Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_adsc.202301106 | c1(S(c2cc3cccnc3cc2O)(=O)=O)ccccc1 | 25 | 25 | [0.71746303 0.54765628 0.85775221 0.60703127] | [0.11847253 0.60898443 0.34078113 0.62304688] | 1H NMR | 400 MHz | CD3OD | 8.83 (dd, J = 4.4, 1.6 Hz, 1H), 8.76 (s, 1H), 8.46 (dd, J = 8.8, 1.2 Hz, 1H), 8.05-8.02 (m, 2H), 7.65 (tt, J = 7.6, 1.2 Hz, 1H), 7.56 (tt, J = 8.0, 2.0 Hz, 2H), 7.44 (dd, J = 8.4, 4.4 Hz, 1H), 7.33 (s, 1H) | null | [('dd', ['4.4Hz', '1.6Hz'], '1H', 8.83, 8.83), ('s', [], '1H', 8.76, 8.76), ('dd', ['8.8Hz', '1.2Hz'], '1H', 8.46, 8.46), ('m', [], '2H', 8.05, 8.02), ('tt', ['7.6Hz', '1.2Hz'], '1H', 7.65, 7.65), ('tt', ['8.0Hz', '2.0Hz'], '2H', 7.56, 7.56), ('dd', ['8.4Hz', '4.4Hz'], '1H', 7.44, 7.44), ('s', [], '1H', 7.33, 7.33)] | 11 | 9 | 10 |
10.1002_adsc.202301106 | c1(S(c2cc3c(cc2O)ccs3)(=O)=O)ccccc1 | 26 | 26 | [0.72795714 0.17197266 0.86493233 0.23046877] | [0.11833446 0.23828127 0.42418137 0.25195314] | 1H NMR | 500 MHz | CDCl3 | 8.86 (s, 1H), 8.26 (s, 1H), 7.97 (d, J = 7.5 Hz, 2H), 7.65 (d, J = 5.5 Hz, 1H), 7.58 (t, J = 7.5 Hz, 1H), 7.52 (t, J = 7.5 Hz, 2H), 7.39 (s, 1H), 7.22 (d, J = 5.5 Hz, 1H) | null | [('s', [], '1H', 8.86, 8.86), ('s', [], '1H', 8.26, 8.26), ('d', ['7.5Hz'], '2H', 7.97, 7.97), ('d', ['5.5Hz'], '1H', 7.65, 7.65), ('t', ['7.5Hz'], '1H', 7.58, 7.58), ('t', ['7.5Hz'], '2H', 7.52, 7.52), ('s', [], '1H', 7.39, 7.39), ('d', ['5.5Hz'], '1H', 7.22, 7.22)] | 10 | 8 | 10 |
10.1002_adsc.202301106 | c1(S(c2cc3c(cc2N2CCCCC2)ccs3)(=O)=O)ccccc1 | 26 | 26 | [0.71470144 0.63359378 0.8583045 0.71484382] | [0.1187487 0.75390632 0.88039733 0.81796881] | 1H NMR | 500 MHz | CDCl3 | 8.86 (s, 1H), 7.86 (d, J = 7.5 Hz, 2H), 7.69-7.68 (m, 2H), 7.50 (t, J = 7.5 Hz, 1H), 7.42 (t, J = 7.5 Hz, 2H), 7.31 (d, J = 5.5 Hz, 1H), 2.67 (s, 4H), 1.46 (s, 6H) | null | [('s', [], '1H', 8.86, 8.86), ('d', ['7.5Hz'], '2H', 7.86, 7.86), ('m', [], '2H', 7.69, 7.68), ('t', ['7.5Hz'], '1H', 7.5, 7.5), ('t', ['7.5Hz'], '2H', 7.42, 7.42), ('d', ['5.5Hz'], '1H', 7.31, 7.31), ('s', [], '4H', 2.67, 2.67), ('s', [], '6H', 1.46, 1.46)] | 19 | 10 | 19 |
10.1002_adsc.202301106 | S(c1cc2ccccc2cc1S(c1ccccc1)(=O)=O)c1ccccc1 | 27 | 27 | [0.71304447 0.26875001 0.8555429 0.32929688] | [0.11819637 0.33359377 0.42694299 0.34765629] | 1H NMR | 500 MHz | CDCl3 | 8.94 (s, 1H), 8.06 (d, J = 7.5 Hz, 2H), 8.02-8.01 (m, 1H), 7.57-7.52 (m, 4H), 7.48-7.44 (m, 3H), 7.31-7.25 (m, 3H), 7.13 (d, J = 7.0 Hz, 2H) | null | [('s', [], '1H', 8.94, 8.94), ('d', ['7.5Hz'], '2H', 8.06, 8.06), ('m', [], '1H', 8.02, 8.01), ('m', [], '4H', 7.57, 7.52), ('m', [], '3H', 7.48, 7.44), ('m', [], '3H', 7.31, 7.25), ('d', ['7.0Hz'], '2H', 7.13, 7.13)] | 16 | 12 | 16 |
10.1002_adsc.202301106 | C(c1cc2ccccc2cc1CS(c1ccccc1)(=O)=O)(OCC)=O | 27 | 27 | [0.68598083 0.74296878 0.84725811 0.79296882] | [0.11819637 0.80000004 0.42307674 0.81562504] | 1H NMR | 400 MHz | CDCl3 | 8.46 (s, 1H), 7.90 (d, J = 7.2 Hz, 1H), 7.78 (d, J = 7.6 Hz, 1H), 7.72 (s, 1H), 7.63 (dd, J = 8.4, 1.2 Hz, 2H), 7.62-7.54 (m, 3H), 7.41 (t, J = 8.0 Hz, 2H), 5.21 (s, 2H), 4.28 (q, J = 8.0 Hz, 2H), 1.40 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 8.46, 8.46), ('d', ['7.2Hz'], '1H', 7.9, 7.9), ('d', ['7.6Hz'], '1H', 7.78, 7.78), ('s', [], '1H', 7.72, 7.72), ('dd', ['8.4Hz', '1.2Hz'], '2H', 7.63, 7.63), ('m', [], '3H', 7.62, 7.54), ('t', ['8.0Hz'], '2H', 7.41, 7.41), ('s', [], '2H', 5.21, 5.21), ('q', ['8.0Hz'], '2H', 4.28, 4.28), ('t', ['7.2Hz']... | 18 | 12 | 18 |
10.1002_adsc.202301106 | COc1cc2ccccc2c(O)c1S(=O)(=O)c1ccccc1 | 28 | 28 | [0.72850942 0.39042972 0.8687986 0.45156251] | [0.11778213 0.45898441 0.66554502 0.47304689] | 1H NMR | 400 MHz | CDCl3 | 11.53 (s, 1H), 8.33 (d, J = 8.4 Hz, 1H), 7.98 (d, J = 7.6 , 2H), 7.61-7.55 (m, 3H), 7.50 (t, J = 8.0 Hz, 2H), 7.39 (ddd, J = 8.4, 6.0, 2.0 Hz, 1H), 6.56 (s, 1H), 3.71 (s, 3H) | null | [('s', [], '1H', 11.53, 11.53), ('d', ['8.4Hz'], '1H', 8.33, 8.33), ('d', "['7.6Hz']", '2H', 7.98, 7.98), ('m', [], '3H', 7.61, 7.55), ('t', ['8.0Hz'], '2H', 7.5, 7.5), ('ddd', ['8.4Hz', '6.0Hz', '2.0Hz'], '1H', 7.39, 7.39), ('s', [], '1H', 6.56, 6.56), ('s', [], '3H', 3.71, 3.71)] | 14 | 10 | 14 |
10.1002_adsc.202301106 | COC1C(S(C2C=CC=CC=2)(=O)=O)=C(N)C2C(=CC=CC=2)C=1 | 28 | 29 | [0.72906176 0.74453126 0.86935094 0.80703126] | [0.11819637 0.08710938 0.26345641 0.10214844] | 1H NMR | 400 MHz | CDCl3 | 7.95 (d, J = 8.0 Hz, 2H), 7.79 (d, J = 8.0, 1H), 7.55-7.43 (m, 5H), 7.34 (td, J = 6.8, 2.0 Hz, 1H), 6.80 (brs, 2H), 6.34 (s, 1H), 3.61 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.95, 7.95), ('d', "['8.0Hz']", '1H', 7.79, 7.79), ('m', [], '5H', 7.55, 7.43), ('td', ['6.8Hz', '2.0Hz'], '1H', 7.34, 7.34), ('brs', [], '2H', 6.8, 6.8), ('s', [], '1H', 6.34, 6.34), ('s', [], '3H', 3.61, 3.61)] | 15 | 10 | 15 |
10.1002_adsc.202301106 | Oc1ccc2ccccc2c1 | 29 | 29 | [0.73458496 0.49062501 0.86161839 0.53593753] | [0.11833446 0.55625002 0.61749319 0.57109378] | 1H NMR | 500 MHz | CDCl3 | 7.77 (t, J = 9.0 Hz, 2H), 7.68 (d, J = 8.5 Hz, 1H), 7.44 (t, J = 7.0 Hz, 1H), 7.34 (t, J = 7.5 Hz, 1H), 7.15 (s, 1H), 7.11 (dd, J = 8.5, 2.0 Hz, 1H), 5.32 (brs, 1H) | null | [('t', ['9.0Hz'], '2H', 7.77, 7.77), ('d', ['8.5Hz'], '1H', 7.68, 7.68), ('t', ['7.0Hz'], '1H', 7.44, 7.44), ('t', ['7.5Hz'], '1H', 7.34, 7.34), ('s', [], '1H', 7.15, 7.15), ('dd', ['8.5Hz', '2.0Hz'], '1H', 7.11, 7.11), ('brs', [], '1H', 5.32, 5.32)] | 8 | 8 | 8 |
10.1002_adsc.202301106 | Oc1ccc2ccccc2c1 | 29 | 29 | [0.73458496 0.49062501 0.86161839 0.53593753] | [0.11833446 0.55625002 0.61749319 0.57109378] | 13C NMR | 125 MHz | CDCl3 | 153.5 (C), 134.7 (C), 130.0 (CH), 129.0 (C), 127.9 (CH), 126.6 (CH), 126.5 (CH), 123.7 (CH), 117.9 (CH), 109.6 (CH) | null | [(153.5, None, None), (134.7, None, None), (130.0, None, None), (129.0, None, None), (127.9, None, None), (126.6, None, None), (126.5, None, None), (123.7, None, None), (117.9, None, None), (109.6, None, None)] | 10 | 10 | 10 |
10.1002_adsc.202301106 | O(c1cc2ccccc2cc1S(c1ccccc1)(=O)=O)S(=O)(=O)C(F)(F)F | 30 | 30 | [0.73016639 0.11650391 0.86935094 0.18564453] | [0.1187487 0.18593751 0.42639065 0.19960939] | 1H NMR | 400 MHz | CDCl3 | 8.88 (s, 1H), 8.09-8.02 (m, 3H), 7.88 (d, J = 8.0 Hz, 1H), 7.80 (s, 1H), 7.75-7.69 (m, 2H), 7.62 (t, J = 7.6 Hz, 1H), 7.52 (t, J = 7.6 Hz, 2H) | null | [('s', [], '1H', 8.88, 8.88), ('m', [], '3H', 8.09, 8.02), ('d', ['8.0Hz'], '1H', 7.88, 7.88), ('s', [], '1H', 7.8, 7.8), ('m', [], '2H', 7.75, 7.69), ('t', ['7.6Hz'], '1H', 7.62, 7.62), ('t', ['7.6Hz'], '2H', 7.52, 7.52)] | 11 | 9 | 11 |
