75 MHz | CDCl3 | 154.8 (C), 140.2 (C), 137.8 (C), 133.2 (CH), 129.6 (CH), 129.2 (CH), 128.6 (CH x 2), 128.1 (CH x 2), 126.9 (C), 122.6 (CH), 121.8 (CH), 115.6 (C), 25.8 | null | [(154.8, None, None), (140.2, None, None), (137.8, None, None), (133.2, None, None), (129.6, None, None), (129.2, None, None), (128.6, None, None), (128.1, None, None), (126.9, None, None), (122.6, None, None), (121.8, None, None), (115.6, None, None), (25.8, None, None)] | 20 | 15 | 13 |
10.1002_anie.201308377 | COc1ccc2c(ccc3ccc4ccc(Br)cc4c32)c1 | 4 | 4 | [0.73630781 0.61015628 0.87671483 0.72421881] | [0.11663735 0.60000001 0.886665 0.90937504] | 1H NMR | 300 MHz | CDCl3 | 9.19 (d, J = 1.5 Hz, 1H), 8.92 (d, J = 9.3 Hz, 1H), 7.86-7.72 (m, 5H), 7.68 (dd, J = 8.7, 2.1 Hz, 1H), 7.40-7.32 (m, 2H), 4.00 (s, 3H) | null | [('d', ['1.5Hz'], '1H', 9.19, 9.19), ('d', ['9.3Hz'], '1H', 8.92, 8.92), ('m', [], '5H', 7.86, 7.72), ('dd', ['8.7Hz', '2.1Hz'], '1H', 7.68, 7.68), ('m', [], '2H', 7.4, 7.32), ('s', [], '3H', 4.0, 4.0)] | 13 | 11 | 13 |
10.1039_c2cc30413a | CCCCOC(=O)c1c(C=O)nn2c(-c3ccccc3)cc3ccccc3c12 | 2 | 2 | [0.17933135 0.21757814 0.35234376 0.31054689] | [0.17693016 0.3373047 0.81943941 0.52031253] | 1H NMR | 400 MHz | CDCl3 | 1.00 (t, J = 6.9 Hz, 3H), 1.47-1.51 (m, 2H), 1.81-1.85 (m, 2H), 4.50-4.52 (m, 2H), 7.30 (s, 1H), 7.53 (d, J = 8.0 Hz, 3H), 7.65-7.66 (m, 2H), 7.83-7.85 (m, 3H), 8.97 (d, J = 8.0 Hz, 1H), 10.36 (s, 1H) | null | [('t', ['6.9Hz'], '3H', 1.0, 1.0), ('m', [], '2H', 1.51, 1.47), ('m', [], '2H', 1.85, 1.81), ('m', [], '2H', 4.52, 4.5), ('s', [], '1H', 7.3, 7.3), ('d', ['8.0Hz'], '3H', 7.53, 7.53), ('m', [], '2H', 7.66, 7.65), ('m', [], '3H', 7.85, 7.83), ('d', ['8.0Hz'], '1H', 8.97, 8.97), ('s', [], '1H', 10.36, 10.36)] | 20 | 13 | 20 |
10.1039_c2cc30413a | CCCCOC(=O)c1c(C=O)nn2c(-c3ccccc3)cc3ccccc3c12 | 2 | 2 | [0.17933135 0.21757814 0.35234376 0.31054689] | [0.17693016 0.3373047 0.81943941 0.52031253] | 13C NMR | 100 MHz | CDCl3 | 30.5, 35.4, 44.5, 72.5, 106.9, 113.8, 119.0, 120.7, 122.2, 122.7, 122.9, 126.3, 130.5, 131.6, 139.3, 151.7, 168.4, 169.7 | null | [(30.5, None, None), (35.4, None, None), (44.5, None, None), (72.5, None, None), (106.9, None, None), (113.8, None, None), (119.0, None, None), (120.7, None, None), (122.2, None, None), (122.7, None, None), (122.9, None, None), (126.3, None, None), (130.5, None, None), (131.6, None, None), (139.3, None, None), (151.7, ... | 23 | 21 | 18 |
10.1039_c2cc30413a | c1(C(=O)c2nn3c(-c4ccccc4)cc4ccccc4c3c2C(=O)OCC)ccccc1 | 3 | 3 | [0.17920498 0.09487305 0.31569395 0.18828126] | [0.17743567 0.21445313 0.81994489 0.36992191] | 1H NMR | 400 MHz | CDCl3 | 1.00 (t, J = 8.0 Hz, 3H), 4.14-4.17 (m, 2H), 7.32 (s, 1H), 7.44-7.48 (m, 5H), 7.55-7.58 (m, 1H), 7.68-7.69 (m, 2H), 7.82-7.88 (m, 3H), 7.98-8.00 (m, 2H), 9.51 (d, J = 8.0 Hz, 1H) | null | [('t', ['8.0Hz'], '3H', 1.0, 1.0), ('m', [], '2H', 4.17, 4.14), ('s', [], '1H', 7.32, 7.32), ('m', [], '5H', 7.48, 7.44), ('m', [], '1H', 7.58, 7.55), ('m', [], '2H', 7.69, 7.68), ('m', [], '3H', 7.88, 7.82), ('m', [], '2H', 8.0, 7.98), ('d', ['8.0Hz'], '1H', 9.51, 9.51)] | 20 | 13 | 20 |
