Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.3c03142 | c1(C(C)(C)C)ccc2c(c1)-c1nc3ccccc3c(=O)n1C2 | 14 | 14 | [0.11101622 0.79765628 0.25848553 0.85234378] | [0.27615977 0.79453131 0.89144372 0.85390626] | 13C NMR | 125 MHz | CDCl3 | 160.7, 155.3, 152.6, 149.5, 136.9, 134.2, 132.5, 130.0, 127.3, 126.5, 126.3, 123.1, 120.5, 120.1, 49.5, 35.1, 31.4 | null | [(160.7, None, None), (155.3, None, None), (152.6, None, None), (149.5, None, None), (136.9, None, None), (134.2, None, None), (132.5, None, None), (130.0, None, None), (127.3, None, None), (126.5, None, None), (126.3, None, None), (123.1, None, None), (120.5, None, None), (120.1, None, None), (49.5, None, None), (35.1... | 19 | 17 | 17 |
10.1021_acs.orglett.3c03142 | COc1ccc2c(c1)-c1nc3ccccc3c(=O)n1C2 | 15 | 15 | [0.10963542 0.11308594 0.25986633 0.16738283] | [0.09555127 0.11015625 0.89089138 0.20000001] | 1H NMR | 500 MHz | CDCl3 | 8.40 (d, J = 8.0 Hz, 1H), 7.83-7.77 (m, 2H), 7.62 (s 1H), 7.52-7.48 (m, 2H), 7.20 (dd, J = 8.5, 2.0 Hz, 1H), 5.09 (s, 2H), 3.94 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.4, 8.4), ('m', [], '2H', 7.83, 7.77), ('s', [], '1H', 7.62, 7.62), ('m', [], '2H', 7.52, 7.48), ('dd', ['8.5Hz', '2.0Hz'], '1H', 7.2, 7.2), ('s', [], '2H', 5.09, 5.09), ('s', [], '3H', 3.94, 3.94)] | 12 | 9 | 12 |
10.1021_acs.orglett.3c03142 | COc1ccc2c(c1)-c1nc3ccccc3c(=O)n1C2 | 15 | 15 | [0.10963542 0.11308594 0.25986633 0.16738283] | [0.09555127 0.11015625 0.89089138 0.20000001] | 13C NMR | 125 MHz | CDCl3 | 160.6, 160.5, 155.1, 149.4, 134.2, 133.9, 131.9, 127.3, 126.5, 126.3, 124.3, 121.1, 120.6, 105.7, 55.8, 49.3 | null | [(160.6, None, None), (160.5, None, None), (155.1, None, None), (149.4, None, None), (134.2, None, None), (133.9, None, None), (131.9, None, None), (127.3, None, None), (126.5, None, None), (126.3, None, None), (124.3, None, None), (121.1, None, None), (120.6, None, None), (105.7, None, None), (55.8, None, None), (49.3... | 16 | 16 | 16 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1ccc(OC(=O)c3ccccc3)cc1-2 | 15 | 15 | [0.10632151 0.23789065 0.25710473 0.29179689] | [0.09444664 0.23476564 0.89199596 0.34023439] | 1H NMR | 600 MHz | CDCl3 | 8.40 (d, J = 7.8 Hz, 1H), 8.24 (d, J = 8.4 Hz, 2H), 8.06 (d, J = 1.8 Hz, 1H), 7.82-7.79 (m, 2H), 7.70-7.67 (m, 2H), 7.55 (t, J = 7.5 Hz, 2H), 7.52-7.50 (m, 2H), 5.19 (s, 2H) | null | [('d', ['7.8Hz'], '1H', 8.4, 8.4), ('d', ['8.4Hz'], '2H', 8.24, 8.24), ('d', ['1.8Hz'], '1H', 8.06, 8.06), ('m', [], '2H', 7.82, 7.79), ('m', [], '2H', 7.7, 7.67), ('t', ['7.5Hz'], '2H', 7.55, 7.55), ('m', [], '2H', 7.52, 7.5), ('s', [], '2H', 5.19, 5.19)] | 14 | 11 | 14 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1ccc(OC(=O)c3ccccc3)cc1-2 | 15 | 15 | [0.10632151 0.23789065 0.25710473 0.29179689] | [0.09444664 0.23476564 0.89199596 0.34023439] | 13C NMR | 150 MHz | CDCl3 | 164.9, 160.6, 154.2, 151.7, 149.4, 136.9, 134.4, 134.3, 133.9, 130.3, 129.0, 128.7, 127.6, 126.6, 126.5, 126.2, 124.5, 120.7, 117.0, 49.6 | null | [(164.9, None, None), (160.6, None, None), (154.2, None, None), (151.7, None, None), (149.4, None, None), (136.9, None, None), (134.4, None, None), (134.3, None, None), (133.9, None, None), (130.3, None, None), (129.0, None, None), (128.7, None, None), (127.6, None, None), (126.6, None, None), (126.5, None, None), (126... | 22 | 20 | 20 |
10.1021_acs.orglett.3c03142 | c1(C(C)(C)C)cc2c(c(C(C)(C)C)c1)-c1nc3ccccc3c(=O)n1C2 | 15 | 15 | [0.10521686 0.5230469 0.28002599 0.58398441] | [0.29659558 0.51484379 0.89310064 0.58906254] | 1H NMR | 500 MHz | CDCl3 | 8.39 (d, J = 8.0 Hz, 1H), 7.86 (d, J = 8.0 Hz, 1H), 7.78 (t, J = 7.5 Hz, 1H), 7.64 (s, 1H), 7.49 (t, J = 7.5 Hz, 1H), 7.46 (s, 1H), 5.10 (s, 2H), 1.74 (s, 9H), 1.41 (s, 9H) | null | [('d', ['8.0Hz'], '1H', 8.39, 8.39), ('d', ['8.0Hz'], '1H', 7.86, 7.86), ('t', ['7.5Hz'], '1H', 7.78, 7.78), ('s', [], '1H', 7.64, 7.64), ('t', ['7.5Hz'], '1H', 7.49, 7.49), ('s', [], '1H', 7.46, 7.46), ('s', [], '2H', 5.1, 5.1), ('s', [], '9H', 1.74, 1.74), ('s', [], '9H', 1.41, 1.41)] | 26 | 9 | 26 |
10.1021_acs.orglett.3c03142 | c1(C(C)(C)C)cc2c(c(C(C)(C)C)c1)-c1nc3ccccc3c(=O)n1C2 | 15 | 15 | [0.10521686 0.5230469 0.28002599 0.58398441] | [0.29659558 0.51484379 0.89310064 0.58906254] | 13C NMR | 125 MHz | CDCl3 | 160.9, 155.6, 155.1, 150.9, 149.3, 142.2, 133.8, 127.8, 127.6, 126.15, 126.08, 124.0, 119.5, 117.8, 49.3, 36.8, 35.4, 31.2, 29.9 | null | [(160.9, None, None), (155.6, None, None), (155.1, None, None), (150.9, None, None), (149.3, None, None), (142.2, None, None), (133.8, None, None), (127.8, None, None), (127.6, None, None), (126.15, None, None), (126.08, None, None), (124.0, None, None), (119.5, None, None), (117.8, None, None), (49.3, None, None), (36... | 23 | 19 | 19 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1cc3c(cc1-2)OCO3 | 15 | 15 | [0.10466454 0.65742192 0.25986633 0.70976565] | [0.10217911 0.65468751 0.89310064 0.74648439] | 1H NMR | 700 MHz | CDCl3 | 8.60 (d, J = 7.7 Hz, 1H), 8.02-8.00 (m, 2H), 7.78 (s, 1H), 7.72-7.69 (m, 1H), 7.49 (s, 1H), 6.37 (s, 2H), 5.27 (s, 2H) | null | [('d', ['7.7Hz'], '1H', 8.6, 8.6), ('m', [], '2H', 8.02, 8.0), ('s', [], '1H', 7.78, 7.78), ('m', [], '1H', 7.72, 7.69), ('s', [], '1H', 7.49, 7.49), ('s', [], '2H', 6.37, 6.37), ('s', [], '2H', 5.27, 5.27)] | 10 | 8 | 10 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1cc3c(cc1-2)OCO3 | 15 | 15 | [0.10466454 0.65742192 0.25986633 0.70976565] | [0.10217911 0.65468751 0.89310064 0.74648439] | 13C NMR | 175 MHz | CDCl3 | 160.6, 154.9, 152.2, 149.7, 149.1, 135.3, 134.2, 127.1, 126.5, 126.3, 126.0, 120.2, 103.6, 102.9, 102.3, 49.5 | null | [(160.6, None, None), (154.9, None, None), (152.2, None, None), (149.7, None, None), (149.1, None, None), (135.3, None, None), (134.2, None, None), (127.1, None, None), (126.5, None, None), (126.3, None, None), (126.0, None, None), (120.2, None, None), (103.6, None, None), (102.9, None, None), (102.3, None, None), (49.... | 16 | 16 | 16 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1ccc3ccccc3c1-2 | 15 | 15 | [0.10507879 0.78437504 0.24150171 0.85156257] | [0.10438839 0.77968751 0.89365298 0.88593754] | 1H NMR | 500 MHz | CDCl3 | 9.67 (d, J = 8.5 Hz, 1H), 8.40 (d, J = 8.0 Hz, 1H), 8.07 (d, J = 8.0 Hz, 1H), 7.96 (d, J = 8.0 Hz, 1H), 7.94 (d, J = 8.0 Hz, 1H), 7.82-7.76 (m, 2H), 7.64 (t, J = 7.5 Hz, 2H), 7.51 (t, J = 7.5 Hz, 1H), 5.17 (s, 2H) | null | [('d', ['8.5Hz'], '1H', 9.67, 9.67), ('d', ['8.0Hz'], '1H', 8.4, 8.4), ('d', ['8.0Hz'], '1H', 8.07, 8.07), ('d', ['8.0Hz'], '1H', 7.96, 7.96), ('d', ['8.0Hz'], '1H', 7.94, 7.94), ('m', [], '2H', 7.82, 7.76), ('t', ['7.5Hz'], '2H', 7.64, 7.64), ('t', ['7.5Hz'], '1H', 7.51, 7.51), ('s', [], '2H', 5.17, 5.17)] | 12 | 11 | 12 |
10.1021_acs.orglett.3c03142 | O(C)c1c2c(c(OC)c3ccccc13)-c1nc3ccccc3c(=O)n1C2 | 16 | 16 | [0.10494071 0.11796876 0.26649417 0.17890626] | [0.12371957 0.10996094 0.89420532 0.20058595] | 1H NMR | 700 MHz | CDCl3 | 8.42-8.39 (m, 2H), 8.22 (d, J = 7.7 Hz, 1H), 7.94 (d, J = 8.4 Hz, 1H), 7.80 (t, J = 6.7 Hz, 1H), 7.67-7.61 (m, 2H), 7.51 (t, J = 8.1 Hz, 1H), 5.37 (s, 2H), 4.33 (s, 3H), 4.13 (s, 3H) | null | [('m', [], '2H', 8.42, 8.39), ('d', ['7.7Hz'], '1H', 8.22, 8.22), ('d', ['8.4Hz'], '1H', 7.94, 7.94), ('t', ['6.7Hz'], '1H', 7.8, 7.8), ('m', [], '2H', 7.67, 7.61), ('t', ['8.1Hz'], '1H', 7.51, 7.51), ('s', [], '2H', 5.37, 5.37), ('s', [], '3H', 4.33, 4.33), ('s', [], '3H', 4.13, 4.13)] | 16 | 11 | 16 |
10.1021_acs.orglett.3c03142 | O(C)c1c2c(c(OC)c3ccccc13)-c1nc3ccccc3c(=O)n1C2 | 16 | 16 | [0.10494071 0.11796876 0.26649417 0.17890626] | [0.12371957 0.10996094 0.89420532 0.20058595] | 13C NMR | 175 MHz | CDCl3 | 160.7, 153.1, 151.1, 149.9, 146.9, 134.1, 130.7, 130.0, 128.3, 128.1, 126.8, 26.6, 126.3, 123.7, 122.9, 122.1, 120.7, 120.3, 63.1, 60.9, 47.7 | null | [(160.7, None, None), (153.1, None, None), (151.1, None, None), (149.9, None, None), (146.9, None, None), (134.1, None, None), (130.7, None, None), (130.0, None, None), (128.3, None, None), (128.1, None, None), (126.8, None, None), (26.6, None, None), (126.3, None, None), (123.7, None, None), (122.9, None, None), (122.... | 21 | 21 | 21 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1ccsc1-2 | 16 | 16 | [0.10494071 0.25292971 0.22810796 0.30410158] | [0.09168504 0.25019532 0.89144372 0.34101563] | 1H NMR | 500 MHz | CDCl3 | 8.35 (d, J = 7.5 Hz, 1H), 7.77-7.76 (m, 3H), 7.48-7.45 (m, 1H), 7.23 (d, J = 5.0 Hz, 1H), 5.05 (s, 2H) | null | [('d', ['7.5Hz'], '1H', 8.35, 8.35), ('m', [], '3H', 7.77, 7.76), ('m', [], '1H', 7.48, 7.45), ('d', ['5.0Hz'], '1H', 7.23, 7.23), ('s', [], '2H', 5.05, 5.05)] | 8 | 7 | 8 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1ccsc1-2 | 16 | 16 | [0.10494071 0.25292971 0.22810796 0.30410158] | [0.09168504 0.25019532 0.89144372 0.34101563] | 13C NMR | 125 MHz | CDCl3 | 160.5, 151.9, 149.2, 149.1, 136.1, 135.1, 134.3, 127.2, 126.5, 126.2, 121.5, 119.8, 48.3 | null | [(160.5, None, None), (151.9, None, None), (149.2, None, None), (149.1, None, None), (136.1, None, None), (135.1, None, None), (134.3, None, None), (127.2, None, None), (126.5, None, None), (126.2, None, None), (121.5, None, None), (119.8, None, None), (48.3, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1cccnc1-2 | 16 | 16 | [0.10549303 0.37714844 0.23639275 0.42890626] | [0.10273143 