10.1002_adsc.202301106 | O(c1cc2ccccc2cc1S(c1ccccc1)(=O)=O)S(=O)(=O)C(F)(F)F | 30 | 30 | [0.73016639 0.11650391 0.86935094 0.18564453] | [0.1187487 0.18593751 0.42639065 0.19960939] | 19F NMR | 376 MHz | CDCl3 | -73.09 | null | [(-73.09, None, None)] | 3 | 1 | 1 |
10.1002_adsc.202301106 | c1(C#Cc2cc3ccccc3cc2S(c2ccccc2)(=O)=O)ccccc1 | 30 | 30 | [0.70365505 0.60039065 0.8715602 0.67929693] | [0.11819637 0.70234379 0.87818797 0.76640628] | 1H NMR | 400 MHz | CDCl3 | 8.91 (s, 1H), 8.11 (s, 1H), 8.05-7.99 (m, 3H), 7.84 (d, J = 6.4 Hz, 1H), 7.69-7.62 (m, 2H), 7.57-7.54 (m, 2H), 7.52 (tt, J = 7.6, 1.6 Hz, 1H), 7.41-7.38 (m, 5H) | null | [('s', [], '1H', 8.91, 8.91), ('s', [], '1H', 8.11, 8.11), ('m', [], '3H', 8.05, 7.99), ('d', ['6.4Hz'], '1H', 7.84, 7.84), ('m', [], '2H', 7.69, 7.62), ('m', [], '2H', 7.57, 7.54), ('tt', ['7.6Hz', '1.6Hz'], '1H', 7.52, 7.52), ('m', [], '5H', 7.41, 7.38)] | 16 | 12 | 16 |
10.1002_adsc.202301106 | c1(S(c2cc3ccccc3cc2-c2ccc(C)cc2)(=O)=O)ccccc1 | 31 | 31 | [0.68100998 0.26640626 0.8687986 0.35390626] | [0.1187487 0.35820315 0.62688266 0.37226563] | 1H NMR | 500 MHz | CDCl3 | 9.01 (s, 1H), 8.09 (d, J = 7.0 Hz, 1H), 7.82 (d, J = 7.0 Hz, 1H), 7.68-7.63 (m, 3H), 7.40 (t, J = 7.5 Hz, 1H), 7.26 (d, J = 6.5 Hz, 2H), 7.19 (t, J = 7.5 Hz, 2H), 7.00 (d, J = 8.0 Hz, 2H), 6.90 (d, J = 8.0 Hz, 2H), 2.40 (s, 3H) | null | [('s', [], '1H', 9.01, 9.01), ('d', ['7.0Hz'], '1H', 8.09, 8.09), ('d', ['7.0Hz'], '1H', 7.82, 7.82), ('m', [], '3H', 7.68, 7.63), ('t', ['7.5Hz'], '1H', 7.4, 7.4), ('d', ['6.5Hz'], '2H', 7.26, 7.26), ('t', ['7.5Hz'], '2H', 7.19, 7.19), ('d', ['8.0Hz'], '2H', 7.0, 7.0), ('d', ['8.0Hz'], '2H', 6.9, 6.9), ('s', [], '3H',... | 18 | 12 | 18 |
10.1002_adsc.202301106 | c1(S(c2cc3ccccc3cc2CC=C)(=O)=O)ccccc1 | 31 | 31 | [0.71028287 0.73476564 0.86051381 0.7917969 ] | [0.11847253 0.80234381 0.42721914 0.81640632] | 1H NMR | 400 MHz | CDCl3 | 8.86 (s, 1H), 8.01 (d, J = 8.0 Hz, 1H), 7.88 (d, J = 8.0 Hz, 2H), 7.81 (d, J = 8.0 Hz, 1H), 7.71 (s, 1H), 7.64-7.55 (m, 3H), 7.49 (t, J = 7.6 Hz, 2H), 5.85-5.75 (m, 1H), 5.00 (dd, J = 22.7, 10.0 Hz, 2H), 3.70 (d, J = 6.4 Hz, 2H) | null | [('s', [], '1H', 8.86, 8.86), ('d', ['8.0Hz'], '1H', 8.01, 8.01), ('d', ['8.0Hz'], '2H', 7.88, 7.88), ('d', ['8.0Hz'], '1H', 7.81, 7.81), ('s', [], '1H', 7.71, 7.71), ('m', [], '3H', 7.64, 7.55), ('t', ['7.6Hz'], '2H', 7.49, 7.49), ('m', [], '1H', 5.85, 5.75), ('dd', ['22.7Hz', '10.0Hz'], '2H', 5.0, 5.0), ('d', ['6.4Hz... | 16 | 12 | 16 |
10.1002_adsc.202301106 | O=S1(=O)c2ccccc2Oc2cc3ccccc3cc21 | 32 | 32 | [0.6903994 0.46953128 0.86051381 0.53046879] | [0.11833446 0.53281252 0.42528602 0.54609379] | 1H NMR | 400 MHz | CDCl3 | 8.65 (s, 1H), 8.09 (dd, J = 8.0, 1.6 Hz, 1H), 7.99 (d, J = 8.4 , 1H), 7.87 (d, J = 8.4 Hz, 1H), 7.81 (s, 1H), 7.64 (qd, J = 7.2, 1.6 Hz, 2H), 7.54 (ddd, J = 8.0, 6.8, 1.2 Hz, 1H), 7.43-7.38 (m, 2H) | null | [('s', [], '1H', 8.65, 8.65), ('dd', ['8.0Hz', '1.6Hz'], '1H', 8.09, 8.09), ('d', "['8.4Hz']", '1H', 7.99, 7.99), ('d', ['8.4Hz'], '1H', 7.87, 7.87), ('s', [], '1H', 7.81, 7.81), ('qd', ['7.2Hz', '1.6Hz'], '2H', 7.64, 7.64), ('ddd', ['8.0Hz', '6.8Hz', '1.2Hz'], '1H', 7.54, 7.54), ('m', [], '2H', 7.43, 7.38)] | 10 | 10 | 10 |
10.1002_adsc.202301106 | O=S1(=O)c2ccccc2Oc2cc3ccccc3cc21 | 32 | 32 | [0.6903994 0.46953128 0.86051381 0.53046879] | [0.11833446 0.53281252 0.42528602 0.54609379] | 13C NMR | 100 MHz | CDCl3 | 152.7 (C), 148.7 (C), 135.8 (C), 134.5 (CH), 129.7 (C), 129.7 (CH), 129.1 (CH), 127.5 (CH), 126.7 (CH), 126.2 (C), 125.6 (C), 125.1 (CH), 124.7 (CH), 123.7 (CH), 119.2 (CH), 115.2 (CH) | null | [(152.7, None, None), (148.7, None, None), (135.8, None, None), (134.5, None, None), (129.7, None, None), (129.7, None, None), (129.1, None, None), (127.5, None, None), (126.7, None, None), (126.2, None, None), (125.6, None, None), (125.1, None, None), (124.7, None, None), (123.7, None, None), (119.2, None, None), (115... | 16 | 16 | 16 |
10.1002_adsc.202301106 | O=C(C1C(O)=CC2C(=CC=CC=2)C=1)C1C=CC=CC=1 | 33 | 33 | [0.71691075 0.16464844 0.86051381 0.22519532] | [0.1187487 0.23242189 0.88205425 0.29765626] | 1H NMR | 500 MHz | CDCl3 | 11.14 (s, 1H), 8.17 (s, 1H), 7.78 (d, J = 7.0 Hz, 2H), 7.73 (t, J = 7.0 Hz, 2H), 7.66 (t, J = 7.5 Hz, 1H), 7.58-7.52 (m, 3H), 7.39 (s, 1H), 7.30 (t, J = 7.0 Hz, 1H) | null | [('s', [], '1H', 11.14, 11.14), ('s', [], '1H', 8.17, 8.17), ('d', ['7.0Hz'], '2H', 7.78, 7.78), ('t', ['7.0Hz'], '2H', 7.73, 7.73), ('t', ['7.5Hz'], '1H', 7.66, 7.66), ('m', [], '3H', 7.58, 7.52), ('s', [], '1H', 7.39, 7.39), ('t', ['7.0Hz'], '1H', 7.3, 7.3)] | 12 | 10 | 12 |
10.1002_adsc.202301106 | O=C(O)c1cc2ccccc2cc1O | 33 | 33 | [0.71746303 0.58203129 0.85112439 0.64453125] | [0.1187487 0.65078126 0.88150191 0.71562503] | 1H NMR | 400 MHz | CDCl3 | 10.33 (s, 1H), 10.10 (s, 1H), 8.16 (s, 1H), 7.87 (d, J = 8.4 Hz, 1H), 7.72 (t, J = 8.4 Hz, 1H), 7.57 (t, J = 8.0 Hz, 1H), 7.38 (t, J = 8.0 Hz, 1H), 7.29 (s, 1H) | null | [('s', [], '1H', 10.33, 10.33), ('s', [], '1H', 10.1, 10.1), ('s', [], '1H', 8.16, 8.16), ('d', ['8.4Hz'], '1H', 7.87, 7.87), ('t', ['8.4Hz'], '1H', 7.72, 7.72), ('t', ['8.0Hz'], '1H', 7.57, 7.57), ('t', ['8.0Hz'], '1H', 7.38, 7.38), ('s', [], '1H', 7.29, 7.29)] | 8 | 8 | 8 |
10.1002_adsc.202301106 | O=C(O)c1cc2ccccc2cc1O | 33 | 33 | [0.71746303 0.58203129 0.85112439 0.64453125] | [0.1187487 0.65078126 0.88150191 0.71562503] | 13C NMR | 100 MHz | CDCl3 | 196.8 (C), 156.0 (C), 138.4 (C), 138.0 (CH), 130.4 (CH), 129.5 (CH), 127.6 (C), 126.8 (CH), 124.6 (CH), 122.5 (C), 112.1 (CH) | null | [(196.8, None, None), (156.0, None, None), (138.4, None, None), (138.0, None, None), (130.4, None, None), (129.5, None, None), (127.6, None, None), (126.8, None, None), (124.6, None, None), (122.5, None, None), (112.1, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1ccccc1)c1ccccc1 | 2 | 2 | [0.1516117 0.5730469 0.31896452 0.66367193] | [0.14691699 0.68671879 0.84836274 0.89453132] | 1H NMR | 600 MHz | CDCl3 | 7.51-7.44 (m, 6H), 7.24 (d, J = 6.8 Hz, 4H), 6.88-6.84 (m, 2H), 5.30 (dq, J = 15.8, 6.9 Hz, 2H) | null | [('m', [], '6H', 7.51, 7.44), ('d', ['6.8Hz'], '4H', 7.24, 7.24), ('m', [], '2H', 6.88, 6.84), ('dq', ['15.8Hz', '6.9Hz'], '2H', 5.3, 5.3)] | 14 | 5 | 14 