10.1039_c2cc30413a | c1(C(=O)c2nn3c(-c4ccccc4)cc4ccccc4c3c2C(=O)OCC)ccccc1 | 3 | 3 | [0.17920498 0.09487305 0.31569395 0.18828126] | [0.17743567 0.21445313 0.81994489 0.36992191] | 13C NMR | 100 MHz | CDCl3 | 30.8, 69.0, 106.1, 113.0, 118.9, 121.9, 122.7, 123.7, 123.9, 129.6, 130.7, 131.5, 142.1, 151.1, 172.5 | null | [(30.8, None, None), (69.0, None, None), (106.1, None, None), (113.0, None, None), (118.9, None, None), (121.9, None, None), (122.7, None, None), (123.7, None, None), (123.9, None, None), (129.6, None, None), (130.7, None, None), (131.5, None, None), (142.1, None, None), (151.1, None, None), (172.5, None, None)] | 27 | 23 | 15 |
10.1039_c2cc30413a | CCCCOC(=O)c1c(C=O)nn2c(CCCC)cc3ccccc3c12 | 3 | 3 | [0.180216 0.38984376 0.38343292 0.47734378] | [0.17794119 0.49609379 0.81893387 0.6789063 ] | 1H NMR | 400 MHz | CDCl3 | 1.00-1.49 (m, 10H), 1.79-1.85 (m, 4H), 3.19-3.22 (m, 2H), 4.46-4.49 (m, 2H), 7.07 (s, 1H), 7.58-7.64 (m, 2H), 7.71 (d, J = 8.0 Hz, 1H), 9.07 (d, J = 8.0 Hz, 1H), 10.48 (s, 1H) | null | [('m', [], '10H', 1.49, 1.0), ('m', [], '4H', 1.85, 1.79), ('m', [], '2H', 3.22, 3.19), ('m', [], '2H', 4.49, 4.46), ('s', [], '1H', 7.07, 7.07), ('m', [], '2H', 7.64, 7.58), ('d', ['8.0Hz'], '1H', 7.71, 7.71), ('d', ['8.0Hz'], '1H', 9.07, 9.07), ('s', [], '1H', 10.48, 10.48)] | 24 | 14 | 24 |
10.1039_c2cc30413a | CCCCOC(=O)c1c(C=O)nn2c(CCCC)cc3ccccc3c12 | 3 | 3 | [0.180216 0.38984376 0.38343292 0.47734378] | [0.17794119 0.49609379 0.81893387 0.6789063 ] | 13C NMR | 100 MHz | CDCl3 | 13.9, 14.1, 19.4, 22.5, 28.9, 30.5, 30.7, 65.8, 108.8, 114.2, 123.3, 126.1, 127.0, 127.5, 129.7, 130.5, 139.2, 139.5, 149.1, 164.4, 187.1 | null | [(13.9, None, None), (14.1, None, None), (19.4, None, None), (22.5, None, None), (28.9, None, None), (30.5, None, None), (30.7, None, None), (65.8, None, None), (108.8, None, None), (114.2, None, None), (123.3, None, None), (126.1, None, None), (127.0, None, None), (127.5, None, None), (129.7, None, None), (130.5, None... | 21 | 21 | 21 |
10.1039_c2cc30413a | CCCCOC(=O)c1c(C=O)nn2c(C3CC3)cc3ccccc3c12 | 4 | 4 | [0.180216 0.18496095 0.35057447 0.2873047 ] | [0.17794119 0.31152346 0.81893387 0.49296878] | 1H NMR | 400 MHz | CDCl3 | 0.90-0.91 (m, 2H), 0.98 (t, J = 8.0 Hz, 3H), 1.22-1.24 (m, 2H), 1.45-1.51 (m, 2H), 1.79-1.83 (m, 2H), 2.78 (s, 1H), 4.46-4.49 (m, 2H), 6.88 (s, 1H), 7.58-7.67 (m, 3H), 9.09 (d, J = 8.0 Hz, 1H), 10.51 (s, 1H) | null | [('m', [], '2H', 0.91, 0.9), ('t', ['8.0Hz'], '3H', 0.98, 0.98), ('m', [], '2H', 1.24, 1.22), ('m', [], '2H', 1.51, 1.45), ('m', [], '2H', 1.83, 1.79), ('s', [], '1H', 2.78, 2.78), ('m', [], '2H', 4.49, 4.46), ('s', [], '1H', 6.88, 6.88), ('m', [], '3H', 7.67, 7.58), ('d', ['8.0Hz'], '1H', 9.09, 9.09), ('s', [], '1H', ... | 20 | 12 | 20 |
10.1039_c2cc30413a | CCCCOC(=O)c1c(C=O)nn2c(C3CC3)cc3ccccc3c12 | 4 | 4 | [0.180216 0.18496095 0.35057447 0.2873047 ] | [0.17794119 0.31152346 0.81893387 0.49296878] | 13C NMR | 100 MHz | CDCl3 | 7.8, 11.4, 13.9, 19.4, 30.6, 30.7, 65.8, 109.0, 111.3, 123.1, 126.2, 127.0, 127.5, 129.7, 130.6, 139.3, 141.1, 149.2, 164.3, 187.1 | null | [(7.8, None, None), (11.4, None, None), (13.9, None, None), (19.4, None, None), (30.6, None, None), (30.7, None, None), (65.8, None, None), (109.0, None, None), (111.3, None, None), (123.1, None, None), (126.2, None, None), (127.0, None, None), (127.5, None, None), (129.7, None, None), (130.6, None, None), (139.3, None... | 20 | 19 | 20 |