0.3746094 0.89144372 0.46523439] | 1H NMR | 600 MHz | CDCl3 | 8.92 (d, J = 4.2 Hz, 1H), 8.42 (dd, J = 8.1, 1.5 Hz, 1H), 8.02 (t, J = 8.1 Hz, 2H), 7.84-7.82 (m, 1H), 7.57-7.54 (m, 2H), 5.20 (s, 2H) | null | [('d', ['4.2Hz'], '1H', 8.92, 8.92), ('dd', ['8.1Hz', '1.5Hz'], '1H', 8.42, 8.42), ('t', ['8.1Hz'], '2H', 8.02, 8.02), ('m', [], '1H', 7.84, 7.82), ('m', [], '2H', 7.57, 7.54), ('s', [], '2H', 5.2, 5.2)] | 9 | 8 | 9 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1cccnc1-2 | 16 | 16 | [0.10549303 0.37714844 0.23639275 0.42890626] | [0.10273143 0.3746094 0.89144372 0.46523439] | 13C NMR | 150 MHz | CDCl3 | 160.6, 152.8, 151.8, 150.8, 149.4, 134.5, 134.3, 131.9, 128.6, 127.2, 126.4, 125.8, 121.0, 47.6 | null | [(160.6, None, None), (152.8, None, None), (151.8, None, None), (150.8, None, None), (149.4, None, None), (134.5, None, None), (134.3, None, None), (131.9, None, None), (128.6, None, None), (127.2, None, None), (126.4, None, None), (125.8, None, None), (121.0, None, None), (47.6, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1cc3ccccc3nc1-2 | 16 | 16 | [0.10514783 0.50312504 0.26318024 0.55312501] | [0.28002599 0.49921879 0.89089138 0.55859379] | 1H NMR | 700 MHz | CDCl3 | 8.49 (d, J = 8.4 Hz, 1H), 8.45 (s, 1H), 8.44 (d, J = 8.4 Hz, 1H), 8.13 (d, J = 7.7 Hz, 1H), 7.96 (d, J = 8.4 Hz, 1H), 7.87-7.84 (m, 2H), 7.69 (t, J = 7.4 Hz, 1H), 7.58 (t, J = 7.7 Hz, 1H), 5.35 (s, 2H) | null | [('d', ['8.4Hz'], '1H', 8.49, 8.49), ('s', [], '1H', 8.45, 8.45), ('d', ['8.4Hz'], '1H', 8.44, 8.44), ('d', ['7.7Hz'], '1H', 8.13, 8.13), ('d', ['8.4Hz'], '1H', 7.96, 7.96), ('m', [], '2H', 7.87, 7.84), ('t', ['7.4Hz'], '1H', 7.69, 7.69), ('t', ['7.7Hz'], '1H', 7.58, 7.58), ('s', [], '2H', 5.35, 5.35)] | 11 | 10 | 11 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1cc3ccccc3nc1-2 | 16 | 16 | [0.10514783 0.50312504 0.26318024 0.55312501] | [0.28002599 0.49921879 0.89089138 0.55859379] | 13C NMR | 175 MHz | CDCl3 | 160.7, 152.5, 151.2, 149.44, 149.36, 134.6, 131.5, 130.73, 130.69, 129.4, 128.8, 128.5, 127.9, 127.4, 126.4, 121.3, 47.3 | null | [(160.7, None, None), (152.5, None, None), (151.2, None, None), (149.44, None, None), (149.36, None, None), (134.6, None, None), (131.5, None, None), (130.73, None, None), (130.69, None, None), (129.4, None, None), (128.8, None, None), (128.5, None, None), (127.9, None, None), (127.4, None, None), (126.4, None, None), ... | 18 | 18 | 17 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1CCC2 | 16 | 16 | [0.10549303 0.65859376 0.20435822 0.70703132] | [0.10273143 0.65468751 0.89144372 0.74531254] | 13C NMR | 125 MHz | CDCl3 | 160.9, 159.4, 149.1, 134.2, 126.8, 126.4, 126.2, 120.4, 46.5, 32.5, 19.5 | null | [(160.9, None, None), (159.4, None, None), (149.1, None, None), (134.2, None, None), (126.8, None, None), (126.4, None, None), (126.2, None, None), (120.4, None, None), (46.5, None, None), (32.5, None, None), (19.5, None, None)] | 11 | 11 | 11 |
10.1021_acscatal.7b01855 | S(n1cc(Br)c2cc(-c3ccccc3)ccc12)(c1ccccc1)(=O)=O | 5 | 5 | [0.55121485 0.77578126 0.66609731 0.82890628] | [0.14857395 0.85468754 0.84725811 0.89296876] | 1H NMR | 400 MHz | CDCl3 | 8.06 (d, J = 8.4 Hz, 1 H), 7.93 (d, J = 8.0 Hz, 2 H), 7.67 (d, J = 8.0 Hz, 2 H), 7.65-7.55 (m, 4 H), 7.52-7.42 (m, 4 H), 7.36 (t, J = 7.2 Hz, 1 H) | null | [('d', ['8.4Hz'], '1H', 8.06, 8.06), ('d', ['8.0Hz'], '2H', 7.93, 7.93), ('d', ['8.0Hz'], '2H', 7.67, 7.67), ('m', [], '4H', 7.65, 7.55), ('m', [], '4H', 7.52, 7.42), ('t', ['7.2Hz'], '1H', 7.36, 7.36)] | 14 | 10 | 14 |
10.1021_acscatal.7b01855 | S(n1cc(Br)c2cc(-c3ccccc3)ccc12)(c1ccccc1)(=O)=O | 5 | 5 | [0.55121485 0.77578126 0.66609731 0.82890628] | [0.14857395 0.85468754 0.84725811 0.89296876] | 13C NMR | 100 MHz | CDCl3 | 140.6, 137.7, 137.6, 134.2, 133.6, 130.3, 129.5, 128.8, 127.4, 126.9, 125.4, 125.2, 118.4, 113.8, 100.1 | null | [(140.6, None, None), (137.7, None, None), (137.6, None, None), (134.2, None, None), (133.6, None, None), (130.3, None, None), (129.5, None, None), (128.8, None, None), (127.4, None, None), (126.9, None, None), (125.4, None, None), (125.2, None, None), (118.4, None, None), (113.8, None, None), (100.1, None, None)] | 20 | 16 | 15 |
10.1021_acscatal.7b01855 | S(n1cc(Br)c2ccc(C)cc12)(c1ccccc1)(=O)=O | 6 | 6 | [0.54016846 0.23320314 0.65284167 0.28281252] | [0.14912627 0.31035159 0.68211461 0.32558595] | 1H NMR | 400 MHz | CDCl3 | 7.89 (d, J = 8.0 Hz, 2 H), 7.81 (s, 1 H), 7.59-7.52 (m, 2 H), 7.47 (d, J = 7.6 Hz, 1 H), 7.45 (d, J = 7.6 Hz, 1 H), 7.36 (d, J = 8.0 Hz, 1 H), 7.14 (d, J = 8.0 Hz, 1 H), 2.50 (s, 3 H) | null | [('d', ['8.0Hz'], '2H', 7.89, 7.89), ('s', [], '1H', 7.81, 7.81), ('m', [], '2H', 7.59, 7.52), ('d', ['7.6Hz'], '1H', 7.47, 7.47), ('d', ['7.6Hz'], '1H', 7.45, 7.45), ('d', ['8.0Hz'], '1H', 7.36, 7.36), ('d', ['8.0Hz'], '1H', 7.14, 7.14), ('s', [], '3H', 2.5, 2.5)] | 12 | 8 | 12 |
10.1021_acscatal.7b01855 | S(n1cc(Br)c2ccc(C)cc12)(c1ccccc1)(=O)=O | 6 | 6 | [0.54016846 0.23320314 0.65284167 0.28281252] | [0.14912627 0.31035159 0.68211461 0.32558595] | 13C NMR | 100 MHz | CDCl3 | 137.8, 136.2, 134.6, 134.0, 129.4, 127.5, 126.7, 125.5, 124.0, 119.6, 113.5, 99.8, 21.9 | null | [(137.8, None, None), (136.2, None, None), (134.6, None, None), (134.0, None, None), (129.4, None, None), (127.5, None, None), (126.7, None, None), (125.5, None, None), (124.0, None, None), (119.6, None, None), (113.5, None, None), (99.8, None, None), (21.9, None, None)] | 15 | 13 | 13 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1B(O)O)COC | 6 | 6 | [0.59595275 0.52109377 0.68984706 0.56171879] | [0.1474693 0.58203129 0.85278131 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 8.70 (d, J = 8.4 Hz, 1 H), 7.90 (d, J = 8.8 Hz, 1 H), 7.79 (d, J = 8.0 Hz, 1 H), 7.51 (t, J = 7.6 Hz, 1 H), 7.41 (d, J = 7.2 Hz, 1 H), 7.38 (d, J = 8.8 Hz, 1 H), 6.42 (s, 2 H), 5.34 (s, 2 H), 3.53 (s, 3 H) | null | [('d', ['8.4Hz'], '1H', 8.7, 8.7), ('d', ['8.8Hz'], '1H', 7.9, 7.9), ('d', ['8.0Hz'], '1H', 7.79, 7.79), ('t', ['7.6Hz'], '1H', 7.51, 7.51), ('d', ['7.2Hz'], '1H', 7.41, 7.41), ('d', ['8.8Hz'], '1H', 7.38, 7.38), ('s', [], '2H', 6.42, 6.42), ('s', [], '2H', 5.34, 5.34), ('s', [], '3H', 3.53, 3.53)] | 13 | 9 | 13 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1B(O)O)COC | 6 | 6 | [0.59595275 0.52109377 0.68984706 0.56171879] | [0.1474693 0.58203129 0.85278131 0.90468751] | 13C NMR | 100 MHz | CDCl3 | 160.5, 137.3, 133.0, 130.1, 128.2, 128.1, 127.0, 124.3, 115.8, 95.9, 56.7 | null | [(160.5, None, None), (137.3, None, None), (133.0, None, None), (130.1, None, None), (128.2, None, None), (128.1, None, None), (127.0, None, None), (124.3, None, None), (115.8, None, None), (95.9, None, None), (56.7, None, None)] | 12 | 12 | 11 |
10.1021_acscatal.7b01855 | O(c1ccc2ccc(-c3ccccc3)cc2c1B(O)O)COC | 7 | 7 | [0.59650509 0.09394532 0.70696898 0.13691407] | [0.14857395 0.16738283 0.6903994 0.18261721] | 1H NMR | 400 MHz | CDCl3 | 8.96 (s, 1 H), 7.92 (d, J = 9.2 Hz, 1 H), 7.86 (d, J = 8.8 Hz, 1 H), 7.75 (d, J = 7.2 Hz, 2 H), 7.68 (d, J = 8.4 Hz, 1 H), 7.48 (t, J = 7.6 Hz, 2 H), 7.43-7.30 (m, 2 H), 6.14 (m, 2 H), 5.36 (s, 2 H), 3.54 (s, 3 H) | null | [('s', [], '1H', 8.96, 8.96), ('d', ['9.2Hz'], '1H', 7.92, 7.92), ('d', ['8.8Hz'], '1H', 7.86, 7.86), ('d', ['7.2Hz'], '2H', 7.75, 7.75), ('d', ['8.4Hz'], '1H', 7.68, 7.68), ('t', ['7.6Hz'], '2H', 7.48, 7.48), ('m', [], '2H', 7.43, 7.3), ('m', [], '2H', 6.14, 6.14), ('s', [], '2H', 5.36, 5.36), ('s', [], '3H', 3.54, 3.... | 17 | 11 | 17 |
10.1021_acscatal.7b01855 | O(c1ccc2ccc(-c3ccccc3)cc2c1B(O)O)COC | 7 | 7 | [0.59650509 0.09394532 0.70696898 0.13691407] | [0.14857395 0.16738283 0.6903994 0.18261721] | 13C NMR | 100 MHz | CDCl3 | 160.9, 141.5, 139.6, 137.6, 132.7, 129.3, 128.8, 128.7, 127.5, 127.3, 126.3, 124.0, 115.8, 95.9, 56.7 | null | [(160.9, None, None), (141.5, None, None), (139.6, None, None), (137.6, None, None), (132.7, None, None), (129.3, None, None), (128.8, None, None), (128.7, None, None), (127.5, None, None), (127.3, None, None), (126.3, None, None), (124.0, None, None), (115.8, None, None), (95.9, None, None), (56.7, None, None)] | 18 | 16 | 15 |
10.1021_acscatal.7b01855 | O(c1ccc2cc(C)ccc2c1B(O)O)COC | 7 | 7 | [0.59098189 0.37578128 0.70696898 0.41640626] | [0.1481597 0.43671876 0.68598083 0.45234376] | 1H NMR | 400 MHz | CDCl3 | 8.57 (d, J = 8.8 Hz, 1 H), 7.81 (d, J = 8.8 Hz, 1 H), 7.56 (s, 1 H), 7.34 (d, J = 8.8 Hz, 2 H), 5.97 (s, 2 H), 5.33 (s, 2 H), 3.52 (s, 3 H), 2.48 (s, 3 H) | null | [('d', ['8.8Hz'], '1H', 8.57, 8.57), ('d', ['8.8Hz'], '1H', 7.81, 7.81), ('s', [], '1H', 7.56, 7.56), ('d', ['8.8Hz'], '2H', 7.34, 7.34), ('s', [], '2H', 5.97, 5.97), ('s', [], '2H', 5.33, 5.33), ('s', [], '3H', 3.52, 3.52), ('s', [], '3H', 2.48, 2.48)] | 15 | 9 | 15 |
10.1021_acscatal.7b01855 | O(c1ccc2cc(C)ccc2c1B(O)O)COC | 7 | 7 | [0.59098189 0.37578128 0.70696898 0.41640626] | [0.1481597 0.43671876 0.68598083 0.45234376] | 13C NMR | 100 MHz | CDCl3 | 160.0, 135.5, 133.8, 132.3, 130.3, 129.3, 127.9, 127.2, 115.9, 96.0, 56.7, 21.3 | null | [(160.0, None, None), (135.5, None, None), (133.8, None, None), (132.3, None, None), (130.3, None, None), (129.3, None, None), (127.9, None, None), (127.2, None, None), (115.9, None, None), (96.0, None, None), (56.7, None, None), (21.3, None, None)] | 13 | 13 | 12 |