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1ccccc1)c1ccccc1 | 2 | 2 | [0.1516117 0.5730469 0.31896452 0.66367193] | [0.14691699 0.68671879 0.84836274 0.89453132] | 13C NMR | 151 MHz | CDCl3 | 142.1, 137.3 (q, J = 6.8 Hz), 135.8, 130.0, 128.9, 128.6, 123.3 (q, J = 269.3 Hz), 121.7 (q, J = 33.6 Hz) | null | [(142.1, None, None), (137.3, 'q', 6.8), (135.8, None, None), (130.0, None, None), (128.9, None, None), (128.6, None, None), (123.3, 'q', 269.3), (121.7, 'q', 33.6)] | 20 | 8 | 8 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1ccccc1)c1ccccc1 | 2 | 2 | [0.1516117 0.5730469 0.31896452 0.66367193] | [0.14691699 0.68671879 0.84836274 0.89453132] | 19F NMR | 565 MHz | CDCl3 | -63.37 (d, J = 6.8 Hz) | null | [(-63.37, 'd', 6.8)] | 6 | 1 | 1 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1ccc(C)cc1)c1ccc(C)cc1)C(F)(F)F | 3 | 3 | [0.15216403 0.59570316 0.31868836 0.72617193] | [0.14802163 0.74140629 0.84946742 0.89609381] | 1H NMR | 600 MHz | CDCl3 | 7.28 (d, J = 7.8 Hz, 4H), 7.10 (d, J = 7.9 Hz, 4H), 6.90-6.87 (m, 2H), 5.32 (dq, J = 13.9, 7.0 Hz, 2H), 2.44 (s, 6H) | null | [('d', ['7.8Hz'], '4H', 7.28, 7.28), ('d', ['7.9Hz'], '4H', 7.1, 7.1), ('m', [], '2H', 6.9, 6.87), ('dq', ['13.9Hz', '7.0Hz'], '2H', 5.32, 5.32), ('s', [], '6H', 2.44, 2.44)] | 18 | 5 | 18 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1ccc(C)cc1)c1ccc(C)cc1)C(F)(F)F | 3 | 3 | [0.15216403 0.59570316 0.31868836 0.72617193] | [0.14802163 0.74140629 0.84946742 0.89609381] | 13C NMR | 151 MHz | CDCl3 | 142.0, 138.4, 137.6 (q, J = 6.8 Hz), 132.9, 130.0, 129.5, 123.4 (q, J = 269.1 Hz), 121.3 (q, J = 33.5 Hz), 21.3 | null | [(142.0, None, None), (138.4, None, None), (137.6, 'q', 6.8), (132.9, None, None), (130.0, None, None), (129.5, None, None), (123.4, 'q', 269.1), (121.3, 'q', 33.5), (21.3, None, None)] | 22 | 9 | 9 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1ccc(C)cc1)c1ccc(C)cc1)C(F)(F)F | 3 | 3 | [0.15216403 0.59570316 0.31868836 0.72617193] | [0.14802163 0.74140629 0.84946742 0.89609381] | 19F NMR | 565 MHz | CDCl3 | -63.20 (d, J = 7.0 Hz) | null | [(-63.2, 'd', 7.0)] | 6 | 1 | 1 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1)C(F)(F)F | 4 | 4 | [0.15216403 0.22460939 0.31868836 0.35546879] | [0.1474693 0.37031251 0.84891508 0.58046876] | 1H NMR | 600 MHz | CDCl3 | 7.48 (d, J = 8.3 Hz, 4H), 7.14 (d, J = 8.3 Hz, 4H), 6.89 (dd, J = 15.8, 2.0 Hz, 2H), 5.33 (dq, J = 14.0, 7.0 Hz, 2H), 1.39 (s, 18H) | null | [('d', ['8.3Hz'], '4H', 7.48, 7.48), ('d', ['8.3Hz'], '4H', 7.14, 7.14), ('dd', ['15.8Hz', '2.0Hz'], '2H', 6.89, 6.89), ('dq', ['14.0Hz', '7.0Hz'], '2H', 5.33, 5.33), ('s', [], '18H', 1.39, 1.39)] | 30 | 5 | 30 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1)C(F)(F)F | 4 | 4 | [0.15216403 0.22460939 0.31868836 0.35546879] | [0.1474693 0.37031251 0.84891508 0.58046876] | 13C NMR | 151 MHz | CDCl3 | 151.5, 142.0, 137.7 (q, J = 6.5 Hz), 132.9, 129.8, 125.6, 123.5 (q, J = 269.3 Hz), 121.2 (q, J = 33.3 Hz), 34.7, 31.3 | null | [(151.5, None, None), (142.0, None, None), (137.7, 'q', 6.5), (132.9, None, None), (129.8, None, None), (125.6, None, None), (123.5, 'q', 269.3), (121.2, 'q', 33.3), (34.7, None, None), (31.3, None, None)] | 28 | 10 | 10 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1)C(F)(F)F | 4 | 4 | [0.15216403 0.22460939 0.31868836 0.35546879] | [0.1474693 0.37031251 0.84891508 0.58046876] | 19F NMR | 565 MHz | CDCl3 | -63.11 (d, J = 6.9 Hz) | null | [(-63.11, 'd', 6.9)] | 6 | 1 | 1 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1ccc(OC)cc1)c1ccc(OC)cc1 | 4 | 4 | [0.1516117 0.67890629 0.32918243 0.80859382] | [0.14802163 0.82500003 0.84946742 0.89687501] | 1H NMR | 600 MHz | CDCl3 | 7.14 (d, J = 8.6 Hz, 4H), 7.00 (d, J = 8.6 Hz, 4H), 6.92-6.89 (m, 2H), 5.34 (dq, J = 15.9, 7.1 Hz, 2H), 3.89 (s, 6H) | null | [('d', ['8.6Hz'], '4H', 7.14, 7.14), ('d', ['8.6Hz'], '4H', 7.0, 7.0), ('m', [], '2H', 6.92, 6.89), ('dq', ['15.9Hz', '7.1Hz'], '2H', 5.34, 5.34), ('s', [], '6H', 3.89, 3.89)] | 18 | 5 | 18 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1ccc(OC)cc1)c1ccc(OC)cc1 | 4 | 4 | [0.1516117 0.67890629 0.32918243 0.80859382] | [0.14802163 0.82500003 0.84946742 0.89687501] | 13C NMR | 151 MHz | CDCl3 | 159.7, 141.7, 137.9 (q, J = 6.8 Hz), 131.4, 128.1, 123.5 (q, J = 269.3 Hz), 121.2 (q, J = 33.4 Hz), 114.2, 55.3 | null | [(159.7, None, None), (141.7, None, None), (137.9, 'q', 6.8), (131.4, None, None), (128.1, None, None), (123.5, 'q', 269.3), (121.2, 'q', 33.4), (114.2, None, None), (55.3, None, None)] | 22 | 9 | 9 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1ccc(OC)cc1)c1ccc(OC)cc1 | 4 | 4 | [0.1516117 0.67890629 0.32918243 0.80859382] | [0.14802163 0.82500003 0.84946742 0.89687501] | 19F NMR | 565 MHz | CDCl3 | -63.14 (d, J = 6.5 Hz) | null | [(-63.14, 'd', 6.5)] | 6 | 1 | 1 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1ccc(F)cc1)c1ccc(F)cc1)C(F)(F)F | 5 | 5 | [0.15216403 0.30820315 0.31896452 0.43789064] | [0.1474693 0.45312504 0.84891508 0.68984376] | 1H NMR | 600 MHz | CDCl3 | 7.20 (d, J = 6.9 Hz, 8H), 6.84-6.81 (m, 2H), 5.34 (dq, J = 15.8, 6.7 Hz, 2H) | null | [('d', ['6.9Hz'], '8H', 7.2, 7.2), ('m', [], '2H', 6.84, 6.81), ('dq', ['15.8Hz', '6.7Hz'], '2H', 5.34, 5.34)] | 12 | 4 | 12 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1ccc(F)cc1)c1ccc(F)cc1)C(F)(F)F | 5 | 5 | [0.15216403 0.30820315 0.31896452 0.43789064] | [0.1474693 0.45312504 0.84891508 0.68984376] | 13C NMR | 151 MHz | CDCl3 | 162.8 (d, J = 249.1 Hz), 141.4, 137.0 (q, J = 6.4 Hz), 131.8 (d, J = 8.1 Hz), 131.5 (d, J = 3.5 Hz), 123.1 (q, J = 269.4 Hz), 122.1 (q, J = 33.8 Hz), 116.2 (q, J = 21.7 Hz) | null | [(162.8, 'd', 249.1), (141.4, None, None), (137.0, 'q', 6.4), (131.8, 'd', 8.1), (131.5, 'd', 3.5), (123.1, 'q', 269.4), (122.1, 'q', 33.8), (116.2, 'q', 21.7)] | 20 | 8 | 8 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1ccc(F)cc1)c1ccc(F)cc1)C(F)(F)F | 5 | 5 | [0.15216403 0.30820315 0.31896452 0.43789064] | [0.1474693 0.45312504 0.84891508 0.68984376] | 19F NMR | 565 MHz | CDCl3 | -63.45 (d, J = 7.0 Hz, 3F),-112.08 | null | [(-63.45, 'd', 7.0), (-112.08, None, None)] | 8 | 2 | 2 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 5 | 6 | [0.15188787 0.78007815 0.31896452 0.91093753] | [0.14691699 0.09375001 0.84836274 0.30273439] | 1H NMR | 600 MHz | CDCl3 | 7.49 (d, J = 8.3 Hz, 4H), 7.17 (d, J = 8.3 Hz, 4H), 6.81 (dd, J = 15.8, 1.7 