10.1039_c2cc30413a | C1(C=CC=CC=1)C1N2C(=C(C(=N2)C=O)C(OCCCC)=O)C2C(=CC=C(C=2)C)C=1 | 5 | 5 | [0.17920498 0.09448243 0.35057447 0.18828126] | [0.17743567 0.21640625 0.81842834 0.39648441] | 1H NMR | 400 MHz | CDCl3 | 0.99 (t, J = 8.0 Hz, 3H),1.46-1.54 (m, 2H), 1.61-1.83 (m, 2H), 2.56 (s, 3H), 4.49-4.52 (m, 2H), 7.25 (s, 1H), 7.46-7.50 (m, 5H), 7.51-7.81 (m, 2H), 8.69 (s, 1H), 10.33 (s, 1H) | null | [('t', ['8.0Hz'], '3H', 0.99, 0.99), ('m', [], '2H', 1.54, 1.46), ('m', [], '2H', 1.83, 1.61), ('s', [], '3H', 2.56, 2.56), ('m', [], '2H', 4.52, 4.49), ('s', [], '1H', 7.25, 7.25), ('m', [], '5H', 7.5, 7.46), ('m', [], '2H', 7.81, 7.51), ('s', [], '1H', 8.69, 8.69), ('s', [], '1H', 10.33, 10.33)] | 22 | 13 | 22 |
10.1039_c2cc30413a | C1(C=CC=CC=1)C1N2C(=C(C(=N2)C=O)C(OCCCC)=O)C2C(=CC=C(C=2)C)C=1 | 5 | 5 | [0.17920498 0.09448243 0.35057447 0.18828126] | [0.17743567 0.21640625 0.81842834 0.39648441] | 13C NMR | 100 MHz | CDCl3 | 13.8, 19.3, 22.1, 30.6, 65.9, 108.3, 116.9, 120.1, 123.7, 125.3, 127.5, 128.1, 128.5, 129.6, 131.4, 137.4, 138.5, 139.0, 149.0, 164.6, 186.6 | null | [(13.8, None, None), (19.3, None, None), (22.1, None, None), (30.6, None, None), (65.9, None, None), (108.3, None, None), (116.9, None, None), (120.1, None, None), (123.7, None, None), (125.3, None, None), (127.5, None, None), (128.1, None, None), (128.5, None, None), (129.6, None, None), (131.4, None, None), (137.4, N... | 24 | 22 | 21 |
10.1039_c2cc30413a | c1(C(=O)c2nn3c(-c4ccccc4)cc4ccc(C)cc4c3c2C(=O)OCC)ccccc1 | 5 | 5 | [0.17971049 0.42421877 0.32479322 0.51640628] | [0.17693016 0.54531252 0.81893387 0.72500002] | 1H NMR | 400 MHz | CDCl3 | 1.00 (t, J = 4.0 Hz, 3H ), 2.61 (s, 3H), 4.15-4.19 (m, 2H), 7.28 (s, 1H), 7.42-7.58 (m, 7H), 7.73 (d, J = 8.0 Hz, 1H ), 7.87 (d, J = 4.0 Hz, 2H), 7.99 (d, J = 8.0 Hz, 2H), 9.29 (s, 1H) | null | [('t', ['4.0Hz'], '3H', 1.0, 1.0), ('s', [], '3H', 2.61, 2.61), ('m', [], '2H', 4.19, 4.15), ('s', [], '1H', 7.28, 7.28), ('m', [], '7H', 7.58, 7.42), ('d', ['8.0Hz'], '1H', 7.73, 7.73), ('d', ['4.0Hz'], '2H', 7.87, 7.87), ('d', ['8.0Hz'], '2H', 7.99, 7.99), ('s', [], '1H', 9.29, 9.29)] | 22 | 13 | 22 |
10.1039_c2cc30413a | c1(C(=O)c2nn3c(-c4ccccc4)cc4ccc(C)cc4c3c2C(=O)OCC)ccccc1 | 5 | 5 | [0.17971049 0.42421877 0.32479322 0.51640628] | [0.17693016 0.54531252 0.81893387 0.72500002] | 13C NMR | 100 MHz | CDCl3 | 13.4, 22.1, 61.1, 116.0, 126.3, 127.2, 128.2, 128.4, 129.4, 129.7, 129.9, 131.4, 133.4, 138.2, 152.4, 163.8, 190.8 | null | [(13.4, None, None), (22.1, None, None), (61.1, None, None), (116.0, None, None), (126.3, None, None), (127.2, None, None), (128.2, None, None), (128.4, None, None), (129.4, None, None), (129.7, None, None), (129.9, None, None), (131.4, None, None), (133.4, None, None), (138.2, None, None), (152.4, None, None), (163.8,... | 28 | 24 | 17 |