10.1021_acscatal.7b01855 | O(c1ccc2cc(-c3ccccc3)ccc2c1B(O)O)COC | 7 | 7 | [0.59263881 0.62187503 0.70752127 0.66171881] | [0.14691699 0.70703132 0.84946742 0.91015632] | 1H NMR | 400 MHz | CDCl3 | 8.77 (d, J = 8.8 Hz, 1 H), 8.00 (d, J = 1.6 Hz, 1 H), 7.97 (d, J = 9.2 Hz, 1 H), 7.79 (dd, J = 9.2, 2.0 Hz, 1 H), 7.72 (d, J = 7.2 Hz, 2 H), 7.48 (t, J = 7.2 Hz, 2 H), 7.42 (d, J = 9.2 Hz, 1 H), 7.37 (t, J = 7.2 Hz, 1 H), 5.98 (s, 2 H), 5.37 (s, 2 H), 3.54 (s, 3 H) | null | [('d', ['8.8Hz'], '1H', 8.77, 8.77), ('d', ['1.6Hz'], '1H', 8.0, 8.0), ('d', ['9.2Hz'], '1H', 7.97, 7.97), ('dd', ['9.2Hz', '2.0Hz'], '1H', 7.79, 7.79), ('d', ['7.2Hz'], '2H', 7.72, 7.72), ('t', ['7.2Hz'], '2H', 7.48, 7.48), ('d', ['9.2Hz'], '1H', 7.42, 7.42), ('t', ['7.2Hz'], '1H', 7.37, 7.37), ('s', [], '2H', 5.98, 5... | 17 | 11 | 17 |
10.1021_acscatal.7b01855 | O(c1ccc2cc(-c3ccccc3)ccc2c1B(O)O)COC | 7 | 7 | [0.59263881 0.62187503 0.70752127 0.66171881] | [0.14691699 0.70703132 0.84946742 0.91015632] | 13C NMR | 100 MHz | CDCl3 | 160.7, 140.8, 136.9, 136.6, 133.3, 130.4, 128.8, 128.7, 127.23, 127.20, 126.6, 125.9, 116.2, 95.9, 56.8 | null | [(160.7, None, None), (140.8, None, None), (136.9, None, None), (136.6, None, None), (133.3, None, None), (130.4, None, None), (128.8, None, None), (128.7, None, None), (127.23, None, None), (127.2, None, None), (126.6, None, None), (125.9, None, None), (116.2, None, None), (95.9, None, None), (56.8, None, None)] | 18 | 16 | 15 |
10.1021_acscatal.7b01855 | C(c1ccc(-c2ccc3c(B(O)O)c(OCOC)ccc3c2)cc1)(F)(F)F | 8 | 8 | [0.59650509 0.09467774 0.76882876 0.16035157] | [0.14802163 0.18632814 0.68045764 0.20117189] | 1H NMR | 400 MHz | CDCl3 | 8.84 (d, J = 9.2 Hz, 1 H), 8.01 (s, 1 H), 7.99 (d, J = 9.2 Hz, 1 H), 7.87-7.68 (m, 5 H), 7.45 (d, J = 9.2 Hz, 1 H), 6.02 (s, 2 H), 5.38 (s, 2 H), 3.55 (s, 3 H) | null | [('d', ['9.2Hz'], '1H', 8.84, 8.84), ('s', [], '1H', 8.01, 8.01), ('d', ['9.2Hz'], '1H', 7.99, 7.99), ('m', [], '5H', 7.87, 7.68), ('d', ['9.2Hz'], '1H', 7.45, 7.45), ('s', [], '2H', 6.02, 6.02), ('s', [], '2H', 5.38, 5.38), ('s', [], '3H', 3.55, 3.55)] | 16 | 10 | 16 |
10.1021_acscatal.7b01855 | COCOc1c(-c2c3c(ccc(F)c3)[nH]c2)c2c(cccc2)cc1 | 13 | 13 | [0.6064468 0.46875004 0.71470144 0.52500002] | [0.14802163 0.54765628 0.85167668 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 8.39 (bs, 1 H), 7.89 (t, J = 9.2 Hz, 2 H), 7.72 (d, J = 8.4 Hz, 1 H), 7.56 (d, J = 8.8 Hz, 1 H), 7.44-7.31 (m, 4 H), 6.99 (t, J = 8.8 Hz, 1 H), 6.95 (t, J = 9.6 Hz, 1 H), 5.11 (d, J = 6.8 Hz, 1 H), 5.08 (d, J = 6.8 Hz, 1 H), 3.32 (s, 3 H) | null | [('brs', [], '1H', 8.39, 8.39), ('t', ['9.2Hz'], '2H', 7.89, 7.89), ('d', ['8.4Hz'], '1H', 7.72, 7.72), ('d', ['8.8Hz'], '1H', 7.56, 7.56), ('m', [], '4H', 7.44, 7.31), ('t', ['8.8Hz'], '1H', 6.99, 6.99), ('t', ['9.6Hz'], '1H', 6.95, 6.95), ('d', ['6.8Hz'], '1H', 5.11, 5.11), ('d', ['6.8Hz'], '1H', 5.08, 5.08), ('s', [... | 16 | 13 | 16 |
10.1021_acscatal.7b01855 | COCOc1c(-c2c3c(ccc(F)c3)[nH]c2)c2c(cccc2)cc1 | 13 | 13 | [0.6064468 0.46875004 0.71470144 0.52500002] | [0.14802163 0.54765628 0.85167668 0.89531253] | 13C NMR | 100 MHz | CDCl3 | 158.0 (d, J = 233.3 Hz), 152.9, 134.3, 132.4, 130.0, 129.0, 128.67 (d, J = 9.8 Hz), 127.9, 126.25, 126.19, 125.8, 124.1, 119.1, 117.4, 111.7 (d, J = 9.6 Hz), 111.1 (d, J = 8.8 Hz), 110.4 (d, J = 26.3 Hz), 105.3 (d, J = 23.5 Hz), 95.6, 56.1 | null | [(158.0, 'd', 233.3), (152.9, None, None), (134.3, None, None), (132.4, None, None), (130.0, None, None), (129.0, None, None), (128.67, 'd', 9.8), (127.9, None, None), (126.25, None, None), (126.19, None, None), (125.8, None, None), (124.1, None, None), (119.1, None, None), (117.4, None, None), (111.7, 'd', 9.6), (111.... | 20 | 20 | 20 |
10.1021_acscatal.7b01855 | COCOc1c(-c2c3c(ccc(F)c3)[nH]c2)c2c(cccc2)cc1 | 13 | 13 | [0.6064468 0.46875004 0.71470144 0.52500002] | [0.14802163 0.54765628 0.85167668 0.89531253] | 19F NMR | 376 MHz | CDCl3 | -124.4 | null | [(-124.4, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.7b01855 | C(c1ccc2[nH]cc(-c3c(OCOC)ccc4ccccc34)c2c1)(OC)=O | 14 | 14 | [0.60478988 0.70390628 0.73845118 0.76093754] | [0.14912627 0.78359376 0.84891508 0.89296876] | 1H NMR | 400 MHz | CDCl3 | 8.59 (bs, 1 H), 8.05 (s, 1 H), 7.96 (d, J = 8.8 Hz, 1 H), 7.91 (d, J = 9.2 Hz, 1 H), 7.87 (d, J = 8.0 Hz, 1 H), 7.67 (d, J = 8.4 Hz, 1 H), 7.56 (d, J = 9.2 Hz, 1 H), 7.50 (d, J = 8.4 Hz, 1 H), 7.41-7.35 (m, 2 H), 7.32 (t, J = 8.0 Hz, 1 H), 5.11 (s, J = 6.8 Hz, 1 H), 5.07 (d, J = 6.8 Hz, 1 H), 3.82 (s, 3 H), 3.31 (s, 3 ... | null | [('brs', [], '1H', 8.59, 8.59), ('s', [], '1H', 8.05, 8.05), ('d', ['8.8Hz'], '1H', 7.96, 7.96), ('d', ['9.2Hz'], '1H', 7.91, 7.91), ('d', ['8.0Hz'], '1H', 7.87, 7.87), ('d', ['8.4Hz'], '1H', 7.67, 7.67), ('d', ['9.2Hz'], '1H', 7.56, 7.56), ('d', ['8.4Hz'], '1H', 7.5, 7.5), ('m', [], '2H', 7.41, 7.35), ('t', ['8.0Hz'],... | 19 | 14 | 19 |
10.1021_acscatal.7b01855 | C(c1ccc2[nH]cc(-c3c(OCOC)ccc4ccccc34)c2c1)(OC)=O | 14 | 14 | [0.60478988 0.70390628 0.73845118 0.76093754] | [0.14912627 0.78359376 0.84891508 0.89296876] | 13C NMR | 100 MHz | CDCl3 | 168.1, 153.0, 138.5, 134.5, 129.9, 129.2 127.9, 126.3, 125.7, 125.6, 124.1, 123.53, 123.47, 122.0, 118.6, 117.1, 112.6, 110.9, 95.4, 56.1, 51.7 | null | [(168.1, None, None), (129.2, None, None), (153.0, None, None), (138.5, None, None), (134.5, None, None), (129.9, None, None), (127.9, None, None), (126.3, None, None), (125.7, None, None), (125.6, None, None), (124.1, None, None), (123.53, None, None), (123.47, None, None), (122.0, None, None), (118.6, None, None), (1... | 22 | 22 | 21 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c[nH]c2c(C)cccc12)COC | 18 | 18 | [0.61528393 0.20898439 0.71470144 0.2886719 ] | [0.14802163 0.30566406 0.84836274 0.53359376] | 1H NMR | 400 MHz | CDCl3 | 8.32 (bs, 1 H), 7.87 (t, J = 8.8 Hz, 2 H), 7.73 (d, J = 8.4 Hz, 1 H), 7.55 (d, J = 9.2 Hz, 1 H), 7.41-7.28 (m, 3 H), 7.14 (d, J = 7.6 Hz, 1 H), 7.06 (d, J = 6.8 Hz, 1 H), 7.00 (t, J = 7.2 Hz, 1 H), 5.08 (d, J = 6.8 Hz, 1 H), 5.06 (d, J = 6.8 Hz, 1 H), 3.32 (s, 3 H), 2.60 (s, 3 H) | null | [('brs', [], '1H', 8.32, 8.32), ('t', ['8.8Hz'], '2H', 7.87, 7.87), ('d', ['8.4Hz'], '1H', 7.73, 7.73), ('d', ['9.2Hz'], '1H', 7.55, 7.55), ('m', [], '3H', 7.41, 7.28), ('d', ['7.6Hz'], '1H', 7.14, 7.14), ('d', ['6.8Hz'], '1H', 7.06, 7.06), ('t', ['7.2Hz'], '1H', 7.0, 7.0), ('d', ['6.8Hz'], '1H', 5.08, 5.08), ('d', ['6... | 19 | 14 | 19 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c[nH]c2c(C)cccc12)COC | 18 | 18 | [0.61528393 0.20898439 0.71470144 0.2886719 ] | [0.14802163 0.30566406 0.84836274 0.53359376] | 13C NMR | 100 MHz | CDCl3 | 152.9, 135.5, 134.5, 130.0, 128.7, 127.8, 126.2, 126.0, 124.2, 124.0, 122.5, 120.2, 120.0, 119.9, 118.3, 117.6, 111.4, 95.6, 56.0, 16.6 | null | [(152.9, None, None), (135.5, None, None), (134.5, None, None), (130.0, None, None), (128.7, None, None), (127.8, None, None), (126.2, None, None), (126.0, None, None), (124.2, None, None), (124.0, None, None), (122.5, None, None), (120.2, None, None), (120.0, None, None), (119.9, None, None), (118.3, None, None), (117... | 21 | 21 | 20 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1cn(Cc2ccccc2Br)c2ccccc12)C | 19 | 19 | [0.58877259 0.61562501 0.6903994 0.68125006] | [0.14802163 0.70820317 0.64013831 0.72304689] | 1H NMR | 400 MHz | CDCl3 | 7.88 (d, J = 9.2 Hz, 1 H), 7.83 (d, J = 7.2 Hz, 1 H), 7.78 (d, J = 7.6 Hz, 1 H), 7.61 (d, J = 7.6 Hz, 1 H), 7.40 (d, J = 8.8 Hz, 1 H), 7.36-7.12 (m, 8 H), 7.07 (t, J = 7.2 Hz, 1 H), 6.77 (d, J = 7.2 Hz, 1 H), 5.52 (d, J = 17.6 Hz, 1 H), 5.47 (d, J = 17.6 Hz, 1 H), 3.82 (s, 3 H) | null | [('d', ['9.2Hz'], '1H', 7.88, 7.88), ('d', ['7.2Hz'], '1H', 7.83, 7.83), ('d', ['7.6Hz'], '1H', 7.78, 7.78), ('d', ['7.6Hz'], '1H', 7.61, 7.61), ('d', ['8.8Hz'], '1H', 7.4, 7.4), ('m', [], '8H', 7.36, 7.12), ('t', ['7.2Hz'], '1H', 7.07, 7.07), ('d', ['7.2Hz'], '1H', 6.77, 6.77), ('d', ['17.6Hz'], '1H', 5.52, 5.52), ('d... | 20 | 17 | 20 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1cn(Cc2ccccc2Br)c2ccccc12)C | 19 | 19 | [0.58877259 0.61562501 0.6903994 0.68125006] | [0.14802163 0.70820317 0.64013831 0.72304689] | 13C NMR | 100 MHz | CDCl3 | 155.1, 136.8, 136.4, 134.3, 132.8, 129.2, 129.1, 128.94, 128.85, 128.8, 128.2, 127.9, 126.1, 125.9, 123.4, 122.3, 121.9, 120.9, 119.6, 117.8, 114.0, 110.2, 109.7, 56.8, 50.3 | null | [(155.1, None, None), (136.8, None, None), (136.4, None, None), (134.3, None, None), (132.8, None, None), (129.2, None, None), (129.1, None, None), (128.94, None, None), (128.85, None, None), (128.8, None, None), (128.2, None, None), (127.9, None, None), (126.1, None, None), (125.9, None, None), (123.4, None, None), (1... | 26 | 26 | 25 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1cn(Cc2ccccc2Br)c2ccccc12)COC | 20 | 20 | [0.59429578 0.14101563 0.70255042 0.20625001] | [0.1474693 0.23359376 0.64179528 0.24882814] | 1H NMR | 400 MHz | CDCl3 | 7.90-7.83 (m, 2 H), 7.79 (d, J = 8.4 Hz, 1 H), 7.63 (dd, J = 7.6, 1.6 Hz, 1 H), 7.53 (d, J = 8.8 Hz, 1 H), 7.41-7.29 (m, 4 H), 7.27 (s, 1 H), 7.25-7.14 (m, 3 H), 7.08 (t, J = 6.8 Hz, 1 H), 6.79 (dd, J = 7.6, 2.0 Hz, 1 H), 5.52 (s, 2 H), 5.07 (s, 2 H), 3.30 (s, 3 H) | null | [('m', [], '2H', 7.9, 7.83), ('d', ['8.4Hz'], '1H', 7.79, 7.79), ('dd', ['7.6Hz', '1.6Hz'], '1H', 7.63, 7.63), ('d', ['8.8Hz'], '1H', 7.53, 7.53), ('m', [], '4H', 7.41, 7.29), ('s', [], '1H', 7.27, 7.27), ('m', [], '3H', 7.25, 7.14), ('t', ['6.8Hz'], '1H', 7.08, 7.08), ('dd', ['7.6Hz', '2.0Hz'], '1H', 6.79, 6.79), ('s'... | 22 | 18 | 22 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1cn(Cc2ccccc2Br)c2ccccc12)COC | 20 | 20 | [0.59429578 0.14101563 0.70255042 0.20625001] | [0.1474693 0.23359376 0.64179528 0.24882814] | 13C NMR | 100 MHz | CDCl3 | 152.9, 136.7, 136.4, 134.4, 132.8, 130.0, 129.1, 128.9, 128.78, 128.75, 128.2, 127.9, 127.8, 126.1, 126.0, 124.0, 122.4, 121.9, 120.9, 119.74, 119.71, 117.66, 110.3, 109.7, 95.7, 56.1, 50.3 | null | [(152.9, None, None), (136.7, None, None), (136.4, None, None), (134.4, None, None), (132.8, None, None), (130.0, None, None), (129.1, None, None), (128.9, None, None), (128.78, None, None), (128.75, None, None), (128.2, None, None), (127.9, None, None), (127.8, None, None), (126.1, None, None), (126.0, None, None), (1... | 27 | 27 | 27 |