Hz, 2H), 5.34 (dq, J = 15.8, 6.7 Hz, 2H) | null | [('d', ['8.3Hz'], '4H', 7.49, 7.49), ('d', ['8.3Hz'], '4H', 7.17, 7.17), ('dd', ['15.8Hz', '1.7Hz'], '2H', 6.81, 6.81), ('dq', ['15.8Hz', '6.7Hz'], '2H', 5.34, 5.34)] | 12 | 4 | 12 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 5 | 6 | [0.15188787 0.78007815 0.31896452 0.91093753] | [0.14691699 0.09375001 0.84836274 0.30273439] | 13C NMR | 151 MHz | CDCl3 | 141.2, 136.6 (q, J = 6.8 Hz), 135.0, 133.9, 131.3, 129.3, 123.0 (q, J = 269.4 Hz), 122.4 (q, J = 33.8 Hz) | null | [(141.2, None, None), (136.6, 'q', 6.8), (135.0, None, None), (133.9, None, None), (131.3, None, None), (129.3, None, None), (123.0, 'q', 269.4), (122.4, 'q', 33.8)] | 20 | 8 | 8 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 5 | 6 | [0.15188787 0.78007815 0.31896452 0.91093753] | [0.14691699 0.09375001 0.84836274 0.30273439] | 19F NMR | 565 MHz | CDCl3 | -63.46 (d, J = 6.7 Hz) | null | [(-63.46, 'd', 6.7)] | 6 | 1 | 1 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1ccc(Br)cc1)c1ccc(Br)cc1 | 6 | 6 | [0.15133554 0.39179688 0.31924067 0.52226565] | [0.14802163 0.53789065 0.84946742 0.74804695] | 1H NMR | 600 MHz | CDCl3 | 7.65 (d, J = 8.3 Hz, 4H), 7.11 (d, J = 8.3 Hz, 4H), 6.81 (dd, J = 15.8, 1.7 Hz, 2H), 5.32 (dq, J = 15.9, 6.9 Hz, 2H) | null | [('d', ['8.3Hz'], '4H', 7.65, 7.65), ('d', ['8.3Hz'], '4H', 7.11, 7.11), ('dd', ['15.8Hz', '1.7Hz'], '2H', 6.81, 6.81), ('dq', ['15.9Hz', '6.9Hz'], '2H', 5.32, 5.32)] | 12 | 4 | 12 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1ccc(Br)cc1)c1ccc(Br)cc1 | 6 | 6 | [0.15133554 0.39179688 0.31924067 0.52226565] | [0.14802163 0.53789065 0.84946742 0.74804695] | 13C NMR | 151 MHz | CDCl3 | 141.1, 136.2 (q, J = 6.8 Hz), 134.4, 132.3, 131.6, 123.2, 123.0 (q, J = 269.1 Hz), 122.5 (q, J = 33.8 Hz) | null | [(141.1, None, None), (136.2, 'q', 6.8), (134.4, None, None), (132.3, None, None), (131.6, None, None), (123.2, None, None), (123.0, 'q', 269.1), (122.5, 'q', 33.8)] | 20 | 8 | 8 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1ccc(Br)cc1)c1ccc(Br)cc1 | 6 | 6 | [0.15133554 0.39179688 0.31924067 0.52226565] | [0.14802163 0.53789065 0.84946742 0.74804695] | 19F NMR | 565 MHz | CDCl3 | -63.45 (d, J = 7.0 Hz) | null | [(-63.45, 'd', 7.0)] | 6 | 1 | 1 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1ccc(C(=O)OC)cc1)c1ccc(C(=O)OC)cc1)C(F)(F)F | 7 | 7 | [0.15133554 0.09458008 0.37447262 0.22578126] | [0.1474693 0.24257814 0.84836274 0.50625001] | 1H NMR | 600 MHz | CDCl3 | 8.19 (d, J = 8.1 Hz, 4H), 7.34 (d, J = 8.1 Hz, 4H), 6.77 (dd, J = 15.7, 2.0 Hz, 2H), 5.26 (dq, J = 15.7, 6.8 Hz, 2H), 3.99 (s, 6H) | null | [('d', ['8.1Hz'], '4H', 8.19, 8.19), ('d', ['8.1Hz'], '4H', 7.34, 7.34), ('dd', ['15.7Hz', '2.0Hz'], '2H', 6.77, 6.77), ('dq', ['15.7Hz', '6.8Hz'], '2H', 5.26, 5.26), ('s', [], '6H', 3.99, 3.99)] | 18 | 5 | 18 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1ccc(C(=O)OC)cc1)c1ccc(C(=O)OC)cc1)C(F)(F)F | 7 | 7 | [0.15133554 0.09458008 0.37447262 0.22578126] | [0.1474693 0.24257814 0.84836274 0.50625001] | 13C NMR | 151 MHz | CDCl3 | 166.4, 141.4, 140.1, 136.2 (q, J = 6.9 Hz), 130.7, 130.2, 130.1, 122.9 (q, J = 269.1 Hz), 122.6 (q, J = 34.0 Hz), 52.4 | null | [(166.4, None, None), (141.4, None, None), (140.1, None, None), (136.2, 'q', 6.9), (130.7, None, None), (130.2, None, None), (130.1, None, None), (122.9, 'q', 269.1), (122.6, 'q', 34.0), (52.4, None, None)] | 24 | 10 | 10 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1ccc(C(=O)OC)cc1)c1ccc(C(=O)OC)cc1)C(F)(F)F | 7 | 7 | [0.15133554 0.09458008 0.37447262 0.22578126] | [0.1474693 0.24257814 0.84836274 0.50625001] | 19F NMR | 565 MHz | CDCl3 | -63.60 (d, J = 6.4 Hz) | null | [(-63.6, 'd', 6.4)] | 6 | 1 | 1 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 | 8 | 8 | [0.1516117 0.33593754 0.32006915 0.46640627] | [0.1474693 0.48203127 0.84836274 0.71796879] | 1H NMR | 600 MHz | CDCl3 | 7.81 (d, J = 8.1 Hz, 4H), 7.40 (d, J = 8.0 Hz, 4H), 6.78-6.75 (m, 2H), 5.30 (dq, J = 15.8, 6.6 Hz, 2H) | null | [('d', ['8.1Hz'], '4H', 7.81, 7.81), ('d', ['8.0Hz'], '4H', 7.4, 7.4), ('m', [], '2H', 6.78, 6.75), ('dq', ['15.8Hz', '6.6Hz'], '2H', 5.3, 5.3)] | 12 | 4 | 12 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 | 8 | 8 | [0.1516117 0.33593754 0.32006915 0.46640627] | [0.1474693 0.48203127 0.84836274 0.71796879] | 13C NMR | 151 MHz | CDCl3 | 141.2, 139.1, 136.0 (q, J = 6.3 Hz), 131.3 (q, J = 32.9 Hz), 130.4, 126.1 (q, J = 3.6 Hz), 123.7 (q, J = 272.7 Hz), 123.0 (q, J = 34.1 Hz), 122.8 (q, J = 269.3 Hz) | null | [(141.2, None, None), (139.1, None, None), (136.0, 'q', 6.3), (131.3, 'q', 32.9), (130.4, None, None), (126.1, 'q', 3.6), (123.7, 'q', 272.7), (123.0, 'q', 34.1), (122.8, 'q', 269.3)] | 22 | 9 | 9 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 | 8 | 8 | [0.1516117 0.33593754 0.32006915 0.46640627] | [0.1474693 0.48203127 0.84836274 0.71796879] | 19F NMR | 565 MHz | CDCl3 | -62.76 (s, 3F),-63.63 (d, J = 6.1 Hz, 3F) | null | [(-62.76, 's', None), (-63.63, 'd', 6.1)] | 12 | 2 | 2 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(\C=C\C(F)(F)F)c1cccc(C)c1)c1cccc(C)c1 | 8 | 9 | [0.15174978 0.80312501 0.35624609 0.89375004] | [0.1474693 0.09375001 0.84836274 0.30273439] | 1H NMR | 600 MHz | CDCl3 | 7.37 (t, J = 7.5 Hz, 2H), 7.24 (d, J = 7.7 Hz, 2H), 7.02-7.01 (m, 4H), 6.86-6.84 (m, 2H), 5.32 (dq, J = 15.7, 6.9 Hz, 2H), 2.42 (s, 6H) | null | [('t', ['7.5Hz'], '2H', 7.37, 7.37), ('d', ['7.7Hz'], '2H', 7.24, 7.24), ('m', [], '4H', 7.02, 7.01), ('m', [], '2H', 6.86, 6.84), ('dq', ['15.7Hz', '6.9Hz'], '2H', 5.32, 5.32), ('s', [], '6H', 2.42, 2.42)] | 18 | 7 | 18 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(\C=C\C(F)(F)F)c1cccc(C)c1)c1cccc(C)c1 | 8 | 9 | [0.15174978 0.80312501 0.35624609 0.89375004] | [0.1474693 0.09375001 0.84836274 0.30273439] | 13C NMR | 151 MHz | CDCl3 | 142.1, 138.5, 137.4 (q, J = 6.8 Hz), 135.8, 130.5, 129.3, 128.7, 127.1, 123.4 (q, J = 269.1 Hz), 121.4 (q, J = 33.4 Hz), 21.4 | null | [(142.1, None, None), (138.5, None, None), (137.4, 'q', 6.8), (135.8, None, None), (130.5, None, None), (129.3, None, None), (128.7, None, None), (127.1, None, None), (123.4, 'q', 269.1), (121.4, 'q', 33.4), (21.4, None, None)] | 22 | 11 | 11 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(\C=C\C(F)(F)F)c1cccc(C)c1)c1cccc(C)c1 | 8 | 9 | [0.15174978 0.80312501 0.35624609 0.89375004] | [0.1474693 