10.1039_c2cc30413a | CCCCOC(=O)c1c(C=O)nn2c(-c3ccccc3)cc3cc(OC)ccc3c12 | 6 | 6 | [0.17933135 0.30078127 0.3503217 0.39375001] | [0.17743567 0.42265628 0.81842834 0.6039063 ] | 1H NMR | 400 MHz | CDCl3 | 0.98 (t, J = 8.0 Hz, 3H), 1.45-1.49 (m, 2H), 1.79-1.82 (m, 2H), 3.94 (s, 3H), 4.45-4.48 (m, 2H), 7.15 (s, 1H), 7.23-7.25 (m, 2H), 7.51 (s, 3H), 7.82 (s, 2H), 9.05 (d, J = 8.0 Hz, 1H), 10.4 (s, 1H) | null | [('t', ['8.0Hz'], '3H', 0.98, 0.98), ('m', [], '2H', 1.49, 1.45), ('m', [], '2H', 1.82, 1.79), ('s', [], '3H', 3.94, 3.94), ('m', [], '2H', 4.48, 4.45), ('s', [], '1H', 7.15, 7.15), ('m', [], '2H', 7.25, 7.23), ('s', [], '3H', 7.51, 7.51), ('s', [], '2H', 7.82, 7.82), ('d', ['8.0Hz'], '1H', 9.05, 9.05), ('s', [], '1H',... | 22 | 13 | 22 |
10.1039_c2cc30413a | CCCCOC(=O)c1c(C=O)nn2c(-c3ccccc3)cc3cc(OC)ccc3c12 | 6 | 6 | [0.17933135 0.30078127 0.3503217 0.39375001] | [0.17743567 0.42265628 0.81842834 0.6039063 ] | 13C NMR | 100 MHz | CDCl3 | 13.7, 19.3, 30.6, 55.5, 65.6, 108.3, 116.8, 117.7, 117.8, 128.0, 128.4, 129.6, 129.8, 132.5, 138.5, 139.8, 149.3, 160.4, 164.4, 186.8 | null | [(13.7, None, None), (19.3, None, None), (30.6, None, None), (55.5, None, None), (65.6, None, None), (108.3, None, None), (116.8, None, None), (117.7, None, None), (117.8, None, None), (128.0, None, None), (128.4, None, None), (129.6, None, None), (129.8, None, None), (132.5, None, None), (138.5, None, None), (139.8, N... | 24 | 22 | 20 |
10.1039_c2cc30413a | CCCCOC(=O)c1c(C=O)nn2c(-c3ccccc3)cc3ccc(Cl)cc3c12 | 6 | 6 | [0.17895221 0.63046877 0.35082724 0.72343753] | [0.17743567 0.75117192 0.81842834 0.87656256] | 1H NMR | 400 MHz | CDCl3 | 0.99 (t, J = 8.0 Hz, 3H), 1.48-1.50 (m, 2H), 1.82-1.85 (m, 2H), 4.50-4.53 (m, 2H), 7.27 (s, 1H), 7.52-7.63 (m, 4H), 7.72-7.82 (m, 3H), 9.11 (s, 1H), 10.39 (s, 1H) | null | [('t', ['8.0Hz'], '3H', 0.99, 0.99), ('m', [], '2H', 1.5, 1.48), ('m', [], '2H', 1.85, 1.82), ('m', [], '2H', 4.53, 4.5), ('s', [], '1H', 7.27, 7.27), ('m', [], '4H', 7.63, 7.52), ('m', [], '3H', 7.82, 7.72), ('s', [], '1H', 9.11, 9.11), ('s', [], '1H', 10.39, 10.39)] | 19 | 12 | 19 |
10.1039_c2cc30413a | CCCCOC(=O)c1c(C=O)nn2c(-c3ccccc3)cc3ccc(Cl)cc3c12 | 6 | 6 | [0.17895221 0.63046877 0.35082724 0.72343753] | [0.17743567 0.75117192 0.81842834 0.87656256] | 13C NMR | 100 MHz | CDCl3 | 13.9, 19.4, 30.7, 66.2, 109.0, 116.4, 124.7, 125.7, 128.7, 128.9, 129.0, 129.7, 130.1, 130.5, 132.3, 134.3, 149.4 | null | [(13.9, None, None), (19.4, None, None), (30.7, None, None), (66.2, None, None), (109.0, None, None), (116.4, None, None), (124.7, None, None), (125.7, None, None), (128.7, None, None), (128.9, None, None), (129.0, None, None), (129.7, None, None), (130.1, None, None), (130.5, None, None), (132.3, None, None), (134.3, ... | 23 | 21 | 17 |
10.1039_c2cc30413a | CCCCOC(=O)c1c(C=O)nn2c(-c3ccccc3)cc3cc(F)ccc3c12 | 7 | 7 | [0.1795841 0.16289064 0.35133275 0.25507813] | [0.17743567 0.28398439 0.81842834 0.46523439] | 1H NMR | 400 MHz | CDCl3 | 0.99 (t, J = 8.0 Hz, 3H), 1.44-1.47 (m, 2H), 1.78-1.85 (m, 2H), 4.46-4.49 (m, 2H), 7.23 (s, 1H), 7.33-7.43 (m, 2H), 7.51-7.52 (m, 3H), 7.81-7.82 (m, 2H), 9.13-9.17 (m, 1H), 10.37 (s, 1H) | null | [('t', ['8.0Hz'], '3H', 0.99, 0.99), ('m', [], '2H', 1.47, 1.44), ('m', [], '2H', 1.85, 1.78), ('m', [], '2H', 4.49, 4.46), ('s', [], '1H', 7.23, 7.23), ('m', [], '2H', 7.43, 7.33), ('m', [], '3H', 7.52, 7.51), ('m', [], '2H', 7.82, 7.81), ('m', [], '1H', 9.17, 9.13), ('s', [], '1H', 10.37, 10.37)] | 19 | 12 | 19 |