10.1021_acscatal.7b01855 | COCOc1c(-c2c3c(cccc3)n(Cc3c(I)cccc3)c2)c2c(cccc2)cc1 | 20 | 20 | [0.59429578 0.4949219 0.70255042 0.56132815] | [0.14802163 0.61093756 0.85057205 0.83750006] | 1H NMR | 400 MHz | CDCl3 | 7.91 (d, J = 8.0 Hz, 1 H), 7.89-7.83 (m, 2 H), 7.79 (d, J = 8.4 Hz, 1 H), 7.53 (d, J = 9.2 Hz, 1 H), 7.42-7.29 (m, 4 H), 7.26-7.21 (m, 3 H), 7.09 (t, J = 7.2 Hz, 1 H), 7.00 (t, J = 7.6 Hz, 1 H), 6.74 (d, J = 7.6 Hz, 1 H), 5.44 (s, 2 H), 5.09 (d, J = 6.8 Hz, 1 H), 5.06 (d, J = 6.8 Hz, 1 H), 3.31 (s, 3 H) | null | [('d', ['8.0Hz'], '1H', 7.91, 7.91), ('m', [], '2H', 7.89, 7.83), ('d', ['8.4Hz'], '1H', 7.79, 7.79), ('d', ['9.2Hz'], '1H', 7.53, 7.53), ('m', [], '4H', 7.42, 7.29), ('m', [], '3H', 7.26, 7.21), ('t', ['7.2Hz'], '1H', 7.09, 7.09), ('t', ['7.6Hz'], '1H', 7.0, 7.0), ('d', ['7.6Hz'], '1H', 6.74, 6.74), ('s', [], '2H', 5.... | 22 | 18 | 22 |
10.1021_acscatal.7b01855 | COCOc1c(-c2c3c(cccc3)n(Cc3c(I)cccc3)c2)c2c(cccc2)cc1 | 20 | 20 | [0.59429578 0.4949219 0.70255042 0.56132815] | [0.14802163 0.61093756 0.85057205 0.83750006] | 13C NMR | 100 MHz | CDCl3 | 152.9, 139.5, 136.4, 134.4, 130.0, 129.3, 128.9, 128.8, 128.7, 128.6, 127.9, 127.8, 126.2, 126.0, 124.0, 121.9, 120.9, 119.7 117.7, 110.3, 109.8, 97.3, 95.7, 56.1, 55.2 | null | [(152.9, None, None), (119.7, None, None), (139.5, None, None), (136.4, None, None), (134.4, None, None), (130.0, None, None), (129.3, None, None), (128.9, None, None), (128.8, None, None), (128.7, None, None), (128.6, None, None), (127.9, None, None), (127.8, None, None), (126.2, None, None), (126.0, None, None), (124... | 27 | 27 | 25 |
10.1021_acscatal.7b01855 | COCOc1ccc2ccc(-c3ccccc3)cc2c1-c1cn(Cc2ccccc2I)c2ccccc12 | 21 | 21 | [0.60423754 0.09326173 0.73237565 0.15966797] | [0.14802163 0.21015626 0.85167668 0.45976565] | 1H NMR | 400 MHz | CDCl3 | 8.04 (s, 1 H), 7.95-7.86 (m, 3 H), 7.64 (d, J = 8.4 Hz, 1 H), 7.55 (d, J = 8.8 Hz, 1 H), 7.50 (d, J = 7.6 Hz, 2 H), 7.42-7.32 (m, 4 H), 7.29 (d, J = 7.2 Hz, 1 H), 7.26-7.15 (m, 3 H), 7.11 (t, J = 7.6 Hz, 1 H), 7.00 (t, J = 7.6 Hz, 1 H), 6.73 (d, J = 7.6 Hz, 1 H), 5.47 (d, J = 16.2 Hz, 1 H), 5.40 (d, J = 16.2 Hz, 1 H), ... | null | [('s', [], '1H', 8.04, 8.04), ('m', [], '3H', 7.95, 7.86), ('d', ['8.4Hz'], '1H', 7.64, 7.64), ('d', ['8.8Hz'], '1H', 7.55, 7.55), ('d', ['7.6Hz'], '2H', 7.5, 7.5), ('m', [], '4H', 7.42, 7.32), ('d', ['7.2Hz'], '1H', 7.29, 7.29), ('m', [], '3H', 7.26, 7.15), ('t', ['7.6Hz'], '1H', 7.11, 7.11), ('t', ['7.6Hz'], '1H', 7.... | 26 | 20 | 26 |
10.1021_acscatal.7b01855 | COCOc1ccc2ccc(-c3ccccc3)cc2c1-c1cn(Cc2ccccc2I)c2ccccc12 | 21 | 21 | [0.60423754 0.09326173 0.73237565 0.15966797] | [0.14802163 0.21015626 0.85167668 0.45976565] | 13C NMR | 100 MHz | CDCl3 | 153.3, 141.4, 139.6, 139.5, 138.6, 136.4, 134.7, 129.3, 129.2, 128.9, 128.8, 128.6, 128.5, 128.44, 128.42, 127.7, 127.4, 127.1, 124.1, 123.7, 122.0 120.9, 119.9, 119.8, 117.5, 110.5, 109.7, 97.3, 95.6, 56.1, 55.2 | null | [(153.3, None, None), (122.0, None, None), (141.4, None, None), (139.6, None, None), (139.5, None, None), (138.6, None, None), (136.4, None, None), (134.7, None, None), (129.3, None, None), (129.2, None, None), (128.9, None, None), (128.8, None, None), (128.6, None, None), (128.5, None, None), (128.44, None, None), (12... | 33 | 31 | 31 |
10.1021_acscatal.7b01855 | O(c1ccc2cc(C)ccc2c1-c1cn(Cc2ccccc2I)c2ccccc12)COC | 21 | 21 | [0.58104013 0.46796879 0.71359681 0.54140626] | [0.1495405 0.56484376 0.64676613 0.57890628] | 1H NMR | 400 MHz | CDCl3 | 7.91 (d, J = 7.6 Hz, 1 H), 7.78 (d, J = 8.8 Hz, 1 H), 7.68 (d, J = 8.8 Hz, 1 H), 7.62 (s, 1 H), 7.48 (d, J = 8.8 Hz, 1 H), 7.38-7.28 (m, 2 H), 7.27-7.21 (m, 3 H), 7.17 (d, J = 8.8 Hz, 1 H), 7.08 (t, J = 7.2 Hz, 1 H), 7.00 (t, J = 7.2 Hz, 1 H), 6.73 (d, J = 7.6 Hz, 1 H), 5.43 (s, 2 H), 5.05 (s, 2 H), 3.30 (s, 3 H), 2.48... | null | [('d', ['7.6Hz'], '1H', 7.91, 7.91), ('d', ['8.8Hz'], '1H', 7.78, 7.78), ('d', ['8.8Hz'], '1H', 7.68, 7.68), ('s', [], '1H', 7.62, 7.62), ('d', ['8.8Hz'], '1H', 7.48, 7.48), ('m', [], '2H', 7.38, 7.28), ('m', [], '3H', 7.27, 7.21), ('d', ['8.8Hz'], '1H', 7.17, 7.17), ('t', ['7.2Hz'], '1H', 7.08, 7.08), ('t', ['7.2Hz'],... | 24 | 18 | 24 |
10.1021_acscatal.7b01855 | COCOc1c(-c2c3c(ccc(Cl)c3)n(Cc3c(I)cccc3)c2)c2c(cccc2)cc1 | 22 | 22 | [0.58711562 0.78125007 0.71414915 0.84531256] | [0.1502309 0.87265631 0.85167668 0.91171881] | 1H NMR | 400 MHz | CDCl3 | 7.95-7.83 (m, 3 H), 7.73 (d, J = 8.0 Hz, 1 H), 7.52 (d, J = 8.8 Hz, 1 H), 7.41-7.31 (m, 2 H), 7.29-7.21 (m, 4 H), 7.17 (d, J = 8.8 Hz, 1 H), 7.00 (t, J = 7.2 Hz, 1 H), 6.71 (d, J = 7.2 Hz, 1 H), 5.40 (s, 2 H), 5.10 (d, J = 6.8 Hz, 1 H), 5.08 (d, J = 6.8 Hz, 1 H), 3.32 (s, 3 H) | null | [('m', [], '3H', 7.95, 7.83), ('d', ['8.0Hz'], '1H', 7.73, 7.73), ('d', ['8.8Hz'], '1H', 7.52, 7.52), ('m', [], '2H', 7.41, 7.31), ('m', [], '4H', 7.29, 7.21), ('d', ['8.8Hz'], '1H', 7.17, 7.17), ('t', ['7.2Hz'], '1H', 7.0, 7.0), ('d', ['7.2Hz'], '1H', 6.71, 6.71), ('s', [], '2H', 5.4, 5.4), ('d', ['6.8Hz'], '1H', 5.1,... | 21 | 17 | 21 |
10.1021_acscatal.7b01855 | COCOc1c(-c2c3c(ccc(Cl)c3)n(Cc3c(I)cccc3)c2)c2c(cccc2)cc1 | 22 | 22 | [0.58711562 0.78125007 0.71414915 0.84531256] | [0.1502309 0.87265631 0.85167668 0.91171881] | 13C NMR | 100 MHz | CDCl3 | 152.9, 139.6, 139.1, 134.8, 134.2, 129.9, 129.8, 129.5, 129.1, 128.7, 128.0, 127.7, 126.3, 125.74, 125.67, 124.1, 122.3, 120.3, 118.6, 117.2, 110.9, 110.1, 97.4, 95.5, 56.2, 55.4 | null | [(152.9, None, None), (139.6, None, None), (139.1, None, None), (134.8, None, None), (134.2, None, None), (129.9, None, None), (129.8, None, None), (129.5, None, None), (129.1, None, None), (128.7, None, None), (128.0, None, None), (127.7, None, None), (126.3, None, None), (125.74, None, None), (125.67, None, None), (1... | 27 | 27 | 26 |
10.1021_acscatal.7b01855 | COCOc1c(-c2c3c(ccc(F)c3)n(Cc3c(I)cccc3)c2)c2c(cccc2)cc1 | 23 | 23 | [0.59816201 0.28359376 0.72077697 0.34960941] | [0.14802163 0.40000002 0.84946742 0.62812504] | 1H NMR | 400 MHz | CDCl3 | 7.95-7.82 (m, 3 H), 7.76 (d, J = 7.6 Hz, 1 H), 7.53 (d, J = 9.2 Hz, 1 H), 7.40-7.33 (m, 2 H), 7.26-7.19 (m, 3 H), 7.05-6.92 (m, 3 H), 6.73 (d, J = 7.2 Hz, 1 H), 5.41 (s, 2 H), 5.09 (s, 2 H), 3.32 (s, 3 H) | null | [('m', [], '3H', 7.95, 7.82), ('d', ['7.6Hz'], '1H', 7.76, 7.76), ('d', ['9.2Hz'], '1H', 7.53, 7.53), ('m', [], '2H', 7.4, 7.33), ('m', [], '3H', 7.26, 7.19), ('m', [], '3H', 7.05, 6.92), ('d', ['7.2Hz'], '1H', 6.73, 6.73), ('s', [], '2H', 5.41, 5.41), ('s', [], '2H', 5.09, 5.09), ('s', [], '3H', 3.32, 3.32)] | 21 | 17 | 21 |
10.1021_acscatal.7b01855 | COCOc1c(-c2c3c(ccc(F)c3)n(Cc3c(I)cccc3)c2)c2c(cccc2)cc1 | 23 | 23 | [0.59816201 0.28359376 0.72077697 0.34960941] | [0.14802163 0.40000002 0.84946742 0.62812504] | 13C NMR | 100 MHz | CDCl3 | 158.1 (d, J = 233.7 Hz), 152.8, 139.6, 139.2, 134.2, 132.9, 130.2, 130.0, 129.5, 129.3 (d, J = 10 Hz), 129.0, 128.7, 128.0, 127.7, 126.2, 125.8, 124.1, 119.0, 117.4, 110.5 (d, J = 3.5 Hz), 110.358 (d, J = 13.2 Hz), 110.357 (d, J = 4.7 Hz), 105.7 (d, J = 23.5 Hz), 97.4, 95.6, 56.1, 55.5 | null | [(158.1, 'd', 233.7), (152.8, None, None), (139.6, None, None), (139.2, None, None), (134.2, None, None), (132.9, None, None), (130.2, None, None), (130.0, None, None), (129.5, None, None), (129.3, 'd', 10.0), (129.0, None, None), (128.7, None, None), (128.0, None, None), (127.7, None, None), (126.2, None, None), (125.... | 27 | 27 | 27 |
10.1021_acscatal.7b01855 | COCOc1c(-c2c3c(ccc(F)c3)n(Cc3c(I)cccc3)c2)c2c(cccc2)cc1 | 23 | 23 | [0.59816201 0.28359376 0.72077697 0.34960941] | [0.14802163 0.40000002 0.84946742 0.62812504] | 19F NMR | 376 MHz | CDCl3 | -124.4 | null | [(-124.4, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.7b01855 | C(=O)(OC)C1C=C2C(=CN(CC3C(I)=CC=CC=3)C2=CC=1)C1C2C(=CC=CC=2)C=CC=1OCOC | 24 | 24 | [0.58877259 0.16523438 0.73900352 0.23183595] | [0.14843587 0.2574219 0.63792905 0.27265626] | 1H NMR | 400 MHz | CDCl3 | 8.08 (s, 1 H), 7.97-7.84 (m, 4 H), 7.72 (d, J = 8.4 Hz, 1 H), 7.55 (d, J = 9.2 Hz, 1 H), 7.40-7.31 (m, 3 H), 7.28-7.22 (m, 2 H), 7.02 (t, J = 7.6 Hz, 1 H), 6.75 (d, J = 8.0 Hz, 1 H), 5.45 (s, 2 H), 5.11 (d, J = 6.8 Hz, 1 H), 5.09 (d, J = 6.8 Hz, 1 H), 3.82 (s, 3 H), 3.32 (s, 3 H) | null | [('s', [], '1H', 8.08, 8.08), ('m', [], '4H', 7.97, 7.84), ('d', ['8.4Hz'], '1H', 7.72, 7.72), ('d', ['9.2Hz'], '1H', 7.55, 7.55), ('m', [], '3H', 7.4, 7.31), ('m', [], '2H', 7.28, 7.22), ('t', ['7.6Hz'], '1H', 7.02, 7.02), ('d', ['8.0Hz'], '1H', 6.75, 6.75), ('s', [], '2H', 5.45, 5.45), ('d', ['6.8Hz'], '1H', 5.11, 5.... | 24 | 18 | 24 |