0.09375001 0.84836274 0.30273439] | 19F NMR | 565 MHz | CDCl3 | -63.21 (d, J = 6.8 Hz) | null | [(-63.21, 'd', 6.8)] | 6 | 1 | 1 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1cccc(OC)c1)c1cccc(OC)c1)C(F)(F)F | 9 | 9 | [0.1516117 0.38750003 0.3808243 0.47656254] | [0.1474693 0.50000004 0.84946742 0.73750004] | 1H NMR | 600 MHz | CDCl3 | 7.40 (t, J = 7.9 Hz, 2H), 6.99 (dd, J = 8.3, 2.4 Hz, 2H), 6.88-6.85 (m, 2H), 6.82 (d, J = 7.5 Hz, 2H), 6.75 (t, J = 2.0 Hz, 2H), 5.38 (dq, J = 13.9, 6.9 Hz, 2H), 3.86 (s, 6H) | null | [('t', ['7.9Hz'], '2H', 7.4, 7.4), ('dd', ['8.3Hz', '2.4Hz'], '2H', 6.99, 6.99), ('m', [], '2H', 6.88, 6.85), ('d', ['7.5Hz'], '2H', 6.82, 6.82), ('t', ['2.0Hz'], '2H', 6.75, 6.75), ('dq', ['13.9Hz', '6.9Hz'], '2H', 5.38, 5.38), ('s', [], '6H', 3.86, 3.86)] | 18 | 7 | 18 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1cccc(OC)c1)c1cccc(OC)c1)C(F)(F)F | 9 | 9 | [0.1516117 0.38750003 0.3808243 0.47656254] | [0.1474693 0.50000004 0.84946742 0.73750004] | 13C NMR | 151 MHz | CDCl3 | 159.8, 141.7, 137.02, 137.0 (q, J = 6.8 Hz), 130.0, 123.3 (q, J = 269.2 Hz), 122.3, 121.6 (q, J = 33.5 Hz), 115.6, 114.0, 55.3 | null | [(159.8, None, None), (141.7, None, None), (137.02, None, None), (137.0, 'q', 6.8), (130.0, None, None), (123.3, 'q', 269.2), (122.3, None, None), (121.6, 'q', 33.5), (115.6, None, None), (114.0, None, None), (55.3, None, None)] | 22 | 11 | 11 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1cccc(OC)c1)c1cccc(OC)c1)C(F)(F)F | 9 | 9 | [0.1516117 0.38750003 0.3808243 0.47656254] | [0.1474693 0.50000004 0.84946742 0.73750004] | 19F NMR | 565 MHz | CDCl3 | -63.27 (d, J = 6.9 Hz) | null | [(-63.27, 'd', 6.9)] | 6 | 1 | 1 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1cccc(N)c1)c1cccc(N)c1)C(F)(F)F | 9 | 10 | [0.15133554 0.79531251 0.37502496 0.88437506] | [0.1474693 0.09296876 0.84891508 0.35742191] | 1H NMR | 600 MHz | CDCl3 | 7.28-7.27 (m, 2H), 6.91 (d, J = 15.7 Hz, 2H), 6.77 (dd, J = 8.0, 2.3 Hz, 2H), 6.60 (d, J = 7.4 Hz, 2H), 6.54 (s, 2H), 5.40 (dq, J = 14.3, 7.0 Hz, 2H), 3.81 (s, 4H) | null | [('m', [], '2H', 7.28, 7.27), ('d', ['15.7Hz'], '2H', 6.91, 6.91), ('dd', ['8.0Hz', '2.3Hz'], '2H', 6.77, 6.77), ('d', ['7.4Hz'], '2H', 6.6, 6.6), ('s', [], '2H', 6.54, 6.54), ('dq', ['14.3Hz', '7.0Hz'], '2H', 5.4, 5.4), ('s', [], '4H', 3.81, 3.81)] | 16 | 7 | 16 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1cccc(N)c1)c1cccc(N)c1)C(F)(F)F | 9 | 10 | [0.15133554 0.79531251 0.37502496 0.88437506] | [0.1474693 0.09296876 0.84891508 0.35742191] | 13C NMR | 151 MHz | CDCl3 | 146.6, 141.9, 137.2 (q, J = 6.7 Hz), 136.9, 129.7, 123.4 (q, J = 269.1 Hz), 121.2 (q, J = 33.5 Hz), 120.2, 116.2, 115.1 | null | [(146.6, None, None), (141.9, None, None), (137.2, 'q', 6.7), (136.9, None, None), (129.7, None, None), (123.4, 'q', 269.1), (121.2, 'q', 33.5), (120.2, None, None), (116.2, None, None), (115.1, None, None)] | 20 | 10 | 10 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1cccc(N)c1)c1cccc(N)c1)C(F)(F)F | 9 | 10 | [0.15133554 0.79531251 0.37502496 0.88437506] | [0.1474693 0.09296876 0.84891508 0.35742191] | 19F NMR | 565 MHz | CDCl3 | -63.27 (d, J = 6.9 Hz) | null | [(-63.27, 'd', 6.9)] | 6 | 1 | 1 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1cccc(N)c1)c1cccc(N)c1)C(F)(F)F | 9 | 10 | [0.15133554 0.79531251 0.37502496 0.88437506] | [0.1474693 0.09296876 0.84891508 0.35742191] | 19F NMR | 565 MHz | CDCl3 | -63.11 (d, J = 7.2 Hz) | null | [(-63.11, 'd', 7.2)] | 6 | 1 | 1 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1cccc(F)c1)c1cccc(F)c1 | 10 | 10 | [0.1516117 0.44335941 0.33028706 0.53320316] | [0.14802163 0.55625002 0.84836274 0.82031257] | 1H NMR | 600 MHz | CDCl3 | 7.51-7.48 (m, 2H), 7.20-7.17 (m, 2H), 7.03-7.02 (m, 2H), 6.98-6.96 (m, 2H), 6.80 (dd, J = 15.8, 1.8 Hz, 2H), 5.32 (dq, J = 13.5, 6.8 Hz, 2H) | null | [('m', [], '2H', 7.51, 7.48), ('m', [], '2H', 7.2, 7.17), ('m', [], '2H', 7.03, 7.02), ('m', [], '2H', 6.98, 6.96), ('dd', ['15.8Hz', '1.8Hz'], '2H', 6.8, 6.8), ('dq', ['13.5Hz', '6.8Hz'], '2H', 5.32, 5.32)] | 12 | 6 | 12 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1cccc(F)c1)c1cccc(F)c1 | 10 | 10 | [0.1516117 0.44335941 0.33028706 0.53320316] | [0.14802163 0.55625002 0.84836274 0.82031257] | 13C NMR | 151 MHz | CDCl3 | 162.8 (q, J = 248.9 Hz), 141.0, 137.5 (q, J = 7.6 Hz), 136.3 (q, J = 6.8 Hz), 130.8 (q, J = 8.5 Hz), 125.0 (q, J = 3.0 Hz), 123.0 (q, J = 269.1 Hz), 122.4 (q, J = 33.6 Hz), 117.0 (q, J = 21.9 Hz), 116.0 (q, J = 20.9 Hz) | null | [(162.8, 'q', 248.9), (141.0, None, None), (137.5, 'q', 7.6), (136.3, 'q', 6.8), (130.8, 'q', 8.5), (125.0, 'q', 3.0), (123.0, 'q', 269.1), (122.4, 'q', 33.6), (117.0, 'q', 21.9), (116.0, 'q', 20.9)] | 20 | 10 | 10 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1cccc(F)c1)c1cccc(F)c1 | 10 | 10 | [0.1516117 0.44335941 0.33028706 0.53320316] | [0.14802163 0.55625002 0.84836274 0.82031257] | 19F NMR | 565 MHz | CDCl3 | -63.55 (d, J = 6.3 Hz, 3F),-111.43 | null | [(-63.55, 'd', 6.3), (-111.43, None, None)] | 8 | 2 | 2 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1cccc(Cl)c1)c1cccc(Cl)c1)C(F)(F)F | 11 | 11 | [0.1516117 0.09091797 0.34326659 0.18173828] | [0.14802163 0.20507814 0.85057205 0.4136719 ] | 1H NMR | 600 MHz | CDCl3 | 7.47-7.46 (m, 4H), 7.24-7.23 (m, 2H), 7.13-7.11 (m, 2H), 6.80 (dt, J = 15.9, 2.1 Hz, 2H), 5.34 (dq, J = 15.8, 6.8 Hz, 2H) | null | [('m', [], '4H', 7.47, 7.46), ('m', [], '2H', 7.24, 7.23), ('m', [], '2H', 7.13, 7.11), ('dt', ['15.9Hz', '2.1Hz'], '2H', 6.8, 6.8), ('dq', ['15.8Hz', '6.8Hz'], '2H', 5.34, 5.34)] | 12 | 6 | 12 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1cccc(Cl)c1)c1cccc(Cl)c1)C(F)(F)F | 11 | 11 | [0.1516117 0.09091797 0.34326659 0.18173828] | [0.14802163 0.20507814 0.85057205 0.4136719 ] | 13C NMR | 151 MHz | CDCl3 | 141.1, 137.2, 136.3 (q, J = 6.8 Hz), 135.1, 130.4, 129.8, 129.2, 128.1, 123.0 (q, J = 269.4 Hz), 122.6 (q, J = 34.0 Hz) | null | [(141.1, None, None), (137.2, None, None), (136.3, 'q', 6.8), (135.1, None, None), (130.4, None, None), (129.8, None, None), (129.2, None, None), (128.1, None, None), (123.0, 'q', 269.4), (122.6, 'q', 34.0)] | 20 | 10 | 10 |