10.1039_c2cc30413a | CCCCOC(=O)c1c(C=O)nn2c(-c3ccccc3)cc3cc(F)ccc3c12 | 7 | 7 | [0.1795841 0.16289064 0.35133275 0.25507813] | [0.17743567 0.28398439 0.81842834 0.46523439] | 13C NMR | 100 MHz | CDCl3 | 31.1, 35.5, 44.5, 72.8, 106.5, 109.9, 110.1, 113.0, 116.3, 123.1 (2JCF = 30 Hz), 123.8, 125.8, 126.2, 131.5, 131.6, 139.5, 139.6, 149.4, 151.4, 151.5, 169.3 | null | [(31.1, None, None), (35.5, None, None), (44.5, None, None), (72.8, None, None), (106.5, None, None), (109.9, None, None), (110.1, None, None), (113.0, None, None), (116.3, None, None), (123.1, None, 30.0), (123.8, None, None), (125.8, None, None), (126.2, None, None), (131.5, None, None), (131.6, None, None), (139.5, ... | 23 | 21 | 21 |
10.1039_c2cc30413a | CCCCOC(=O)c1c(C=O)nn2c(-c3ccccc3)cc3ccsc3c12 | 8 | 8 | [0.1795841 0.32890628 0.35234376 0.4214844 ] | [0.17794119 0.44843751 0.81893387 0.57656252] | 1H NMR | 400 MHz | CDCl3 | 0.99 (t, J = 8.0 Hz, 3H), 1.47-1.51 (m, 2H), 1.83-1.86 (m, 2H), 4.48-4.51 (m, 2H), 7.47-7.51 (m, 5H), 7.79-7.84 (m, 3H), 10.70 (s, 1H) | null | [('t', ['8.0Hz'], '3H', 0.99, 0.99), ('m', [], '2H', 1.51, 1.47), ('m', [], '2H', 1.86, 1.83), ('m', [], '2H', 4.51, 4.48), ('m', [], '5H', 7.51, 7.47), ('m', [], '3H', 7.84, 7.79), ('s', [], '1H', 10.7, 10.7)] | 18 | 11 | 18 |
10.1039_c2cc30413a | CCCCOC(=O)c1c(C=O)nn2c(-c3ccccc3)cc3ccsc3c12 | 8 | 8 | [0.1795841 0.32890628 0.35234376 0.4214844 ] | [0.17794119 0.44843751 0.81893387 0.57656252] | 13C NMR | 100 MHz | CDCl3 | 31.1, 35.6, 44.7, 72.2, 97.4, 110.5, 113.2, 119.2, 122.1, 123.8, 130.5, 130.8, 139.3, 150.6, 169.7, 187.9 | null | [(31.1, None, None), (35.6, None, None), (44.7, None, None), (72.2, None, None), (97.4, None, None), (110.5, None, None), (113.2, None, None), (119.2, None, None), (122.1, None, None), (123.8, None, None), (130.5, None, None), (130.8, None, None), (139.3, None, None), (150.6, None, None), (169.7, None, None), (187.9, N... | 21 | 19 | 16 |
10.1039_c9cc06535k | CCCC[S+](c1ccc(OC)cc1)c1ccc(OC)cc1.O=S(=O)(C(F)(F)F)[O-] | 2 | 2 | [0.59650509 0.24726563 0.8240607 0.30585938] | [0.14802163 0.33164065 0.85167668 0.66523442] | 1H NMR | 500 MHz | CDCl3 | 7.93 (d, J = 9.1 Hz, 4H), 7.08 (d, J = 9.1 Hz, 4H), 4.00 (t, J = 7.5 Hz, 2H), 3.79 (s, 6H), 1.63 (m, 2H), 1.49 (m, 2H), 0.86 (t, J = 7.3 Hz, 3H) | null | [('d', ['9.1Hz'], '4H', 7.93, 7.93), ('d', ['9.1Hz'], '4H', 7.08, 7.08), ('t', ['7.5Hz'], '2H', 4.0, 4.0), ('s', [], '6H', 3.79, 3.79), ('m', [], '2H', 1.63, 1.63), ('m', [], '2H', 1.49, 1.49), ('t', ['7.3Hz'], '3H', 0.86, 0.86)] | 23 | 7 | 23 |
10.1039_c9cc06535k | CCCC[S+](c1ccc(OC)cc1)c1ccc(OC)cc1.O=S(=O)(C(F)(F)F)[O-] | 2 | 2 | [0.59650509 0.24726563 0.8240607 0.30585938] | [0.14802163 0.33164065 0.85167668 0.66523442] | 19F NMR | 471 MHz | CDCl3 | -78.2 (s, 3F) | null | [(-78.2, 's', None)] | 3 | 1 | 1 |
10.1039_c9cc06535k | CCCC[S+](c1ccc(OC)cc1)c1ccc(OC)cc1.O=S(=O)(C(F)(F)F)[O-] | 2 | 2 | [0.59650509 0.24726563 0.8240607 0.30585938] | [0.14802163 0.33164065 0.85167668 0.66523442] | 13C NMR | 126 MHz | CDCl3 | 164.4, 132.5, 120.9 (q, J = 320.3 Hz), 117.0, 114.7, 55.9, 45.3, 26.6, 21.2, 13.4 | null | [(164.4, None, None), (132.5, None, None), (120.9, 'q', 320.3), (117.0, None, None), (114.7, None, None), (55.9, None, None), (45.3, None, None), (26.6, None, None), (21.2, None, None), (13.4, None, None)] | 19 | 10 | 10 |