10.1021_acscatal.7b01855 | C(=O)(OC)C1C=C2C(=CN(CC3C(I)=CC=CC=3)C2=CC=1)C1C2C(=CC=CC=2)C=CC=1OCOC | 24 | 24 | [0.58877259 0.16523438 0.73900352 0.23183595] | [0.14843587 0.2574219 0.63792905 0.27265626] | 13C NMR | 100 MHz | CDCl3 | 168.0, 152.9, 139.7, 138.90, 138.88, 134.4, 129.9, 129.7, 129.6, 129.2, 128.7, 128.6, 127.9, 127.8, 126.3, 125.6, 124.0, 123.8, 123.4, 122.0, 118.4, 117.1, 112.2, 109.5, 97.5, 95.4, 56.1, 55.3, 51.7 | null | [(168.0, None, None), (152.9, None, None), (139.7, None, None), (138.9, None, None), (138.88, None, None), (134.4, None, None), (129.9, None, None), (129.7, None, None), (129.6, None, None), (129.2, None, None), (128.7, None, None), (128.6, None, None), (127.9, None, None), (127.8, None, None), (126.3, None, None), (12... | 29 | 29 | 29 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1cn(Cc2ccccc2I)c2ccc(OC)cc12)COC | 24 | 24 | [0.59429578 0.51875004 0.73127102 0.58593754] | [0.14857395 0.63437506 0.84946742 0.83984382] | 1H NMR | 400 MHz | CDCl3 | 7.92-7.83 (m, 3 H), 7.80 (d, J = 8.0 Hz, 1 H), 7.53 (d, J = 9.2 Hz, 1 H), 7.41-7.32 (m, 2 H), 7.25-7.19 (m, 3 H), 6.99 (t, J = 7.6 Hz, 1 H), 6.88 (dd, J = 8.8, 2.4 Hz, 1 H), 6.74-6.68 (m, 2 H), 5.39 (s, 2 H), 5.09 (s, 2 H), 3.68 (s, 3 H), 3.33 (s, 3 H) | null | [('m', [], '3H', 7.92, 7.83), ('d', ['8.0Hz'], '1H', 7.8, 7.8), ('d', ['9.2Hz'], '1H', 7.53, 7.53), ('m', [], '2H', 7.41, 7.32), ('m', [], '3H', 7.25, 7.19), ('t', ['7.6Hz'], '1H', 6.99, 6.99), ('dd', ['8.8Hz', '2.4Hz'], '1H', 6.88, 6.88), ('m', [], '2H', 6.74, 6.68), ('s', [], '2H', 5.39, 5.39), ('s', [], '2H', 5.09, ... | 24 | 18 | 24 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1cn(Cc2ccccc2I)c2ccc(OC)cc12)COC | 24 | 24 | [0.59429578 0.51875004 0.73127102 0.58593754] | [0.14857395 0.63437506 0.84946742 0.83984382] | 13C NMR | 100 MHz | CDCl3 | 154.3, 152.9, 139.6, 139.5, 134.3, 131.6, 130.1, 129.3, 129.2, 128.73, 128.68, 127.9, 127.8, 126.2, 126.1, 124.1, 119.9, 117.8, 112.4, 110.6, 109.9, 102.2, 97.2, 95.8, 56.1, 55.7, 55.4 | null | [(154.3, None, None), (152.9, None, None), (139.6, None, None), (139.5, None, None), (134.3, None, None), (131.6, None, None), (130.1, None, None), (129.3, None, None), (129.2, None, None), (128.73, None, None), (128.68, None, None), (127.9, None, None), (127.8, None, None), (126.2, None, None), (126.1, None, None), (1... | 28 | 28 | 27 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1cn(Cc2ccccc2I)c2ccc(C)cc12)COC | 25 | 25 | [0.59981898 0.08999024 0.73237565 0.16230469] | [0.14788355 0.18632814 0.63627208 0.20117189] | 1H NMR | 400 MHz | CDCl3 | 7.94-7.83 (m, 3 H), 7.79 (d, J = 8.4 Hz, 1 H), 7.53 (d, J = 9.2 Hz, 1 H), 7.38 (t, J = 6.8 Hz, 1 H), 7.33 (t, J = 8.0 Hz, 1 H), 7.25-7.21 (m, 2 H), 7.19 (s, 1 H), 7.09 (s, 1 H), 7.05 (d, J = 8.4 Hz, 1 H), 6.99 (t, J = 7.6 Hz, 1 H), 6.72 (d, J = 7.2 Hz, 1 H), 5.40 (s, 2 H), 5.07 (s, 2 H), 3.33 (s, 3 H), 2.35 (s, 3 H) | null | [('m', [], '3H', 7.94, 7.83), ('d', ['8.4Hz'], '1H', 7.79, 7.79), ('d', ['9.2Hz'], '1H', 7.53, 7.53), ('t', ['6.8Hz'], '1H', 7.38, 7.38), ('t', ['8.0Hz'], '1H', 7.33, 7.33), ('m', [], '2H', 7.25, 7.21), ('s', [], '1H', 7.19, 7.19), ('s', [], '1H', 7.09, 7.09), ('d', ['8.4Hz'], '1H', 7.05, 7.05), ('t', ['7.6Hz'], '1H', ... | 24 | 18 | 24 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1cn(Cc2ccccc2I)c2ccc(C)cc12)COC | 25 | 25 | [0.59981898 0.08999024 0.73237565 0.16230469] | [0.14788355 0.18632814 0.63627208 0.20117189] | 13C NMR | 100 MHz | CDCl3 | 152.9, 139.6, 139.4, 134.8, 134.5, 130.0, 129.3, 129.2, 129.0, 128.70, 128.67, 127.8, 127.7, 126.2, 126.0, 124.0, 123.6, 120.4, 120.0, 117.7, 109.8, 109.4, 97.2, 95.7, 56.1, 55.3, 21.4 | null | [(152.9, None, None), (139.6, None, None), (139.4, None, None), (134.8, None, None), (134.5, None, None), (130.0, None, None), (129.3, None, None), (129.2, None, None), (129.0, None, None), (128.7, None, None), (128.67, None, None), (127.8, None, None), (127.7, None, None), (126.2, None, None), (126.0, None, None), (12... | 28 | 28 | 27 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1cn(Cc2ccccc2I)c2cc(C)ccc12)COC | 25 | 25 | [0.60423754 0.77421878 0.72685246 0.84765632] | [0.15078323 0.87031254 0.84946742 0.90781256] | 1H NMR | 400 MHz | CDCl3 | 7.91 (d, J = 8.0 Hz, 1 H), 7.89-7.82 (m, 2 H), 7.80 (d, J = 8.4 Hz, 1 H), 7.52 (d, J = 8.8 Hz, 1 H), 7.38 (t, J = 7.2 Hz, 1 H), 7.33 (t, J = 6.8 Hz, 1 H), 7.24 (t, J = 7.6 Hz, 1 H), 7.19 (d, J = 8.0 Hz, 1 H), 7.16 (s, 1 H), 7.13 (s, 1 H), 7.00 (t, J = 7.6 Hz, 1 H), 6.93 (d, J = 8.0 Hz, 1 H), 6.71 (d, J = 7.6 Hz, 1 H), ... | null | [('d', ['8.0Hz'], '1H', 7.91, 7.91), ('m', [], '2H', 7.89, 7.82), ('d', ['8.4Hz'], '1H', 7.8, 7.8), ('d', ['8.8Hz'], '1H', 7.52, 7.52), ('t', ['7.2Hz'], '1H', 7.38, 7.38), ('t', ['6.8Hz'], '1H', 7.33, 7.33), ('t', ['7.6Hz'], '1H', 7.24, 7.24), ('d', ['8.0Hz'], '1H', 7.19, 7.19), ('s', [], '1H', 7.16, 7.16), ('s', [], '... | 24 | 18 | 24 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1cn(Cc2ccccc2I)c2cc(C)ccc12)COC | 25 | 25 | [0.60423754 0.77421878 0.72685246 0.84765632] | [0.15078323 0.87031254 0.84946742 0.90781256] | 13C NMR | 100 MHz | CDCl3 | 152.9, 139.6, 139.4, 136.7, 134.4, 131.8, 130.0, 129.3, 128.7, 128.0, 127.8, 127.7, 126.8, 126.2, 126.0, 124.0, 121.6, 120.5, 120.0, 117.8, 110.2, 109.6, 97.2, 95.7, 56.1, 55.1, 21.9 | null | [(152.9, None, None), (139.6, None, None), (139.4, None, None), (136.7, None, None), (134.4, None, None), (131.8, None, None), (130.0, None, None), (129.3, None, None), (128.7, None, None), (128.0, None, None), (127.8, None, None), (127.7, None, None), (126.8, None, None), (126.2, None, None), (126.0, None, None), (124... | 28 | 28 | 27 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1cn(Cc2ccccc2I)c2c(C)cccc12)COC | 26 | 26 | [0.6064468 0.30371096 0.71470144 0.37519532] | [0.14802163 0.42382816 0.85057205 0.65039062] | 1H NMR | 400 MHz | CDCl3 | 7.97-7.83 (m, 3 H), 7.78 (d, J = 8.0 Hz, 1 H), 7.55 (d, J = 9.2 Hz, 1 H), 7.41-7.31 (m, 2 H), 7.23 (t, J = 7.6 Hz, 1 H), 7.17 (s, 1 H), 7.15 (d, J = 7.2 Hz, 1 H), 7.06-6.90 (m, 3 H), 6.51 (d, J = 7.6 Hz, 1 H), 5.60 (s, 2 H), 5.11 (d, J = 6.8 Hz, 1 H), 5.09 (d, J = 7.2 Hz, 1 H), 3.35 (s, 3 H), 2.53 (s, 3 H) | null | [('m', [], '3H', 7.97, 7.83), ('d', ['8.0Hz'], '1H', 7.78, 7.78), ('d', ['9.2Hz'], '1H', 7.55, 7.55), ('m', [], '2H', 7.41, 7.31), ('t', ['7.6Hz'], '1H', 7.23, 7.23), ('s', [], '1H', 7.17, 7.17), ('d', ['7.2Hz'], '1H', 7.15, 7.15), ('m', [], '3H', 7.06, 6.9), ('d', ['7.6Hz'], '1H', 6.51, 6.51), ('s', [], '2H', 5.6, 5.6... | 24 | 18 | 24 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1cn(Cc2ccccc2I)c2c(C)cccc12)COC | 26 | 26 | [0.6064468 0.30371096 0.71470144 0.37519532] | [0.14802163 0.42382816 0.85057205 0.65039062] | 13C NMR | 100 MHz | CDCl3 | 152.9, 141.4, 139.3, 134.9, 134.4, 130.2, 130.03, 130.00, 129.1, 128.9, 128.8, 127.8, 127.0, 126.1, 126.0, 124.8, 124.0, 121.1, 120.0, 119.7, 119.0, 117.6, 110.5, 95.63, 95.59, 57.9, 56.1, 19.1 | null | [(152.9, None, None), (141.4, None, None), (139.3, None, None), (134.9, None, None), (134.4, None, None), (130.2, None, None), (130.03, None, None), (130.0, None, None), (129.1, None, None), (128.9, None, None), (128.8, None, None), (127.8, None, None), (127.0, None, None), (126.1, None, None), (126.0, None, None), (12... | 28 | 28 | 28 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1cn(Cc2cc(C)ccc2I)c2ccccc12)COC | 26 | 26 | [0.59871435 0.65703128 0.72022463 0.73750004] | [0.14857395 0.75390632 0.64179528 0.76953132] | 1H NMR | 400 MHz | CDCl3 | 7.86 (t, J = 8.0 Hz, 2 H), 7.78 (t, J = 8.8 Hz, 2 H), 7.53 (d, J = 8.8 Hz, 1 H), 7.42-7.29 (m, 4 H), 7.28-7.20 (m, 2 H), 7.09 (t, J = 7.6 Hz, 1 H), 6.83 (d, J = 8.0 Hz, 1 H), 6.61 (s, 1 H), 5.40 (s, 2 H), 5.09 (d, J = 6.8 Hz, 1 H), 5.06 (d, J = 6.8 Hz, 1 H), 3.31 (s, 3 H), 2.18 (s, 3 H) | null | [('t', ['8.0Hz'], '2H', 7.86, 7.86), ('t', ['8.8Hz'], '2H', 7.78, 7.78), ('d', ['8.8Hz'], '1H', 7.53, 7.53), ('m', [], '4H', 7.42, 7.29), ('m', [], '2H', 7.28, 7.2), ('t', ['7.6Hz'], '1H', 7.09, 7.09), ('d', ['8.0Hz'], '1H', 6.83, 6.83), ('s', [], '1H', 6.61, 6.61), ('s', [], '2H', 5.4, 5.4), ('d', ['6.8Hz'], '1H', 5.0... | 24 | 18 | 24 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1cn(Cc2cc(C)ccc2I)c2ccccc12)COC | 26 | 26 | [0.59871435 0.65703128 0.72022463 0.73750004] | [0.14857395 0.75390632 0.64179528 0.76953132] | 13C NMR | 100 MHz | CDCl3 | 152.9, 139.3, 139.2, 138.7, 136.4, 134.5, 130.4, 130.1, 128.9, 128.8, 128.6, 127.9, 126.1, 126.0, 124.0, 121.9, 120.8, 119.9, 119.7, 117.8, 110.3, 109.7, 95.7, 93.4, 56.1, 54.9, 21.1 | null | [(152.9, None, None), (139.3, None, None), (139.2, None, None), (138.7, None, None), (136.4, None, None), (134.5, None, None), (130.4, None, None), (130.1, None, None), (128.9, None, None), (128.8, None, None), (128.6, None, None), (127.9, None, None), (126.1, None, None), (126.0, None, None), (124.0, None, None), (121... | 28 | 28 | 27 |