10.1021_acs.orglett.2c04297 | C(=C/C(=C(/C=CC(F)(F)F)c1cccc(Cl)c1)c1cccc(Cl)c1)C(F)(F)F | 11 | 11 | [0.1516117 0.09091797 0.34326659 0.18173828] | [0.14802163 0.20507814 0.85057205 0.4136719 ] | 19F NMR | 565 MHz | CDCl3 | -63.47 (d, J = 6.5 Hz) | null | [(-63.47, 'd', 6.5)] | 6 | 1 | 1 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1cccc(Br)c1)c1cccc(Br)c1 | 11 | 11 | [0.1516117 0.49843751 0.34878978 0.58906254] | [0.14691699 0.61250004 0.84946742 0.82109378] | 1H NMR | 600 MHz | CDCl3 | 7.63 (d, J = 8.3 Hz, 2H), 7.41-7.38 (m, 4H), 7.17 (d, J = 7.7, 2H), 6.79-6.76 (m, 2H), 5.34 (dq, J = 15.8, 6.7 Hz, 2H) | null | [('d', ['8.3Hz'], '2H', 7.63, 7.63), ('m', [], '4H', 7.41, 7.38), ('d', "['7.7Hz']", '2H', 7.17, 7.17), ('m', [], '2H', 6.79, 6.76), ('dq', ['15.8Hz', '6.7Hz'], '2H', 5.34, 5.34)] | 12 | 6 | 12 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1cccc(Br)c1)c1cccc(Br)c1 | 11 | 11 | [0.1516117 0.49843751 0.34878978 0.58906254] | [0.14691699 0.61250004 0.84946742 0.82109378] | 13C NMR | 151 MHz | CDCl3 | 141.0, 137.4, 136.3 (q, J = 6.8 Hz), 132.6, 132.1, 130.6, 128.6, 123.1, 122.9 (q, J = 269.7 Hz), 122.7 (q, J = 33.9 Hz) | null | [(141.0, None, None), (137.4, None, None), (136.3, 'q', 6.8), (132.6, None, None), (132.1, None, None), (130.6, None, None), (128.6, None, None), (123.1, None, None), (122.9, 'q', 269.7), (122.7, 'q', 33.9)] | 20 | 10 | 10 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1cccc(Br)c1)c1cccc(Br)c1 | 11 | 11 | [0.1516117 0.49843751 0.34878978 0.58906254] | [0.14691699 0.61250004 0.84946742 0.82109378] | 19F NMR | 565 MHz | CDCl3 | -63.45 (d, J = 7.0 Hz) | null | [(-63.45, 'd', 7.0)] | 6 | 1 | 1 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1ccccc1F)c1ccccc1F | 12 | 12 | [0.15216403 0.09116211 0.31868836 0.1810547 ] | [0.14802163 0.20429688 0.84781045 0.46757815] | 1H NMR | 600 MHz | CDCl3 | 7.51-7.47 (m, 2H), 7.32-7.21 (m, 6H), 6.78 (d, J = 15.7 Hz, 2H), 5.33 (dq, J = 13.9, 6.8 Hz, 2H) | null | [('m', [], '2H', 7.51, 7.47), ('m', [], '6H', 7.32, 7.21), ('d', ['15.7Hz'], '2H', 6.78, 6.78), ('dq', ['13.9Hz', '6.8Hz'], '2H', 5.33, 5.33)] | 12 | 6 | 12 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1ccccc1F)c1ccccc1F | 12 | 12 | [0.15216403 0.09116211 0.31868836 0.1810547 ] | [0.14802163 0.20429688 0.84781045 0.46757815] | 13C NMR | 151 MHz | CDCl3 | 159.6 (q, J = 248.5 Hz), 137.5, 135.5 (q, J = 6.6 Hz), 131.8 (q, J = 36.3 Hz), 131.2 (q, J = 8.0 Hz), 124.5 (q, J = 18.7 Hz), 123.0 (q, J = 269.2 Hz), 122.7 (q, J = 16.6 Hz), 121.8 (q, J = 33.9 Hz), 116.3 (q, J = 22.9 Hz) | null | [(159.6, 'q', 248.5), (137.5, None, None), (135.5, 'q', 6.6), (131.8, 'q', 36.3), (131.2, 'q', 8.0), (124.5, 'q', 18.7), (123.0, 'q', 269.2), (122.7, 'q', 16.6), (121.8, 'q', 33.9), (116.3, 'q', 22.9)] | 20 | 10 | 10 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1ccccc1F)c1ccccc1F | 12 | 12 | [0.15216403 0.09116211 0.31868836 0.1810547 ] | [0.14802163 0.20429688 0.84781045 0.46757815] | 19F NMR | 565 MHz | CDCl3 | -63.50 (d, J = 6.5 Hz, 3F),-112.94 (s, 0.4F),-114.19 (s, 0.6F) | null | [(-63.5, 'd', 6.5), ([-112.94, -112.94], 's', []), ([-114.19, -114.19], 's', [])] | 8 | 2 | 3 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1ccsc1)c1ccsc1 | 12 | 12 | [0.15188787 0.52578126 0.31896452 0.61953126] | [0.14691699 0.640625 0.84836274 0.84843753] | 1H NMR | 600 MHz | CDCl3 | 7.50-7.49 (m, 2H), 7.28-7.27 (m, 2H), 7.03-6.98 (m, 4H), 5.50 (dq, J = 15.9, 6.9 Hz, 2H) | null | [('m', [], '2H', 7.5, 7.49), ('m', [], '2H', 7.28, 7.27), ('m', [], '4H', 7.03, 6.98), ('dq', ['15.9Hz', '6.9Hz'], '2H', 5.5, 5.5)] | 10 | 5 | 10 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1ccsc1)c1ccsc1 | 12 | 12 | [0.15188787 0.52578126 0.31896452 0.61953126] | [0.14691699 0.640625 0.84836274 0.84843753] | 13C NMR | 151 MHz | CDCl3 | 137.5, 137.1 (q, J = 6.9 Hz), 135.8, 129.0, 126.6, 126.4, 123.3 (q, J = 269.2 Hz), 121.5 (q, J = 33.6 Hz) | null | [(137.5, None, None), (137.1, 'q', 6.9), (135.8, None, None), (129.0, None, None), (126.6, None, None), (126.4, None, None), (123.3, 'q', 269.2), (121.5, 'q', 33.6)] | 16 | 8 | 8 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1ccsc1)c1ccsc1 | 12 | 12 | [0.15188787 0.52578126 0.31896452 0.61953126] | [0.14691699 0.640625 0.84836274 0.84843753] | 19F NMR | 565 MHz | CDCl3 | -63.32 (d, J = 6.4 Hz) | null | [(-63.32, 'd', 6.4)] | 6 | 1 | 1 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1cccnc1)c1cccnc1 | 13 | 13 | [0.15188787 0.08994141 0.31896452 0.18369141] | [0.14802163 0.20507814 0.84946742 0.46953128] | 1H NMR | 600 MHz | CDCl3 | 8.77 (d, J = 4.0 Hz, 2H), 8.53 (s, 2H), 7.62 (dt, J = 7.7, 1.8 Hz, 2H), 7.50 (m, 2H), 6.85-6.72 (m, 2H), 5.32 (dq, J = 15.8, 6.6 Hz, 2H) | null | [('d', ['4.0Hz'], '2H', 8.77, 8.77), ('s', [], '2H', 8.53, 8.53), ('dt', ['7.7Hz', '1.8Hz'], '2H', 7.62, 7.62), ('m', [], '2H', 7.5, 7.5), ('m', [], '2H', 6.85, 6.72), ('dq', ['15.8Hz', '6.6Hz'], '2H', 5.32, 5.32)] | 12 | 6 | 12 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1cccnc1)c1cccnc1 | 13 | 13 | [0.15188787 0.08994141 0.31896452 0.18369141] | [0.14802163 0.20507814 0.84946742 0.46953128] | 13C NMR | 151 MHz | CDCl3 | 150.42, 150.40, 139.8, 137.5, 136.1 (q, J = 6.4 Hz), 131.3, 123.8, 123.3 (q, J = 34.2 Hz), 122.7 (q, J = 269.4 Hz) | null | [(150.42, None, None), (150.4, None, None), (139.8, None, None), (137.5, None, None), (136.1, 'q', 6.4), (131.3, None, None), (123.8, None, None), (123.3, 'q', 34.2), (122.7, 'q', 269.4)] | 18 | 9 | 9 |
10.1021_acs.orglett.2c04297 | C(F)(F)(F)/C=C/C(=C(/C=C/C(F)(F)F)c1cccnc1)c1cccnc1 | 13 | 13 | [0.15188787 0.08994141 0.31896452 0.18369141] | [0.14802163 0.20507814 0.84946742 0.46953128] | 19F NMR | 565 MHz | CDCl3 | -63.67 (d, J = 6.0 Hz) | null | [(-63.67, 'd', 6.0)] | 6 | 1 | 1 |
10.1021_acs.orglett.2c04297 | C(F)(F)(/C=C/C(=C(/C=C/C(F)(F)C(F)(F)F)c1ccccc1)c1ccccc1)C(F)(F)F | 13 | 13 | [0.15188787 0.56367192 0.37557727 0.65351567] | [0.1474693 0.67578132 0.84891508 0.91484378] | 1H NMR | 400 MHz | CDCl3 | 7.52-7.44 (m, 6H), 7.24-7.22 (m, 4H), 6.90 (dt, J = 15.8, 2.2 Hz, 2H), 5.30 (dt, J = 15.8, 12.4 Hz, 2H) | null | [('m', [], '6H', 7.52, 7.44), ('m', [], '4H', 7.24, 7.22), ('dt', ['15.8Hz', '2.2Hz'], '2H', 6.9, 6.9), ('dt', ['15.8Hz', '12.4Hz'], '2H', 5.3, 5.3)] | 14 | 5 | 14 |
10.1021_acs.orglett.2c04297 | C(F)(F)(/C=C/C(=C(/C=C/C(F)(F)C(F)(F)F)c1ccccc1)c1ccccc1)C(F)(F)F | 13 | 13 | [0.15188787 0.56367192 0.37557727 0.65351567] | [0.1474693 0.67578132 0.84891508 0.91484378] | 19F NMR | 376 MHz | CDCl3 | -80.04 (s, 3F),-114.92 (d, J = 12.1 Hz, 2F) | null | [(-80.04, 's', None), (-114.92, 'd', 12.1)] | 10 | 2 | 2 |