10.1039_c9cc06535k | CCCC[S+](c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=S(=O)(C(F)(F)F)[O-] | 2 | 2 | [0.15188787 0.72578129 0.34630433 0.78828129] | [0.1474693 0.80156253 0.84836274 0.91406257] | 1H NMR | 500 MHz | CDCl3 | 8.07 (d, J = 8.6 Hz, 4 H), 7.64 (d, J = 8.6 Hz, 4H), 4.24 (t, J = 7.5 Hz, 2H), 1.71 (m, 2H), 1.56 (m, 2H), 0.92 (t, J = 7.3 Hz, 3H) | null | [('d', ['8.6Hz'], '4H', 8.07, 8.07), ('d', ['8.6Hz'], '4H', 7.64, 7.64), ('t', ['7.5Hz'], '2H', 4.24, 4.24), ('m', [], '2H', 1.71, 1.71), ('m', [], '2H', 1.56, 1.56), ('t', ['7.3Hz'], '3H', 0.92, 0.92)] | 17 | 6 | 17 |
10.1039_c9cc06535k | CCCC[S+](c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=S(=O)(C(F)(F)F)[O-] | 2 | 2 | [0.15188787 0.72578129 0.34630433 0.78828129] | [0.1474693 0.80156253 0.84836274 0.91406257] | 19F NMR | 471 MHz | CDCl3 | -78.2 (s, 3F) | null | [(-78.2, 's', None)] | 3 | 1 | 1 |
10.1039_c9cc06535k | CCCC[S+](c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=S(=O)(C(F)(F)F)[O-] | 2 | 2 | [0.15188787 0.72578129 0.34630433 0.78828129] | [0.1474693 0.80156253 0.84836274 0.91406257] | 13C NMR | 126 MHz | CDCl3 | 142.1, 132.2, 132.0, 122.5, 120.8 (q, J = 320.6 Hz), 44.8, 26.6, 21.4, 13.4 | null | [(142.1, None, None), (132.2, None, None), (132.0, None, None), (122.5, None, None), (120.8, 'q', 320.6), (44.8, None, None), (26.6, None, None), (21.4, None, None), (13.4, None, None)] | 17 | 9 | 9 |
10.1039_c9cc06535k | CCCC[S+](c1ccc(C)cc1)c1ccccc1.O=S(=O)(C(F)(F)F)[O-] | 3 | 3 | [0.14995474 0.25937502 0.29852869 0.31875001] | [0.14802163 0.33125001 0.84946742 0.71250006] | 1H NMR | 500 MHz | CDCl3 | 7.99 (dm, J = 7.9 Hz, 2H), 7.90 (d, J = 8.4 Hz, 2H), 7.71-7.64 (m, 3H), 7.48 (d, J = 8.3 Hz, 2H), 4.19 (t, J = 7.5 Hz, 2H), 2.43 (s, 3H), 1.70 (m, 2H), 1.56 (m, 2H), 0.92 (t, J = 7.3 Hz, 3H) | null | [('m', ['7.9Hz'], '2H', 7.99, 7.99), ('d', ['8.4Hz'], '2H', 7.9, 7.9), ('m', [], '3H', 7.71, 7.64), ('d', ['8.3Hz'], '2H', 7.48, 7.48), ('t', ['7.5Hz'], '2H', 4.19, 4.19), ('s', [], '3H', 2.43, 2.43), ('m', [], '2H', 1.7, 1.7), ('m', [], '2H', 1.56, 1.56), ('t', ['7.3Hz'], '3H', 0.92, 0.92)] | 21 | 10 | 21 |
10.1039_c9cc06535k | CCCC[S+](c1ccc(C)cc1)c1ccccc1.O=S(=O)(C(F)(F)F)[O-] | 3 | 3 | [0.14995474 0.25937502 0.29852869 0.31875001] | [0.14802163 0.33125001 0.84946742 0.71250006] | 19F NMR | 471 MHz | CDCl3 | -78.2 (s, 3F) | null | [(-78.2, 's', None)] | 3 | 1 | 1 |
10.1039_c9cc06535k | CCCC[S+](c1ccc(C)cc1)c1ccccc1.O=S(=O)(C(F)(F)F)[O-] | 3 | 3 | [0.14995474 0.25937502 0.29852869 0.31875001] | [0.14802163 0.33125001 0.84946742 0.71250006] | 13C NMR | 126 MHz | CDCl3 | 146.4, 134.5, 132.3, 131.5, 130.7, 130.4, 125.0, 120.9 (q, J = 321.3 Hz), 120.5, 45.0, 26.6, 21.7, 21.3, 13.4 | null | [(146.4, None, None), (134.5, None, None), (132.3, None, None), (131.5, None, None), (130.7, None, None), (130.4, None, None), (125.0, None, None), (120.9, 'q', 321.3), (120.5, None, None), (45.0, None, None), (26.6, None, None), (21.7, None, None), (21.3, None, None), (13.4, None, None)] | 18 | 14 | 14 |