10.1021_acscatal.7b01855 | COCOc1c(-c2c3c(cccc3)n(Cc3c(I)ccc(Cl)c3)c2)c2c(cccc2)cc1 | 27 | 27 | [0.59981898 0.16152345 0.71470144 0.24082033] | [0.14857395 0.2574219 0.64179528 0.27265626] | 1H NMR | 400 MHz | CDCl3 | 7.88 (d, J = 9.2 Hz, 1 H), 7.86 (d, J = 8.0 Hz, 1 H), 7.81 (d, J = 8.4 Hz, 1 H), 7.76 (d, J = 8.0 Hz, 1 H), 7.54 (d, J = 9.2 Hz, 1 H), 7.41-7.29 (m, 4 H), 7.28-7.21 (m, 2 H), 7.10 (t, J = 7.2 Hz, 1 H), 7.00 (d, J = 8.8 Hz, 1 H), 6.64 (s, 1 H), 5.42 (d, J = 17.2 Hz, 1 H), 5.36 (d, J = 17.2 Hz, 1 H), 5.13 (d, J = 6.8 Hz,... | null | [('d', ['9.2Hz'], '1H', 7.88, 7.88), ('d', ['8.0Hz'], '1H', 7.86, 7.86), ('d', ['8.4Hz'], '1H', 7.81, 7.81), ('d', ['8.0Hz'], '1H', 7.76, 7.76), ('d', ['9.2Hz'], '1H', 7.54, 7.54), ('m', [], '4H', 7.41, 7.29), ('m', [], '2H', 7.28, 7.21), ('t', ['7.2Hz'], '1H', 7.1, 7.1), ('d', ['8.8Hz'], '1H', 7.0, 7.0), ('s', [], '1H... | 21 | 17 | 21 |
10.1021_acscatal.7b01855 | COCOc1c(-c2c3c(cccc3)n(Cc3c(I)ccc(F)c3)c2)c2c(cccc2)cc1 | 27 | 27 | [0.60258057 0.53828129 0.71414915 0.61796878] | [0.14802163 0.63515626 0.63958597 0.65078126] | 1H NMR | 400 MHz | CDCl3 | 7.93-7.82 (m, 3 H), 7.78 (d, J = 8.4 Hz, 1 H), 7.54 (d, J = 9.2 Hz, 1 H), 7.43-7.29 (m, 4 H), 7.27-7.22 (m, 2 H), 7.10 (t, J = 7.6 Hz, 1 H), 6.77 (t, J = 6.8 Hz, 1 H), 6.38 (d, J = 8.8 Hz, 1 H), 5.43 (d, J = 17.2 Hz, 1 H), 5.37 (d, J = 17.2 Hz, 1 H), 5.12 (d, J = 6.8 Hz, 1 H), 5.09 (d, J = 6.8 Hz, 1 H), 3.31 (s, 3 H) | null | [('m', [], '3H', 7.93, 7.82), ('d', ['8.4Hz'], '1H', 7.78, 7.78), ('d', ['9.2Hz'], '1H', 7.54, 7.54), ('m', [], '4H', 7.43, 7.29), ('m', [], '2H', 7.27, 7.22), ('t', ['7.6Hz'], '1H', 7.1, 7.1), ('t', ['6.8Hz'], '1H', 6.77, 6.77), ('d', ['8.8Hz'], '1H', 6.38, 6.38), ('d', ['17.2Hz'], '1H', 5.43, 5.43), ('d', ['17.2Hz'],... | 21 | 17 | 21 |
10.1021_acscatal.7b01855 | COCOc1c(-c2c3c(cccc3)n(Cc3c(I)ccc(F)c3)c2)c2c(cccc2)cc1 | 27 | 27 | [0.60258057 0.53828129 0.71414915 0.61796878] | [0.14802163 0.63515626 0.63958597 0.65078126] | 13C NMR | 100 MHz | CDCl3 | 163.6 (d, J = 246.8 Hz), 153.0, 142.3 (d, J = 6.8 Hz), 140.6 (d, J = 7.6 Hz), 136.6, 134.4, 130.0, 129.1, 129.0, 128.6, 127.9, 126.2, 124.1, 126.1, 122.3, 121.0, 120.0, 119.5, 117.5, 116.8 (d, J = 21.9 Hz), 115.2 (d, J = 23.9 Hz), 110.9, 109.6, 95.6, 89.5 (d, J = 3.1 Hz), 56.1, 55.0 | null | [(163.6, 'd', 246.8), (153.0, None, None), (142.3, 'd', 6.8), (140.6, 'd', 7.6), (136.6, None, None), (134.4, None, None), (130.0, None, None), (129.1, None, None), (129.0, None, None), (128.6, None, None), (127.9, None, None), (126.2, None, None), (124.1, None, None), (126.1, None, None), (122.3, None, None), (121.0, ... | 27 | 27 | 27 |
10.1021_acscatal.7b01855 | COCOc1c(-c2c3c(cccc3)n(Cc3c(I)ccc(F)c3)c2)c2c(cccc2)cc1 | 27 | 27 | [0.60258057 0.53828129 0.71414915 0.61796878] | [0.14802163 0.63515626 0.63958597 0.65078126] | 19F NMR | 376 MHz | CDCl3 | -112.5 | null | [(-112.5, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.7b01855 | c1ccc(COc2c(-c3c4c(cccc4)n(Cc4c(I)cccc4)c3)c3c(cccc3)cc2)cc1 | 28 | 28 | [0.60589451 0.80312501 0.71414915 0.86875006] | [0.15036899 0.89687501 0.63627208 0.91250001] | 1H NMR | 400 MHz | CDCl3 | 7.92-7.77 (m, 4 H), 7.43 (d, J = 9.2 Hz, 1 H), 7.39-7.28 (m, 4 H), 7.24-7.10 (m, 9 H), 6.96 (t, J = 8.0 Hz, 1 H), 6.61 (d, J = 7.6 Hz, 1 H), 5.40 (s, 2 H), 5.09 (d, J = 8.4 Hz, 1 H), 5.05 (d, J = 8.4 Hz, 1 H) | null | [('m', [], '4H', 7.92, 7.77), ('d', ['9.2Hz'], '1H', 7.43, 7.43), ('m', [], '4H', 7.39, 7.28), ('m', [], '9H', 7.24, 7.1), ('t', ['8.0Hz'], '1H', 6.96, 6.96), ('d', ['7.6Hz'], '1H', 6.61, 6.61), ('s', [], '2H', 5.4, 5.4), ('d', ['8.4Hz'], '1H', 5.09, 5.09), ('d', ['8.4Hz'], '1H', 5.05, 5.05)] | 24 | 20 | 24 |
10.1021_acscatal.7b01855 | c1ccc(COc2c(-c3c4c(cccc4)n(Cc4c(I)cccc4)c3)c3c(cccc3)cc2)cc1 | 28 | 28 | [0.60589451 0.80312501 0.71414915 0.86875006] | [0.15036899 0.89687501 0.63627208 0.91250001] | 13C NMR | 100 MHz | CDCl3 | 154.3, 139.44, 139.36, 137.4, 136.4, 134.4, 129.6, 129.2, 129.0, 128.83, 128.75, 128.74, 128.2, 127.9, 127.7, 127.5, 127.1, 126.2, 126.0, 123.8, 121.9, 121.0, 119.7, 119.4, 116.6, 110.3, 109.8, 97.0, 71.9, 55.3 | null | [(154.3, None, None), (139.44, None, None), (139.36, None, None), (137.4, None, None), (136.4, None, None), (134.4, None, None), (129.6, None, None), (129.2, None, None), (129.0, None, None), (128.83, None, None), (128.75, None, None), (128.74, None, None), (128.2, None, None), (127.9, None, None), (127.7, None, None),... | 32 | 30 | 30 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccccc13)Cc1ccccc1-2)COC | 29 | 29 | [0.60202828 0.35312502 0.70807361 0.41601566] | [0.14802163 0.44375001 0.85167668 0.83750006] | 1H NMR | 400 MHz | CDCl3 | 7.94 (d, J = 9.2 Hz, 1 H), 7.90 (d, J = 8.4 Hz, 1 H), 7.73 (d, J = 8.4 Hz, 1 H), 7.63 (d, J = 9.2 Hz, 1 H), 7.49 (d, J = 7.2 Hz, 1 H), 7.47 (d, J = 8.0 Hz, 1 H), 7.38 (t, J = 7.6 Hz, 1 H), 7.31-7.22 (m, 4 H), 7.13 (t, J = 7.2 Hz, 1 H), 7.05 (t, J = 7.6 Hz, 1 H), 6.95 (d, J = 7.6 Hz, 1 H), 5.24 (s, 2 H), 5.05 (d, J = 7.... | null | [('d', ['9.2Hz'], '1H', 7.94, 7.94), ('d', ['8.4Hz'], '1H', 7.9, 7.9), ('d', ['8.4Hz'], '1H', 7.73, 7.73), ('d', ['9.2Hz'], '1H', 7.63, 7.63), ('d', ['7.2Hz'], '1H', 7.49, 7.49), ('d', ['8.0Hz'], '1H', 7.47, 7.47), ('t', ['7.6Hz'], '1H', 7.38, 7.38), ('m', [], '4H', 7.31, 7.22), ('t', ['7.2Hz'], '1H', 7.13, 7.13), ('t'... | 21 | 17 | 21 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccccc13)Cc1ccccc1-2)COC | 29 | 29 | [0.60202828 0.35312502 0.70807361 0.41601566] | [0.14802163 0.44375001 0.85167668 0.83750006] | 13C NMR | 100 MHz | CDCl3 | 153.4, 141.94, 141.87, 134.0, 133.7, 133.2, 133.0, 130.1, 129.0, 127.9, 126.9, 126.4, 126.2, 124.0, 123.2, 121.9, 121.6, 121.4, 119.5, 118.9, 117.6, 109.3, 101.2, 95.8, 56.1, 48.5 | null | [(153.4, None, None), (141.94, None, None), (141.87, None, None), (134.0, None, None), (133.7, None, None), (133.2, None, None), (133.0, None, None), (130.1, None, None), (129.0, None, None), (127.9, None, None), (126.9, None, None), (126.4, None, None), (126.2, None, None), (124.0, None, None), (123.2, None, None), (1... | 27 | 27 | 26 |
10.1021_acscatal.7b01855 | C1(C=CC=CC=1)C1C=C2C(C=CC(=C2C2C3C(=CC=CC=3)N3CC4C(C3=2)=CC=CC=4)OCOC)=CC=1 | 30 | 30 | [0.59705738 0.68984376 0.72077697 0.74843751] | [0.1474693 0.77812503 0.84836274 0.91093753] | 1H NMR | 400 MHz | CDCl3 | 7.98-7.95 (m, 3 H), 7.63 (d, J = 8.8 Hz, 2 H), 7.49 (d, J = 7.6 Hz, 1 H), 7.46 (d, J = 8.0 Hz, 1 H), 7.39-7.31 (m, 4 H), 7.25-7.20 (m, 4 H), 7.13 (t, J = 8.0 Hz, 1 H), 7.07 (t, J = 7.6 Hz, 1 H), 7.01 (d, J = 8.0 Hz, 1 H), 5.24 (s, 2 H), 5.06 (d, J = 6.6 Hz, 1 H), 5.02 (d, J = 6.6 Hz, 1 H), 3.25 (s, 3 H) | null | [('m', [], '3H', 7.98, 7.95), ('d', ['8.8Hz'], '2H', 7.63, 7.63), ('d', ['7.6Hz'], '1H', 7.49, 7.49), ('d', ['8.0Hz'], '1H', 7.46, 7.46), ('m', [], '4H', 7.39, 7.31), ('m', [], '4H', 7.25, 7.2), ('t', ['8.0Hz'], '1H', 7.13, 7.13), ('t', ['7.6Hz'], '1H', 7.07, 7.07), ('d', ['8.0Hz'], '1H', 7.01, 7.01), ('s', [], '2H', 5... | 25 | 19 | 25 |
10.1021_acscatal.7b01855 | C1(C=CC=CC=1)C1C=C2C(C=CC(=C2C2C3C(=CC=CC=3)N3CC4C(C3=2)=CC=CC=4)OCOC)=CC=1 | 30 | 30 | [0.59705738 0.68984376 0.72077697 0.74843751] | [0.1474693 0.77812503 0.84836274 0.91093753] | 13C NMR | 100 MHz | CDCl3 | 153.7, 142.0, 141.9, 141.4, 138.9, 134.1, 133.8, 133.1, 132.9, 129.3, 128.7, 128.5, 127.9, 127.4, 126.9, 126.8, 124.6, 123.9, 123.1, 121.9, 121.6, 121.4, 119.5, 119.3, 117.6, 109.3, 101.1, 95.7, 56.1, 48.5 | null | [(153.7, None, None), (142.0, None, None), (141.9, None, None), (141.4, None, None), (138.9, None, None), (134.1, None, None), (133.8, None, None), (133.1, None, None), (132.9, None, None), (129.3, None, None), (128.7, None, None), (128.5, None, None), (127.9, None, None), (127.4, None, None), (126.9, None, None), (126... | 33 | 31 | 30 |
10.1021_acscatal.7b01855 | O(c1ccc2cc(C)ccc2c1-c1c2n(c3ccccc13)Cc1ccccc1-2)COC | 31 | 31 | [0.59263881 0.26308595 0.72077697 0.32363283] | [0.14691699 0.35234378 0.85388599 0.67265628] | 1H NMR | 400 MHz | CDCl3 | 7.84 (d, J = 9.2 Hz, 1 H), 7.66 (s, 1 H), 7.62 (d, J = 8.8 Hz, 1 H), 7.58 (d, J = 8.8 Hz, 1 H), 7.48 (t, J = 7.6 Hz, 1 H), 7.46 (t, J = 8.0 Hz, 1 H), 7.29 (d, J = 7.6 Hz, 1 H), 7.26-7.20 (m, 2 H), 7.15-7.10 (m, 2 H), 7.05 (t, J = 7.6 Hz, 1 H), 6.97 (d, J = 7.6 Hz, 1 H), 5.23 (s, 2 H), 5.02 (d, J = 6.8 Hz, 1 H), 4.98 (d... | null | [('d', ['9.2Hz'], '1H', 7.84, 7.84), ('s', [], '1H', 7.66, 7.66), ('d', ['8.8Hz'], '1H', 7.62, 7.62), ('d', ['8.8Hz'], '1H', 7.58, 7.58), ('t', ['7.6Hz'], '1H', 7.48, 7.48), ('t', ['8.0Hz'], '1H', 7.46, 7.46), ('d', ['7.6Hz'], '1H', 7.29, 7.29), ('m', [], '2H', 7.26, 7.2), ('m', [], '2H', 7.15, 7.1), ('t', ['7.6Hz'], '... | 23 | 17 | 23 |
10.1021_acscatal.7b01855 | O(c1ccc2cc(C)ccc2c1-c1c2n(c3ccccc13)Cc1ccccc1-2)COC | 31 | 31 | [0.59263881 0.26308595 0.72077697 0.32363283] | [0.14691699 0.35234378 0.85388599 0.67265628] | 13C NMR | 100 MHz | CDCl3 | 152.7, 141.9, 141.8, 133.6, 133.5, 133.2, 133.0, 132.2, 130.3, 128.5, 128.3, 127.9, 126.9, 126.8, 126.3, 123.1, 121.9, 121.6, 121.4, 119.4, 118.9, 117.8, 109.2, 101.4, 95.9, 56.0, 48.5, 21.4 | null | [(152.7, None, None), (141.9, None, None), (141.8, None, None), (133.6, None, None), (133.5, None, None), (133.2, None, None), (133.0, None, None), (132.2, None, None), (130.3, None, None), (128.5, None, None), (128.3, None, None), (127.9, None, None), (126.9, None, None), (126.8, None, None), (126.3, None, None), (123... | 28 | 28 | 28 |