10.1021_acs.orglett.2c03300 | C(#N)/C(=N\OCc1ccccc1)C1OCCO1 | 6 | 6 | [0.12482421 0.66601562 0.31261285 0.72226568] | [0.32807778 0.65390631 0.87818797 0.74218757] | 1H NMR | 500 MHz | CDCl3 | 7.40-7.33 (m, 5H), 5.52 (s, 1H), 5.30 (s, 2H), 4.21-4.15 (m, 2H), 4.02-3.98 (m, 2H) | null | [('m', [], '5H', 7.4, 7.33), ('s', [], '1H', 5.52, 5.52), ('s', [], '2H', 5.3, 5.3), ('m', [], '2H', 4.21, 4.15), ('m', [], '2H', 4.02, 3.98)] | 12 | 6 | 12 |
10.1039_c2cc34473d | CCCCOc1ccc(NC(C)=O)c(C(=O)OCC)c1 | 4 | 4 | [0.15090994 0.42578129 0.31066441 0.48671876] | [0.19140134 0.49687503 0.70977419 0.51093754] | 1H NMR | 400 MHz | CDCl3 | 10.83 (s, 1H), 8.60(d, J = 9.2Hz, 1H), 7.52 (s, 1H), 7.11 (d, J = 9.2Hz, 1H), 4.04 (t , J = 7.6Hz, 2H), 3.96 (t, J = 6.8Hz, 2H), 2.22 (s, 3H), 1.79-1.75 (m, 2H), 1.53-1.47 (m, 2H), 1.44-1.40 (m, 3H), 0.98(t, J = 14.8Hz, 3H) | null | [('s', [], '1H', 10.83, 10.83), ('d', ['9.2Hz'], '1H', 8.6, 8.6), ('s', [], '1H', 7.52, 7.52), ('d', ['9.2Hz'], '1H', 7.11, 7.11), ('t', ['7.6Hz'], '2H', 4.04, 4.04), ('t', ['6.8Hz'], '2H', 3.96, 3.96), ('s', [], '3H', 2.22, 2.22), ('m', [], '2H', 1.79, 1.75), ('m', [], '2H', 1.53, 1.47), ('m', [], '3H', 1.44, 1.4), ('... | 21 | 11 | 21 |
10.1039_c2cc34473d | CCCCOc1ccc(NC(C)=O)c(C(=O)OCC)c1 | 4 | 4 | [0.15090994 0.42578129 0.31066441 0.48671876] | [0.19140134 0.49687503 0.70977419 0.51093754] | 13C NMR | 100MHz | CDCl3 | 168.64, 167.96, 153.84, 134.98, 121.74, 120.85, 116.10, 115.60, 68.02, 61.43, 31.20, 25.34, 19.17, 14.17, 13.83 | null | [(168.64, None, None), (167.96, None, None), (153.84, None, None), (134.98, None, None), (121.74, None, None), (120.85, None, None), (116.1, None, None), (115.6, None, None), (68.02, None, None), (61.43, None, None), (31.2, None, None), (25.34, None, None), (19.17, None, None), (14.17, None, None), (13.83, None, None)] | 15 | 15 | 15 |
10.1039_c2cc34473d | C(c1cc(OC)ccc1NC(C)=O)(OCC)=O | 4 | 4 | [0.15118633 0.68476567 0.30320183 0.74648439] | [0.19001938 0.75546881 0.71419647 0.77031253] | 1H NMR | 400 MHz | CDCl3 | 10.82 (s, 1H), 8.61(d, J = 9.2Hz, 1H), 7.52 (s, 1H), 7.11 (dd, J = 9.6Hz, 3.6Hz, 1H), 4.38 (dd, J = 14.8Hz, 7.6Hz, 2H), 3.82 (s, 3H), 2.21 (s, 3H), 1.41 (t, J = 6.8Hz, 3H) | null | [('s', [], '1H', 10.82, 10.82), ('d', ['9.2Hz'], '1H', 8.61, 8.61), ('s', [], '1H', 7.52, 7.52), ('dd', ['9.6Hz', '3.6Hz'], '1H', 7.11, 7.11), ('dd', ['14.8Hz', '7.6Hz'], '2H', 4.38, 4.38), ('s', [], '3H', 3.82, 3.82), ('s', [], '3H', 2.21, 2.21), ('t', ['6.8Hz'], '3H', 1.41, 1.41)] | 15 | 8 | 15 |
10.1039_c2cc34473d | C(c1cc(OC)ccc1NC(C)=O)(OCC)=O | 4 | 4 | [0.15118633 0.68476567 0.30320183 0.74648439] | [0.19001938 0.75546881 0.71419647 0.77031253] | 13C NMR | 100MHz | CDCl3 | 168.66, 167.90, 154.23, 135.19, 121.81, 120.47, 116.09, 114.75, 61.47, 55.56, 25.35, 14.16 | null | [(168.66, None, None), (167.9, None, None), (154.23, None, None), (135.19, None, None), (121.81, None, None), (120.47, None, None), (116.09, None, None), (114.75, None, None), (61.47, None, None), (55.56, None, None), (25.35, None, None), (14.16, None, None)] | 12 | 12 | 12 |
10.1039_c2cc34473d | CCOC(=O)c1c(NC(C)=O)cc(F)cc1 | 5 | 5 | [0.15063355 0.14882813 0.25400409 0.22558596] | [0.14980437 0.23750001 0.66776267 0.25234376] | 1H NMR | 400 MHz | CDCl3 | 11.29 (s, 1H), 8.53 (dd, J = 12.4Hz, 2.8Hz, 1H), 8.06 (dd, J = 7.2Hz, 1H), 6.79-6.74 (m, 1H), 4.38 (dd, J = 14.8Hz, 7.2Hz, 2H), 2.25 (s, 3H), 1.42 (t, J = 7.2Hz, 3H) | null | [('s', [], '1H', 11.29, 11.29), ('dd', ['12.4Hz', '2.8Hz'], '1H', 8.53, 8.53), ('dd', ['7.2Hz'], '1H', 8.06, 8.06), ('m', [], '1H', 6.79, 6.74), ('dd', ['14.8Hz', '7.2Hz'], '2H', 4.38, 4.38), ('s', [], '3H', 2.25, 2.25), ('t', ['7.2Hz'], '3H', 1.42, 1.42)] | 12 | 7 | 12 |
10.1039_c2cc34473d | CCOC(=O)c1c(NC(C)=O)cc(F)cc1 | 5 | 5 | [0.15063355 0.14882813 0.25400409 0.22558596] | [0.14980437 0.23750001 0.66776267 0.25234376] | 13C NMR | 100MHz | CDCl3 | 169.36, 167.65, 166.19 (d, JC-F = 251 Hz), 143.65 (d, JC-F = 13 Hz), 132.54 (d, JC-F = 10.7 Hz), 111.10, 109.69 (d, JC-F = 22.9 Hz), 107.32 (d, JC-F = 27.5 Hz), 61.48, 25.48, 14.17 | null | [(169.36, None, None), (167.65, None, None), (166.19, 'd', 251.0), (143.65, 'd', 13.0), (132.54, 'd', 10.7), (111.1, None, None), (109.69, 'd', 22.9), (107.32, 'd', 27.5), (61.48, None, None), (25.48, None, None), (14.17, None, None)] | 11 | 11 | 11 |
10.1039_c2cc34473d | N(c1ccc(OCC)cc1C(OCC)=O)C(C)=O | 5 | 5 | [0.15090994 0.46250002 0.29850318 0.52343754] | [0.18905201 0.53320316 0.71474927 0.54804692] | 1H NMR | 400 MHz | CDCl3 | 10.84(s, 1H), 8.61 (d, J = 9.2Hz, 1H), 7.53(s, 1H), 7.10( dd, J = 9.2Hz, 2.8Hz, 1H), 4.37 (dd, J = 14Hz, 6.8Hz, 2H), 4.04 (dd, J = 14Hz,7.2Hz, 2H), 2.22 (s, 3H), 1.44-1.40 (m, 6H) | null | [('s', [], '1H', 10.84, 10.84), ('d', ['9.2Hz'], '1H', 8.61, 8.61), ('s', [], '1H', 7.53, 7.53), ('dd', ['9.2Hz', '2.8Hz'], '1H', 7.1, 7.1), ('dd', ['14Hz', '6.8Hz'], '2H', 4.37, 4.37), ('dd', ['14Hz', '7.2Hz'], '2H', 4.04, 4.04), ('s', [], '3H', 2.22, 2.22), ('m', [], '6H', 1.44, 1.4)] | 17 | 9 | 17 |
10.1039_c2cc34473d | N(c1ccc(OCC)cc1C(OCC)=O)C(C)=O | 5 | 5 | [0.15090994 0.46250002 0.29850318 0.52343754] | [0.18905201 0.53320316 0.71474927 0.54804692] | 13C NMR | 100MHz | CDCl3 | 167.71, 166.95, 152.64, 134.04, 120.77, 119.86, 115.13, 114.62, 62.84, 60.45, 24.34, 13.75, 13.17 | null | [(167.71, None, None), (166.95, None, None), (152.64, None, None), (134.04, None, None), (120.77, None, None), (119.86, None, None), (115.13, None, None), (114.62, None, None), (62.84, None, None), (60.45, None, None), (24.34, None, None), (13.75, None, None), (13.17, None, None)] | 13 | 13 | 13 |
10.1039_c2cc34473d | C(c1ccc(NC(C)=O)c(C(OCC)=O)c1)C | 5 | 5 | [0.15090994 0.70390628 0.2907642 0.76484379] | [0.18960479 0.77460942 0.70977419 0.78945314] | 1H NMR | 400 MHz | CDCl3 | 11.00 (s, 1H), 8.59 (d, J = 8.8Hz, 1H), 7.85 (s, 1H), 7.38 (dd, J = 8.4Hz, 2Hz, 1H), 4.40 (dd, J = 14,4Hz, 7.2Hz, 2H), 2.63 (dd, J = 15.2Hz, 7.6Hz, 2H), 2.23 (s, 3H), 1.43 (t, J = 7.2Hz, 3H), 1.23 (t, J = 7.6Hz, 3H) | null | [('s', [], '1H', 11.0, 11.0), ('d', ['8.8Hz'], '1H', 8.59, 8.59), ('s', [], '1H', 7.85, 7.85), ('dd', ['8.4Hz', '2Hz'], '1H', 7.38, 7.38), ('dd', "['14Hz', '4Hz', '7.2Hz']", '2H', 4.4, 4.4), ('dd', ['15.2Hz', '7.6Hz'], '2H', 2.63, 2.63), ('s', [], '3H', 2.23, 2.23), ('t', ['7.2Hz'], '3H', 1.43, 1.43), ('t', ['7.6Hz'], ... | 17 | 9 | 17 |