10.1039_c9cc06535k | CCCC[S+](c1c(C)cc(C)cc1C)c1ccc(C)cc1.O=S(=O)(C(F)(F)F)[O-] | 5 | 5 | [0.72132926 0.35742191 0.84063029 0.40429691] | [0.1474693 0.43203126 0.84891508 0.64296876] | 1H NMR | 500 MHz | CDCl3 | 7.44 (d, J = 8.3 Hz, 2H), 7.38 (d, J = 8.3 Hz, 2H), 7.12 (s, 2H), 4.52 (m, 1H), 3.96 (m, 1H), 2.37-2.36 (m, 12H), 1.78 (m, 1H), 1.59-1.54 (m, 3H), 0.91 (t, J = 6.9 Hz, 3H) | null | [('d', ['8.3Hz'], '2H', 7.44, 7.44), ('d', ['8.3Hz'], '2H', 7.38, 7.38), ('s', [], '2H', 7.12, 7.12), ('m', [], '1H', 4.52, 4.52), ('m', [], '1H', 3.96, 3.96), ('m', [], '12H', 2.37, 2.36), ('m', [], '1H', 1.78, 1.78), ('m', [], '3H', 1.59, 1.54), ('t', ['6.9Hz'], '3H', 0.91, 0.91)] | 27 | 10 | 27 |
10.1039_c9cc06535k | CCCC[S+](c1c(C)cc(C)cc1C)c1ccc(C)cc1.O=S(=O)(C(F)(F)F)[O-] | 5 | 5 | [0.72132926 0.35742191 0.84063029 0.40429691] | [0.1474693 0.43203126 0.84891508 0.64296876] | 19F NMR | 471 MHz | CDCl3 | -78.2 (s, 3F) | null | [(-78.2, 's', None)] | 3 | 1 | 1 |
10.1039_c9cc06535k | CCCC[S+](c1c(C)cc(C)cc1C)c1ccc(C)cc1.O=S(=O)(C(F)(F)F)[O-] | 5 | 5 | [0.72132926 0.35742191 0.84063029 0.40429691] | [0.1474693 0.43203126 0.84891508 0.64296876] | 13C NMR | 126 MHz | CDCl3 | 146.9, 144.0, 143.6, 132.8, 131.9, 127.1, 121.5, 120.8 (q, J = 321.2 Hz), 115.0, 42.4, 26.8, 21.6, 21.4, 21.3, 21.1, 13.5 | null | [(146.9, None, None), (144.0, None, None), (143.6, None, None), (132.8, None, None), (131.9, None, None), (127.1, None, None), (121.5, None, None), (120.8, 'q', 321.2), (115.0, None, None), (42.4, None, None), (26.8, None, None), (21.6, None, None), (21.4, None, None), (21.3, None, None), (21.1, None, None), (13.5, Non... | 21 | 16 | 16 |
10.1039_c9cc06535k | CCCC[S+](c1c(C)cc(C)cc1C)c1cc(C)ccc1.O=S(=O)(C(F)(F)F)[O-] | 6 | 6 | [0.73845118 0.50390629 0.84339189 0.56484376] | [0.14691699 0.58359377 0.84836274 0.79453131] | 1H NMR | 500 MHz | CDCl3 | 7.48-7.44 (m, 2H), 7.39 (d, J = 7.6 Hz, 1H), 7.30 (d, J = 7.9 Hz, 1H), 7.15 (s, 2H), 4.65 (m, 1H), 4.01 (m, 1H), 2.43 (s, 3H), 2.41 (s, 6H), 2.40 (s, 3H), 1.83 (m, 1H), 1.66-1.55 (m, 3H), 0.95 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 7.48, 7.44), ('d', ['7.6Hz'], '1H', 7.39, 7.39), ('d', ['7.9Hz'], '1H', 7.3, 7.3), ('s', [], '2H', 7.15, 7.15), ('m', [], '1H', 4.65, 4.65), ('m', [], '1H', 4.01, 4.01), ('s', [], '3H', 2.43, 2.43), ('s', [], '6H', 2.41, 2.41), ('s', [], '3H', 2.4, 2.4), ('m', [], '1H', 1.83, 1.83), ('m', [], '3H', 1.6... | 27 | 12 | 27 |
10.1039_c9cc06535k | CCCC[S+](c1c(C)cc(C)cc1C)c1cc(C)ccc1.O=S(=O)(C(F)(F)F)[O-] | 6 | 6 | [0.73845118 0.50390629 0.84339189 0.56484376] | [0.14691699 0.58359377 0.84836274 0.79453131] | 19F NMR | 471 MHz | CDCl3 | -78.2 (s, 3F) | null | [(-78.2, 's', None)] | 3 | 1 | 1 |
10.1039_c9cc06535k | CCCC[S+](c1c(C)cc(C)cc1C)c1cc(C)ccc1.O=S(=O)(C(F)(F)F)[O-] | 6 | 6 | [0.73845118 0.50390629 0.84339189 0.56484376] | [0.14691699 0.58359377 0.84836274 0.79453131] | 13C NMR | 126 MHz | CDCl3 | 146.9, 144.1, 142.2, 133.4, 132.8, 130.9, 127.3, 125.0, 124.1, 120.8 (q, J = 321.3 Hz), 115.0, 42.5, 26.8, 21.6, 21.4, 21.4, 21.2, 13.5 | null | [(146.9, None, None), (144.1, None, None), (142.2, None, None), (133.4, None, None), (132.8, None, None), (130.9, None, None), (127.3, None, None), (125.0, None, None), (124.1, None, None), (120.8, 'q', 321.3), (115.0, None, None), (42.5, None, None), (26.8, None, None), (21.6, None, None), (21.4, None, None), (21.4, N... | 21 | 18 | 18 |