10.1021_acscatal.7b01855 | C1(C=CC=CC=1)C1C=C2C(C(=C(C=C2)OCOC)C2C3C(=CC=CC=3)N3CC4C(C=23)=CC=CC=4)=CC=1 | 31 | 31 | [0.58987721 0.68671879 0.70917824 0.75078128] | [0.1474693 0.77695318 0.84946742 0.91093753] | 1H NMR | 400 MHz | CDCl3 | 8.11 (d, J = 1.6 Hz, 1 H), 7.99 (d, J = 8.8 Hz, 1 H), 7.80 (d, J = 8.8 Hz, 1 H), 7.71 (d, J = 8.4 Hz, 2 H), 7.65 (d, J = 9.2 Hz, 1 H), 7.55 (dd, J = 8.8, 1.6 Hz, 1 H), 7.51-7.43 (m, 4 H), 7.38-7.29 (m, 2 H), 7.28-7.20 (m, 2 H), 7.14 (t, J = 7.6 Hz, 1 H), 7.07 (t, J = 7.2 Hz, 1 H), 7.00 (d, J = 7.6 Hz, 1 H), 5.24 (s, 2 ... | null | [('d', ['1.6Hz'], '1H', 8.11, 8.11), ('d', ['8.8Hz'], '1H', 7.99, 7.99), ('d', ['8.8Hz'], '1H', 7.8, 7.8), ('d', ['8.4Hz'], '2H', 7.71, 7.71), ('d', ['9.2Hz'], '1H', 7.65, 7.65), ('dd', ['8.8Hz', '1.6Hz'], '1H', 7.55, 7.55), ('m', [], '4H', 7.51, 7.43), ('m', [], '2H', 7.38, 7.29), ('m', [], '2H', 7.28, 7.2), ('t', ['7... | 25 | 19 | 25 |
10.1021_acscatal.7b01855 | C1(C=CC=CC=1)C1C=C2C(C(=C(C=C2)OCOC)C2C3C(=CC=CC=3)N3CC4C(C=23)=CC=CC=4)=CC=1 | 31 | 31 | [0.58987721 0.68671879 0.70917824 0.75078128] | [0.1474693 0.77695318 0.84946742 0.91093753] | 13C NMR | 100 MHz | CDCl3 | 153.5, 142.0, 141.9, 141.0, 136.6, 133.7, 133.21, 133.16, 132.9, 130.3, 129.3, 128.8, 127.9, 127.2, 127.1, 127.0, 126.9, 125.80, 125.78, 123.2, 121.9, 121.6, 121.4, 119.5, 118.8, 118.0, 109.3, 101.1, 95.8, 56.1, 48.5 | null | [(153.5, None, None), (142.0, None, None), (141.9, None, None), (141.0, None, None), (136.6, None, None), (133.7, None, None), (133.21, None, None), (133.16, None, None), (132.9, None, None), (130.3, None, None), (129.3, None, None), (128.8, None, None), (127.9, None, None), (127.2, None, None), (127.1, None, None), (1... | 33 | 31 | 31 |
10.1021_acscatal.7b01855 | C(c1ccc(-c2ccc3c(-c4c5n(c6ccccc46)Cc4ccccc4-5)c(OCOC)ccc3c2)cc1)(F)(F)F | 32 | 32 | [0.58766796 0.28476565 0.75667774 0.36757814] | [0.14691699 0.39492189 0.84946742 0.71757815] | 1H NMR | 400 MHz | CDCl3 | 8.13 (s, 1 H), 8.02 (d, J = 9.2 Hz, 1 H), 7.85-7.78 (m, 3 H), 7.74-7.66 (m, 3 H), 7.55-7.46 (m, 3 H), 7.31 (d, J = 8.0 Hz, 1 H), 7.29-7.22 (m, 2 H), 7.15 (t, J = 8.0 Hz, 1 H), 7.07 (t, J = 7.6 Hz, 1 H), 7.00 (d, J = 7.2 Hz, 1 H), 5.25 (s, 2 H), 5.09 (d, J = 7.2 Hz, 1 H), 5.05 (d, J = 6.4 Hz, 1 H), 3.26 (s, 3 H) | null | [('s', [], '1H', 8.13, 8.13), ('d', ['9.2Hz'], '1H', 8.02, 8.02), ('m', [], '3H', 7.85, 7.78), ('m', [], '3H', 7.74, 7.66), ('m', [], '3H', 7.55, 7.46), ('d', ['8.0Hz'], '1H', 7.31, 7.31), ('m', [], '2H', 7.29, 7.22), ('t', ['8.0Hz'], '1H', 7.15, 7.15), ('t', ['7.6Hz'], '1H', 7.07, 7.07), ('d', ['7.2Hz'], '1H', 7.0, 7.... | 24 | 18 | 24 |
10.1021_acscatal.7b01855 | C(c1ccc(-c2ccc3c(-c4c5n(c6ccccc46)Cc4ccccc4-5)c(OCOC)ccc3c2)cc1)(F)(F)F | 32 | 32 | [0.58766796 0.28476565 0.75667774 0.36757814] | [0.14691699 0.39492189 0.84946742 0.71757815] | 13C NMR | 100 MHz | CDCl3 | 153.9, 144.6, 142.0, 141.9, 135.1, 133.8, 133.6, 133.1, 132.9, 130.1, 129.5, 128.9 (q, J = 32.3 Hz), 127.9, 127.4, 127.3, 127.0, 126.3, 125.7 (q, J = 3.5 Hz), 125.4, 123.2, 121.8, 121.7, 121.3, 119.6, 118.8, 118.1 109.4, 100.9, 95.6, 56.2, 48.5 | null | [(153.9, None, None), (118.1, None, None), (144.6, None, None), (142.0, None, None), (141.9, None, None), (135.1, None, None), (133.8, None, None), (133.6, None, None), (133.1, None, None), (132.9, None, None), (130.1, None, None), (129.5, None, None), (128.9, 'q', 32.3), (127.9, None, None), (127.4, None, None), (127.... | 34 | 32 | 31 |
10.1021_acscatal.7b01855 | C(c1ccc(-c2ccc3c(-c4c5n(c6ccccc46)Cc4ccccc4-5)c(OCOC)ccc3c2)cc1)(F)(F)F | 32 | 32 | [0.58766796 0.28476565 0.75667774 0.36757814] | [0.14691699 0.39492189 0.84946742 0.71757815] | 19F NMR | 376 MHz | CDCl3 | -62.3 | null | [(-62.3, None, None)] | 3 | 1 | 1 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccc(Cl)cc13)Cc1ccccc1-2)COC | 32 | 32 | [0.59374349 0.73203131 0.71414915 0.79140626] | [0.1474693 0.81875001 0.84891508 0.90625007] | 1H NMR | 400 MHz | CDCl3 | 7.95 (d, J = 9.6 Hz, 1 H), 7.90 (d, J = 8.4 Hz, 1 H), 7.67 (d, J = 8.8 Hz, 1 H), 7.62 (d, J = 8.8 Hz, 1 H), 7.49 (d, J = 7.6 Hz, 1 H), 7.42-7.35 (m, 2 H), 7.33-7.23 (m, 3 H), 7.19 (d, J = 8.4 Hz, 1 H), 7.13 (t, J = 7.2 Hz, 1 H), 6.92 (d, J = 7.6 Hz, 1 H), 5.22 (s, 2 H), 5.09 (d, J = 6.8 Hz, 1 H), 5.04 (d, J = 6.8 Hz, 1... | null | [('d', ['9.6Hz'], '1H', 7.95, 7.95), ('d', ['8.4Hz'], '1H', 7.9, 7.9), ('d', ['8.8Hz'], '1H', 7.67, 7.67), ('d', ['8.8Hz'], '1H', 7.62, 7.62), ('d', ['7.6Hz'], '1H', 7.49, 7.49), ('m', [], '2H', 7.42, 7.35), ('m', [], '3H', 7.33, 7.23), ('d', ['8.4Hz'], '1H', 7.19, 7.19), ('t', ['7.2Hz'], '1H', 7.13, 7.13), ('d', ['7.6... | 20 | 16 | 20 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccc(Cl)cc13)Cc1ccccc1-2)COC | 32 | 32 | [0.59374349 0.73203131 0.71414915 0.79140626] | [0.1474693 0.81875001 0.84891508 0.90625007] | 13C NMR | 100 MHz | CDCl3 | 153.3, 143.2, 141.8, 133.9, 133.8, 132.8, 132.1, 130.0, 129.3, 128.0, 127.2, 126.4, 126.0, 125.2, 124.1, 123.2, 122.0, 121.8, 120.7, 117.8, 117.1, 110.2, 101.0, 95.5, 56.2, 48.6 | null | [(153.3, None, None), (143.2, None, None), (141.8, None, None), (133.9, None, None), (133.8, None, None), (132.8, None, None), (132.1, None, None), (130.0, None, None), (129.3, None, None), (128.0, None, None), (127.2, None, None), (126.4, None, None), (126.0, None, None), (125.2, None, None), (124.1, None, None), (123... | 27 | 27 | 26 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccc([N+](=O)[O-])cc13)Cc1ccccc1-2)COC | 33 | 33 | [0.6009236 0.76015626 0.73237565 0.82265626] | [0.14857395 0.84843753 0.85167668 0.91093753] | 1H NMR | 400 MHz | CDCl3 | 8.27 (d, J = 3.2 Hz, 1 H), 8.17 (dd, J = 8.8, 2.4 Hz, 1 H), 8.00 (d, J = 9.2 Hz, 1 H), 7.93 (d, J = 8.0 Hz, 1 H), 7.66 (d, J = 9.2 Hz, 1 H), 7.62 (d, J = 8.4 Hz, 1 H), 7.53 (d, J = 7.6 Hz, 1 H), 7.47 (d, J = 9.2 Hz, 1 H), 7.39 (t, J = 7.6 Hz, 1 H), 7.32 (d, J = 6.8 Hz, 1 H), 7.28 (d, J = 7.2 Hz, 1 H ), 7.16 (t, J = 7.6... | null | [('d', ['3.2Hz'], '1H', 8.27, 8.27), ('dd', ['8.8Hz', '2.4Hz'], '1H', 8.17, 8.17), ('d', ['9.2Hz'], '1H', 8.0, 8.0), ('d', ['8.0Hz'], '1H', 7.93, 7.93), ('d', ['9.2Hz'], '1H', 7.66, 7.66), ('d', ['8.4Hz'], '1H', 7.62, 7.62), ('d', ['7.6Hz'], '1H', 7.53, 7.53), ('d', ['9.2Hz'], '1H', 7.47, 7.47), ('t', ['7.6Hz'], '1H', ... | 20 | 16 | 20 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccc([N+](=O)[O-])cc13)Cc1ccccc1-2)COC | 33 | 33 | [0.6009236 0.76015626 0.73237565 0.82265626] | [0.14857395 0.84843753 0.85167668 0.91093753] | 13C NMR | 100 MHz | CDCl3 | 153.3, 144.9, 141.6, 141.5, 136.6, 133.6, 132.4, 132.0, 129.94, 129.90, 128.4, 128.2, 128.1, 126.7, 125.4, 124.2, 123.4, 122.6, 118.6, 117.5, 116.6, 116.2, 109.1, 103.9, 95.3, 56.2, 48.9 | null | [(153.3, None, None), (144.9, None, None), (141.6, None, None), (141.5, None, None), (136.6, None, None), (133.6, None, None), (132.4, None, None), (132.0, None, None), (129.94, None, None), (129.9, None, None), (128.4, None, None), (128.2, None, None), (128.1, None, None), (126.7, None, None), (125.4, None, None), (12... | 27 | 27 | 27 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccc(C(OC)=O)cc13)Cc1ccccc1-2)COC | 34 | 34 | [0.58877259 0.3824219 0.72685246 0.44101565] | [0.1474693 0.47070316 0.84836274 0.79335939] | 1H NMR | 400 MHz | CDCl3 | 8.06 (s, 1 H), 7.97 (d, J = 8.8 Hz, 2 H), 7.91 (d, J = 8.4 Hz, 1 H), 7.66 (d, J = 2.4 Hz, 1 H), 7.64 (d, J = 3.2 Hz, 1 H), 7.50 (d, J = 7.6 Hz, 1 H), 7.47 (d, J = 8.4 Hz, 1 H), 7.38 (t, J = 6.8 Hz, 1 H), 7.30-7.24 (m, 2 H), 7.14 (t, J = 7.6 Hz, 1 H), 6.91 (d, J = 7.2 Hz, 1 H), 5.27 (s, 2 H), 5.09 (d, J = 6.8 Hz, 1 H), ... | null | [('s', [], '1H', 8.06, 8.06), ('d', ['8.8Hz'], '2H', 7.97, 7.97), ('d', ['8.4Hz'], '1H', 7.91, 7.91), ('d', ['2.4Hz'], '1H', 7.66, 7.66), ('d', ['3.2Hz'], '1H', 7.64, 7.64), ('d', ['7.6Hz'], '1H', 7.5, 7.5), ('d', ['8.4Hz'], '1H', 7.47, 7.47), ('t', ['6.8Hz'], '1H', 7.38, 7.38), ('m', [], '2H', 7.3, 7.24), ('t', ['7.6H... | 23 | 17 | 23 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccc(C(OC)=O)cc13)Cc1ccccc1-2)COC | 34 | 34 | [0.58877259 0.3824219 0.72685246 0.44101565] | [0.1474693 0.47070316 0.84836274 0.79335939] | 13C NMR | 100 MHz | CDCl3 | 168.1, 153.3, 143.2, 141.6, 136.2, 133.9, 132.6, 132.5, 129.9, 129.4, 128.1, 128.0, 127.4, 126.5, 125.9, 124.2, 124.1, 123.26, 123.23, 122.2, 121.5, 117.6, 117.0, 108.9, 102.8, 95.4, 56.1, 51.7, 48.6 | null | [(168.1, None, None), (153.3, None, None), (143.2, None, None), (141.6, None, None), (136.2, None, None), (133.9, None, None), (132.6, None, None), (132.5, None, None), (129.9, None, None), (129.4, None, None), (128.1, None, None), (128.0, None, None), (127.4, None, None), (126.5, None, None), (125.9, None, None), (124... | 29 | 29 | 29 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccc(OC)cc13)Cc1ccccc1-2)COC | 34 | 34 | [0.59540041 0.81015631 0.72685246 0.86640629] | [0.20767213 0.89609381 0.73789885 0.91171881] | 1H NMR | 400 MHz | CDCl3 | 7.94 (d, J = 8.8 Hz, 1 H), 7.90 (d, J = 8.0 Hz, 1 H), 7.74 (d, J = 8.4 Hz, 1 H), 7.63 (d, J = 8.8 Hz, 1 H), 7.46 (d, J = 7.2 Hz, 1 H), 7.39 (d, J = 7.6 Hz, 1 H), 7.35 (d, J = 8.8 Hz, 1 H), 7.29 (d, J = 8.0 Hz, 1 H), 7.21 (t, J = 7.6 Hz, 1 H), 7.11 (t, J = 7.2 Hz, 1 H), 6.94-6.87 (m, 2 H), 6.72 (d, J = 2.4 Hz, 1 H), 5.1... | null | [('d', ['8.8Hz'], '1H', 7.94, 7.94), ('d', ['8.0Hz'], '1H', 7.9, 7.9), ('d', ['8.4Hz'], '1H', 7.74, 