10.1039_c2cc34473d | C(c1ccc(NC(C)=O)c(C(OCC)=O)c1)C | 5 | 5 | [0.15090994 0.70390628 0.2907642 0.76484379] | [0.18960479 0.77460942 0.70977419 0.78945314] | 13C NMR | 100MHz | CDCl3 | 168.91, 168.37, 139.31, 138.28, 134.13, 129.66 120.35, 114.95, 61.29, 28.10, 25.46, 15.59, 14.20 | null | [(168.91, None, None), (129.66, None, None), (168.37, None, None), (139.31, None, None), (138.28, None, None), (134.13, None, None), (120.35, None, None), (114.95, None, None), (61.29, None, None), (28.1, None, None), (25.46, None, None), (15.59, None, None), (14.2, None, None)] | 13 | 13 | 13 |
10.1039_c2cc34473d | CCOC(=O)c1c(NC(C)=O)ccc(C(C)C)c1 | 6 | 6 | [0.15090994 0.16601562 0.29463368 0.22753908] | [0.19181593 0.23730471 0.71364367 0.25214844] | 1H NMR | 400 MHz | CDCl3 | 11.00(s, 1H), 8.60(d, J = 8.8Hz, 1H), 7.86 (s, 1H), 7.42 (dd, J = 8.8Hz, 2.4Hz, 1H), 4.39 (dd, J = 14.8Hz, 5.6Hz, 2H), 2.94-2.87 (m, 1H), 2.23 (s, 3H), 1.43 (t, J = 6.8Hz, 3H), 1.25-1.24 (m, 6H) | null | [('s', [], '1H', 11.0, 11.0), ('d', ['8.8Hz'], '1H', 8.6, 8.6), ('s', [], '1H', 7.86, 7.86), ('dd', ['8.8Hz', '2.4Hz'], '1H', 7.42, 7.42), ('dd', ['14.8Hz', '5.6Hz'], '2H', 4.39, 4.39), ('m', [], '1H', 2.94, 2.87), ('s', [], '3H', 2.23, 2.23), ('t', ['6.8Hz'], '3H', 1.43, 1.43), ('m', [], '6H', 1.25, 1.24)] | 19 | 9 | 19 |
10.1039_c2cc34473d | CCOC(=O)c1c(NC(C)=O)ccc(C(C)C)c1 | 6 | 6 | [0.15090994 0.16601562 0.29463368 0.22753908] | [0.19181593 0.23730471 0.71364367 0.25214844] | 13C NMR | 100MHz | CDCl3 | 168.91, 168.39, 142.88, 139.37, 132.65, 128.29, 120.41, 114.95, 61.30, 33.44, 25.44, 23.85, 14.21 | null | [(168.91, None, None), (168.39, None, None), (142.88, None, None), (139.37, None, None), (132.65, None, None), (128.29, None, None), (120.41, None, None), (114.95, None, None), (61.3, None, None), (33.44, None, None), (25.44, None, None), (23.85, None, None), (14.21, None, None)] | 14 | 13 | 13 |
10.1002_anie.202102754 | O(C(=O)CC(=O)C1CC1)CC | 14 | 14 | [0.18916943 0.57890628 0.28416839 0.61796878] | [0.1187487 0.27031251 0.41865818 0.28320314] | 13C NMR | 126 MHz | CDCl3 | 172.5 (C=O), 65.9 (CHCH3), 61.5 (OCH3), 41.9 (CH2), 32.1 (NCH3), 24.3 (CHCH3), 0.2 | null | [(172.5, None, None), (65.9, None, None), (61.5, None, None), (41.9, None, None), (32.1, None, None), (24.3, None, None), (0.2, None, None)] | 8 | 7 | 7 |
10.1002_anie.202102754 | C(F)(F)(F)C(N1CC2(C(=O)CC(C)O2)C1)=O | 45 | 45 | [0.12040566 0.33242189 0.24605834 0.40546876] | [0.26373258 0.32265626 0.87818797 0.41093753] | 19F NMR | 377 MHz | CDCl3 | -72.6,-72.7 | null | [(-72.6, None, None), (-72.7, None, None)] | 3 | 1 | 2 |
10.1002_anie.202102754 | C(F)(F)(F)C(N1CC2(C(=O)C3C(=CC=CC=3)O2)C1)=O | 54 | 54 | [0.12758581 0.81250007 0.27477897 0.88125001] | [0.29052007 0.80468757 0.87818797 0.89218756] | 19F NMR | 377 MHz | CDCl3 | -72.5 | null | [(-72.5, None, None)] | 3 | 1 | 1 |
10.1002_anie.202102754 | C(F)(F)(F)C(N1CC2(C(O)C3C(=CC=CN=3)O2)C1)=O | 55 | 55 | [0.12261493 0.45625001 0.27008423 0.52500002] | [0.11819637 0.66328129 0.87818797 0.87578128] | 19F NMR | 377 MHz | CDCl3 | -72.5,-72.5 | null | [(-72.5, None, None), (-72.5, None, None)] | 3 | 1 | 2 |
10.1002_anie.202102754 | FC(F)(F)C(=O)N1CC2(C1)Oc1cc3ccccc3cc1C2=O | 56 | 56 | [0.13642291 0.18339845 0.31371747 0.26425783] | [0.32780163 0.18085938 0.87818797 0.26914065] | 19F NMR | 377 MHz | CDCl3 | -72.5 | null | [(-72.5, None, None)] | 3 | 1 | 1 |
10.1002_adsc.201900406 | CCNc1ccccc1 | 2 | 2 | [0.43191387 0.64921878 0.56336592 0.70859381] | [0.1474693 0.72031256 0.84891508 0.86250004] | 1H NMR | 400 MHz | CDCl3 | 7.28-7.17 (m, 2H), 6.73 (td, J = 7.5, 0.3 Hz, 1H), 6.64 (d, J = 8.4 Hz, 2H), 3.17 (q, J = 7.3 Hz, 2H), 1.26 (t, J = 7.4 Hz, 3H) | null | [('m', [], '2H', 7.28, 7.17), ('td', ['7.5Hz', '0.3Hz'], '1H', 6.73, 6.73), ('d', ['8.4Hz'], '2H', 6.64, 6.64), ('q', ['7.3Hz'], '2H', 3.17, 3.17), ('t', ['7.4Hz'], '3H', 1.26, 1.26)] | 11 | 6 | 10 |
10.1002_adsc.201900406 | CCNc1ccc(C)cc1 | 3 | 3 | [0.41976283 0.0940918 0.5777262 0.15351563] | [0.1474693 0.16484376 0.84891508 0.30664062] | 1H NMR | 400 MHz | CDCl3 | 7.73 (d, J = 7.1 Hz, 2H), 7.36 (d, J = 8.2 Hz, 2H), 4.95 (brs, 1H), 2.93 (q, J = 7.5 Hz, 2H), 2.46 (s, 3H), 1.01 (t, J = 7.3 Hz, 3H) | null | [('d', ['7.1Hz'], '2H', 7.73, 7.73), ('d', ['8.2Hz'], '2H', 7.36, 7.36), ('brs', [], '1H', 4.95, 4.95), ('q', ['7.5Hz'], '2H', 2.93, 2.93), ('s', [], '3H', 2.46, 2.46), ('t', ['7.3Hz'], '3H', 1.01, 1.01)] | 13 | 6 | 13 |
10.1002_adsc.201900406 | CCNc1ccc(OC)cc1 | 3 | 3 | [0.40098396 0.35507815 0.59650509 0.42382816] | [0.14802163 0.43125002 0.84946742 0.57265626] | 1H NMR | 400 MHz | CDCl3 | 6.81-6.73 (m, 2H), 6.67-6.62 (m, 2H), 3.72 (s, 3H), 3.12 (q, J = 7.5 Hz, 2H), 1.22 (t, J = 7.5 Hz, 3H) | null | [('m', [], '2H', 6.81, 6.73), ('m', [], '2H', 6.67, 6.62), ('s', [], '3H', 3.72, 3.72), ('q', ['7.5Hz'], '2H', 3.12, 3.12), ('t', ['7.5Hz'], '3H', 1.22, 1.22)] | 13 | 6 | 12 |
10.1002_adsc.201900406 | CCNc1ccc(O)cc1 | 3 | 3 | [0.40982107 0.62226567 0.58766796 0.68789064] | [0.14802163 0.69531257 0.84946742 0.77343757] | 1H NMR | 400 MHz | DMSO-d6 | 7.64 (t, J = 7.8 Hz, 2H), 7.31 (d, J = 7.3 Hz, 2H), 5.37 (brs, 1H), 5.06 (brs, 1H), 4.12 (q, J = 7.1 Hz, 2H), 1.22 (s, 3H) | null | [('t', ['7.8Hz'], '2H', 7.64, 7.64), ('d', ['7.3Hz'], '2H', 7.31, 7.31), ('brs', [], '1H', 5.37, 5.37), ('brs', [], '1H', 5.06, 5.06), ('q', ['7.1Hz'], '2H', 4.12, 4.12), ('s', [], '3H', 1.22, 1.22)] | 11 | 6 | 11 |
10.1002_adsc.201900406 | CCNc1ccc(SC)cc1 | 3 | 4 | [0.40595484 0.82500003 0.58932493 0.88906251] | [0.14802163 0.09003907 0.84836274 0.25410157] | 1H NMR | 400 MHz | CDCl3 | 7.28-7.22 (m, 2H), 6.58-6.54 (m, 2H), 3.15 (q, J = 7.2 Hz, 2H), 2.47 (s, 3H), 1.24 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 7.28, 7.22), ('m', [], '2H', 6.58, 6.54), ('q', ['7.2Hz'], '2H', 3.15, 3.15), ('s', [], '3H', 2.47, 2.47), ('t', ['7.2Hz'], '3H', 1.24, 1.24)] | 13 | 6 | 12 |
10.1002_adsc.201900406 | CCNc1ccc(F)cc1 | 4 | 4 | [0.41644892 0.30488282 0.5799355 0.3681641 ] | [0.1474693 0.37734376 0.84781045 0.51953129] | 1H NMR | 400 MHz | CDCl3 | 6.81-6.76 (m, 2H), 6.54-6.37 (m, 2H), 3.09 (q, J = 7.4 Hz, 2H), 1.24 (t, J = 7.3 Hz, 3H) | null | [('m', [], '2H', 6.81, 6.76), ('m', [], '2H', 6.54, 6.37), ('q', ['7.4Hz'], '2H', 3.09, 3.09), ('t', ['7.3Hz'], '3H', 1.24, 1.24)] | 10 | 5 | 9 |
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