10.1039_c9cc06535k | CCCC[S+](c1c(C)cc(C)cc1C)c1c(C)cccc1.O=S(=O)(C(F)(F)F)[O-] | 7 | 7 | [0.72795714 0.67734381 0.83621172 0.72421881] | [0.14691699 0.75078128 0.84836274 0.91328129] | 1H NMR | 500 MHz | CDCl3 | 8.09 (d, J = 7.8 Hz, 1H), 7.54 (m, 2H), 7.35 (d, J = 7.2 Hz, 1H), 7.04 (s, 2H), 4.31 (m, 1H), 4.10 (m, 1H), 2.37 (s, 6H), 2.31 (s, 3H), 2.18 (s, 3H), 1.85 (m, 1H), 1.61-1.56 (m, 3H), 0.92 (t, J = 6.6 Hz, 3H) | null | [('d', ['7.8Hz'], '1H', 8.09, 8.09), ('m', [], '2H', 7.54, 7.54), ('d', ['7.2Hz'], '1H', 7.35, 7.35), ('s', [], '2H', 7.04, 7.04), ('m', [], '1H', 4.31, 4.31), ('m', [], '1H', 4.1, 4.1), ('s', [], '6H', 2.37, 2.37), ('s', [], '3H', 2.31, 2.31), ('s', [], '3H', 2.18, 2.18), ('m', [], '1H', 1.85, 1.85), ('m', [], '3H', 1... | 27 | 12 | 27 |
10.1039_c9cc06535k | CCCC[S+](c1c(C)cc(C)cc1C)c1c(C)cccc1.O=S(=O)(C(F)(F)F)[O-] | 7 | 7 | [0.72795714 0.67734381 0.83621172 0.72421881] | [0.14691699 0.75078128 0.84836274 0.91328129] | 19F NMR | 471 MHz | CDCl3 | -78.2 (s, 3F) | null | [(-78.2, 's', None)] | 3 | 1 | 1 |
10.1039_c9cc06535k | CCCC[S+](c1c(C)cc(C)cc1C)c1c(C)cccc1.O=S(=O)(C(F)(F)F)[O-] | 7 | 7 | [0.72795714 0.67734381 0.83621172 0.72421881] | [0.14691699 0.75078128 0.84836274 0.91328129] | 13C NMR | 126 MHz | CDCl3 | 146.4, 143.2, 138.8, 133.3, 132.9, 132.8, 129.4, 129.0, 122.5, 120.8 (q, J = 321.3 Hz), 115.7, 40.6, 26.4, 21.7, 21.3, 20.9, 19.9, 13.5 | null | [(146.4, None, None), (143.2, None, None), (138.8, None, None), (133.3, None, None), (132.9, None, None), (132.8, None, None), (129.4, None, None), (129.0, None, None), (122.5, None, None), (120.8, 'q', 321.3), (115.7, None, None), (40.6, None, None), (26.4, None, None), (21.7, None, None), (21.3, None, None), (20.9, N... | 21 | 18 | 18 |
10.1039_c9cc06535k | CCCC[S+](c1c(C)cc(C)cc1C)c1ccc(-c2ccccc2)cc1.O=S(=O)(C(F)(F)F)[O-] | 10 | 10 | [0.71359681 0.43203126 0.83952566 0.48203127] | [0.14691699 0.50859378 0.84836274 0.71953128] | 1H NMR | 500 MHz | CDCl3 | 7.80 (d, J = 8.5 Hz, 2H), 7.66 (d, J = 8.5 Hz, 2H), 7.55 (d, J = 7.7 Hz, 2H), 7.44 (m, 2H), 7.39 (t, J = 7.2 Hz, 1H), 7.15 (s, 2H), 4.64 (m, 1H), 4.04 (m, 1H), 2.43 (s, 6H), 2.39 (s, 3H), 1.83 (m, 1H), 1.62-1.59 (m, 3H), 0.94 (t, J = 6.8 Hz, 3H) | null | [('d', ['8.5Hz'], '2H', 7.8, 7.8), ('d', ['8.5Hz'], '2H', 7.66, 7.66), ('d', ['7.7Hz'], '2H', 7.55, 7.55), ('m', [], '2H', 7.44, 7.44), ('t', ['7.2Hz'], '1H', 7.39, 7.39), ('s', [], '2H', 7.15, 7.15), ('m', [], '1H', 4.64, 4.64), ('m', [], '1H', 4.04, 4.04), ('s', [], '6H', 2.43, 2.43), ('s', [], '3H', 2.39, 2.39), ('m... | 29 | 12 | 29 |
10.1039_c9cc06535k | CCCC[S+](c1c(C)cc(C)cc1C)c1ccc(-c2ccccc2)cc1.O=S(=O)(C(F)(F)F)[O-] | 10 | 10 | [0.71359681 0.43203126 0.83952566 0.48203127] | [0.14691699 0.50859378 0.84836274 0.71953128] | 19F NMR | 471 MHz | CDCl3 | -78.2 (s, 3F) | null | [(-78.2, 's', None)] | 3 | 1 | 1 |
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