7.74), ('d', ['8.8Hz'], '1H', 7.63, 7.63), ('d', ['7.2Hz'], '1H', 7.46, 7.46), ('d', ['7.6Hz'], '1H', 7.39, 7.39), ('d', ['8.8Hz'], '1H', 7.35, 7.35), ('d', ['8.0Hz'], '1H', 7.29, 7.29), ('t', ['7.6Hz'], '1H', 7.21, 7.21... | 23 | 17 | 23 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccc(OC)cc13)Cc1ccccc1-2)COC | 34 | 34 | [0.59540041 0.81015631 0.72685246 0.86640629] | [0.20767213 0.89609381 0.73789885 0.91171881] | 13C NMR | 100 MHz | CDCl3 | 154.1, 153.4, 142.6, 141.9, 134.0, 133.4, 133.3, 130.1, 129.1, 129.0, 127.91, 127.85, 126.6, 126.4, 126.2, 124.1, 123.1, 121.6, 119.0, 117.7, 112.0, 110.0, 102.9, 101.0, 95.8, 56.1, 55.8, 48.6 | null | [(154.1, None, None), (153.4, None, None), (142.6, None, None), (141.9, None, None), (134.0, None, None), (133.4, None, None), (133.3, None, None), (130.1, None, None), (129.1, None, None), (129.0, None, None), (127.91, None, None), (127.85, None, None), (126.6, None, None), (126.4, None, None), (126.2, None, None), (1... | 28 | 28 | 28 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccc(C)cc13)Cc1ccccc1-2)COC | 35 | 35 | [0.58987721 0.40234379 0.70917824 0.45468752] | [0.14802163 0.47656254 0.85388599 0.79921876] | 1H NMR | 400 MHz | CDCl3 | 7.93 (d, J = 9.2 Hz, 1 H), 7.89 (d, J = 8.0 Hz, 1 H), 7.73 (d, J = 8.4 Hz, 1 H), 7.62 (d, J = 9.2 Hz, 1 H), 7.47 (d, J = 7.6 Hz, 1 H), 7.40-7.33 (m, 2 H), 7.29-7.25 (m, 1 H), 7.21 (t, J = 7.2 Hz, 1 H), 7.11 (t, J = 7.2 Hz, 1 H), 7.07 (d, J = 6.4 Hz, 2 H), 6.92 (d, J = 7.6 Hz, 1 H), 5.20 (s, 2 H), 5.04 (d, J = 6.8 Hz, 1... | null | [('d', ['9.2Hz'], '1H', 7.93, 7.93), ('d', ['8.0Hz'], '1H', 7.89, 7.89), ('d', ['8.4Hz'], '1H', 7.73, 7.73), ('d', ['9.2Hz'], '1H', 7.62, 7.62), ('d', ['7.6Hz'], '1H', 7.47, 7.47), ('m', [], '2H', 7.4, 7.33), ('m', [], '1H', 7.29, 7.25), ('t', ['7.2Hz'], '1H', 7.21, 7.21), ('t', ['7.2Hz'], '1H', 7.11, 7.11), ('d', ['6.... | 23 | 17 | 23 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccc(C)cc13)Cc1ccccc1-2)COC | 35 | 35 | [0.58987721 0.40234379 0.70917824 0.45468752] | [0.14802163 0.47656254 0.85388599 0.79921876] | 13C NMR | 100 MHz | CDCl3 | 153.4, 142.0, 141.9, 134.1, 133.4, 133.2, 132.2, 130.1, 128.9, 128.7, 127.89, 127.86, 126.7, 126.5, 126.2, 124.0, 123.2, 123.1, 121.7, 121.0, 119.2, 117.7, 108.9, 100.8, 95.8, 56.1, 48.5, 21.5 | null | [(153.4, None, None), (142.0, None, None), (141.9, None, None), (134.1, None, None), (133.4, None, None), (133.2, None, None), (132.2, None, None), (130.1, None, None), (128.9, None, None), (128.7, None, None), (127.89, None, None), (127.86, None, None), (126.7, None, None), (126.5, None, None), (126.2, None, None), (1... | 28 | 28 | 28 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccc(-c4ccccc4)cc13)Cc1ccccc1-2)COC | 35 | 36 | [0.59540041 0.81328128 0.71470144 0.87265631] | [0.14802163 0.09414063 0.85167668 0.39296876] | 1H NMR | 400 MHz | CDCl3 | 7.96 (d, J = 8.8 Hz, 1 H), 7.91 (d, J = 8.0 Hz, 1 H), 7.77 (d, J = 8.4 Hz, 1 H), 7.65 (d, J = 9.2 Hz, 1 H), 7.58-7.47 (m, 6 H), 7.41-7.32 (m, 3 H), 7.32-7.21 (m, 3 H), 7.15 (t, J = 7.2 Hz, 1 H), 6.96 (d, J = 7.6 Hz, 1 H), 5.26 (s, 2 H), 5.07 (d, J = 6.8 Hz, 1 H), 5.05 (d, J = 6.8 Hz, 1 H), 3.23 (s, 3 H) | null | [('d', ['8.8Hz'], '1H', 7.96, 7.96), ('d', ['8.0Hz'], '1H', 7.91, 7.91), ('d', ['8.4Hz'], '1H', 7.77, 7.77), ('d', ['9.2Hz'], '1H', 7.65, 7.65), ('m', [], '6H', 7.58, 7.47), ('m', [], '3H', 7.41, 7.32), ('m', [], '3H', 7.32, 7.21), ('t', ['7.2Hz'], '1H', 7.15, 7.15), ('d', ['7.6Hz'], '1H', 6.96, 6.96), ('s', [], '2H', ... | 25 | 19 | 25 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccc(-c4ccccc4)cc13)Cc1ccccc1-2)COC | 35 | 36 | [0.59540041 0.81328128 0.71470144 0.87265631] | [0.14802163 0.09414063 0.85167668 0.39296876] | 13C NMR | 100 MHz | CDCl3 | 153.4, 142.6, 142.4, 141.9, 134.1, 133.5, 133.3, 133.1, 133.0, 130.1, 129.1, 128.5, 128.0, 127.9, 127.2, 126.9, 126.34, 126.29, 126.1, 124.1, 123.2, 121.9, 121.5, 119.8, 118.7, 117.6, 109.5, 101.7, 95.8, 56.1, 48.6 | null | [(153.4, None, None), (142.6, None, None), (142.4, None, None), (141.9, None, None), (134.1, None, None), (133.5, None, None), (133.3, None, None), (133.1, None, None), (133.0, None, None), (130.1, None, None), (129.1, None, None), (128.5, None, None), (128.0, None, None), (127.9, None, None), (127.2, None, None), (126... | 33 | 31 | 31 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3cc(C)ccc13)Cc1ccccc1-2)COC | 36 | 36 | [0.58932493 0.40312503 0.69647488 0.46718751] | [0.1474693 0.49531254 0.85167668 0.84062503] | 1H NMR | 400 MHz | CDCl3 | 7.92 (d, J = 9.2 Hz, 1 H), 7.89 (d, J = 8.0 Hz, 1 H), 7.73 (d, J = 8.4 Hz, 1 H), 7.62 (d, J = 9.2 Hz, 1 H), 7.47 (d, J = 7.6 Hz, 1 H), 7.37 (t, J = 8.0 Hz, 1 H), 7.29-7.23 (m, 2 H), 7.21 (t, J = 7.2 Hz, 1 H), 7.17 (d, J = 8.0 Hz, 1 H), 7.16 (t, J = 7.6 Hz, 1 H), 6.92 (d, J = 7.2 Hz, 1 H), 6.89 (d, J = 8.4 Hz, 1 H), 5.1... | null | [('d', ['9.2Hz'], '1H', 7.92, 7.92), ('d', ['8.0Hz'], '1H', 7.89, 7.89), ('d', ['8.4Hz'], '1H', 7.73, 7.73), ('d', ['9.2Hz'], '1H', 7.62, 7.62), ('d', ['7.6Hz'], '1H', 7.47, 7.47), ('t', ['8.0Hz'], '1H', 7.37, 7.37), ('m', [], '2H', 7.29, 7.23), ('t', ['7.2Hz'], '1H', 7.21, 7.21), ('d', ['8.0Hz'], '1H', 7.17, 7.17), ('... | 23 | 17 | 23 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3cc(C)ccc13)Cc1ccccc1-2)COC | 36 | 36 | [0.58932493 0.40312503 0.69647488 0.46718751] | [0.1474693 0.49531254 0.85167668 0.84062503] | 13C NMR | 100 MHz | CDCl3 | 153.3, 141.7, 141.4, 134.1, 134.0, 133.3, 131.6, 130.9, 130.1, 128.9, 127.88, 127.86, 126.6, 126.4, 126.1, 124.0, 123.1, 121.7, 121.2, 121.1, 119.2, 117.7, 109.3, 101.1, 95.8, 56.1, 48.3, 21.9 | null | [(153.3, None, None), (141.7, None, None), (141.4, None, None), (134.1, None, None), (134.0, None, None), (133.3, None, None), (131.6, None, None), (130.9, None, None), (130.1, None, None), (128.9, None, None), (127.88, None, None), (127.86, None, None), (126.6, None, None), (126.4, None, None), (126.1, None, None), (1... | 28 | 28 | 28 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3c(C)cccc13)Cc1ccccc1-2)COC | 37 | 37 | [0.6064468 0.08989258 0.70807361 0.16171875] | [0.14802163 0.18671876 0.84946742 0.50820314] | 1H NMR | 400 MHz | CDCl3 | 7.93 (d, J = 8.8 Hz, 1 H), 7.89 (d, J = 8.0 Hz, 1 H), 7.70 (d, J = 8.4 Hz, 1 H), 7.63 (d, J = 8.8 Hz, 1 H), 7.47 (d, J = 7.6 Hz, 1 H), 7.37 (t, J = 7.2 Hz, 1 H), 7.29-7.19 (m, 2 H), 7.13 (d, J = 8.4 Hz, 1 H), 7.10 (d, J = 6.8 Hz, 1 H), 6.99 (d, J = 6.8 Hz, 1 H), 6.96-6.90 (m, 2 H), 5.54 (s, 2 H), 5.05 (d, J = 7.2 Hz, 1... | null | [('d', ['8.8Hz'], '1H', 7.93, 7.93), ('d', ['8.0Hz'], '1H', 7.89, 7.89), ('d', ['8.4Hz'], '1H', 7.7, 7.7), ('d', ['8.8Hz'], '1H', 7.63, 7.63), ('d', ['7.6Hz'], '1H', 7.47, 7.47), ('t', ['7.2Hz'], '1H', 7.37, 7.37), ('m', [], '2H', 7.29, 7.19), ('d', ['8.4Hz'], '1H', 7.13, 7.13), ('d', ['6.8Hz'], '1H', 7.1, 7.1), ('d', ... | 23 | 17 | 23 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3c(C)cccc13)Cc1ccccc1-2)COC | 37 | 37 | [0.6064468 0.08989258 0.70807361 0.16171875] | [0.14802163 0.18671876 0.84946742 0.50820314] | 13C NMR | 100 MHz | CDCl3 | 153.4, 142.1, 142.0, 134.0, 133.4, 133.0, 132.8, 130.0, 129.0, 127.90, 127.89, 126.7, 126.4, 126.2, 124.0, 123.0, 122.9, 121.6, 120.4, 119.6, 119.0, 118.9, 117.5, 101.4, 95.7, 56.1, 51.2, 18.0 | null | [(153.4, None, None), (142.1, None, None), (142.0, None, None), (134.0, None, None), (133.4, None, None), (133.0, None, None), (132.8, None, None), (130.0, None, None), (129.0, None, None), (127.9, None, None), (127.89, None, None), (126.7, None, None), (126.4, None, None), (126.2, None, None), (124.0, None, None), (12... | 28 | 28 | 28 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccccc13)Cc1cc(C)ccc1-2)COC | 37 | 37 | [0.58435402 0.52343754 0.70365505 0.58203129] | [0.14802163 0.61015628 0.85167668 0.91015632] | 1H NMR | 400 MHz | CDCl3 | 7.93 (d, J = 8.8 Hz, 1 H), 7.89 (d, J = 8.4 Hz, 1 H), 7.73 (d, J = 8.4 Hz, 1 H), 7.62 (d, J = 9.2 Hz, 1 H), 7.44 (d, J = 8.0 Hz, 1 H), 7.37 (t, J = 7.2 Hz, 1 H), 7.31-7.20 (m, 4 H), 7.04 (t, J = 7.6 Hz, 1 H), 6.94 (d, J = 7.7 Hz, 1 H), 6.82 (d, J = 7.6 Hz, 1 H), 5.19 (s, 2 H), 5.04 (d, J = 6.6 Hz, 1 H), 5.00 (d, J = 6.... | null | [('d', ['8.8Hz'], '1H', 7.93, 7.93), ('d', ['8.4Hz'], '1H', 7.89, 7.89), ('d', ['8.4Hz'], '1H', 7.73, 7.73), ('d', ['9.2Hz'], '1H', 7.62, 7.62), ('d', ['8.0Hz'], '1H', 7.44, 7.44), ('t', ['7.2Hz'], '1H', 7.37, 7.37), ('m', [], '4H', 7.31, 7.2), ('t', ['7.6Hz'], '1H', 7.04, 7.04), ('d', ['7.7Hz'], '1H', 6.94, 6.94), ('d... | 23 | 17 | 23 |
10.1021_acscatal.7b01855 | O(c1ccc2ccccc2c1-c1c2n(c3ccccc13)Cc1cc(C)ccc1-2)COC | 37 | 37 | [0.58435402 0.52343754 0.70365505 0.58203129] | [0.14802163 0.61015628 0.85167668 0.91015632] | 13C NMR | 100 MHz | CDCl3 | 153.3, 142.25, 142.16, 137.0, 134.0, 133.7, 133.0, 130.5, 130.1, 128.9, 128.7, 127.9, 126.5, 126.1, 124.0, 123.9, 121.6, 121.4, 121.3, 119.3, 119.1, 117.7, 109.1, 100.6, 95.8, 56.1, 48.4, 21.6 | null | [(153.3, None, None), (142.25, None, None), (142.16, None, None), (137.0, None, None), (134.0, None, None), (133.7, None, None), (133.0, None, None), (130.5, None, None), (130.1, None, None), (128.9, None, None), (128.7, None, None), (127.9, None, None), (126.5, None, None), (126.1, None, None), (124.0, None, None), (1... | 28 | 28 | 28 |
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