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.3c02507 | COC(OC)(c1ccccc1)C(N)(c1ccccc1)c1ccccc1 | 14 | 14 | [0.42970459 0.70937501 0.56667981 0.79375003] | [0.14691699 0.84531256 0.84725811 0.88593754] | 1H NMR | 600 MHz | CDCl3 | 7.63-7.62 (m, 4H), 7.18-7.13 (m, 7H), 7.11-7.08 (m, 2H), 7.01 (d, J = 7.2 Hz, 2H), 3.29 (s, 6H), 2.00 (s, 2H) | null | [('m', [], '4H', 7.63, 7.62), ('m', [], '7H', 7.18, 7.13), ('m', [], '2H', 7.11, 7.08), ('d', ['7.2Hz'], '2H', 7.01, 7.01), ('s', [], '6H', 3.29, 3.29), ('s', [], '2H', 2.0, 2.0)] | 23 | 8 | 23 |
10.1021_acs.orglett.3c02507 | COC(OC)(c1ccccc1)C(N)(c1ccccc1)c1ccccc1 | 14 | 14 | [0.42970459 0.70937501 0.56667981 0.79375003] | [0.14691699 0.84531256 0.84725811 0.88593754] | 13C NMR | 151 MHz | CDCl3 | 145.7, 136.9, 129.9, 129.3, 127.8, 127.2, 126.8, 126.3, 109.6, 68.3, 53.2 | null | [(145.7, None, None), (136.9, None, None), (129.9, None, None), (129.3, None, None), (127.8, None, None), (127.2, None, None), (126.8, None, None), (126.3, None, None), (109.6, None, None), (68.3, None, None), (53.2, None, None)] | 22 | 11 | 11 |
10.1021_acs.orglett.3c02507 | C(OC(C)=O)(c1ccccc1)C(N)(c1ccccc1)c1ccccc1 | 15 | 15 | [0.43412313 0.3667969 0.56170895 0.45195315] | [0.14691699 0.50156252 0.84836274 0.65468751] | 1H NMR | 400 MHz | CDCl3 | 7.59-7.57 (m, 2H), 7.39-7.35 (m, 2H), 7.29-7.25 (m, 1H), 7.07-7.04 (m, 3H), 6.98-6.92 (m, 7H), 6.24 (s, 1H), 2.26 (s, 3H) | null | [('m', [], '2H', 7.59, 7.57), ('m', [], '2H', 7.39, 7.35), ('m', [], '1H', 7.29, 7.25), ('m', [], '3H', 7.07, 7.04), ('m', [], '7H', 6.98, 6.92), ('s', [], '1H', 6.24, 6.24), ('s', [], '3H', 2.26, 2.26)] | 21 | 9 | 19 |
10.1021_acs.orglett.3c02507 | C(OC(C)=O)(c1ccccc1)C(N)(c1ccccc1)c1ccccc1 | 15 | 15 | [0.43412313 0.3667969 0.56170895 0.45195315] | [0.14691699 0.50156252 0.84836274 0.65468751] | 13C NMR | 101 MHz | CDCl3 | 163.8, 146.7, 142.0, 137.7, 128.6, 128.2, 127.8, 127.4, 127.3 (2C), 127.2, 126.4, 89.9, 83.6, 14.4 | null | [(163.8, None, None), (146.7, None, None), (142.0, None, None), (137.7, None, None), (128.6, None, None), (128.2, None, None), (127.8, None, None), (127.4, None, None), (127.3, None, None), (127.2, None, None), (126.4, None, None), (89.9, None, None), (83.6, None, None), (14.4, None, None)] | 22 | 12 | 14 |
10.1021_acs.orglett.3c02507 | CSC(c1ccccc1)C(N)(c1ccccc1)c1ccccc1 | 16 | 16 | [0.43357079 0.09799805 0.56226124 0.18320313] | [0.14691699 0.23359376 0.84725811 0.38515626] | 1H NMR | 400 MHz | CDCl3 | 7.67-7.64 (m, 2H), 7.35-7.31 (m, 2H), 7.27-7.23 (m, 1H), 7.15-7.13 (m, 2H), 7.11-7.01 (m, 8H), 4.77 (s, 1H), 2.04 (s, 2H), 1.83 (s, 3H) | null | [('m', [], '2H', 7.67, 7.64), ('m', [], '2H', 7.35, 7.31), ('m', [], '1H', 7.27, 7.23), ('m', [], '2H', 7.15, 7.13), ('m', [], '8H', 7.11, 7.01), ('s', [], '1H', 4.77, 4.77), ('s', [], '2H', 2.04, 2.04), ('s', [], '3H', 1.83, 1.83)] | 21 | 9 | 21 |
10.1021_acs.orglett.3c02507 | CSC(c1ccccc1)C(N)(c1ccccc1)c1ccccc1 | 16 | 16 | [0.43357079 0.09799805 0.56226124 0.18320313] | [0.14691699 0.23359376 0.84725811 0.38515626] | 13C NMR | 101 MHz | CDCl3 | 146.3, 145.9, 137.8, 130.7, 127.9, 127.8, 127.7, 127.6, 127.2, 126.9, 126.7, 126.3, 64.9, 62.3, 15.3 | null | [(146.3, None, None), (145.9, None, None), (137.8, None, None), (130.7, None, None), (127.9, None, None), (127.8, None, None), (127.7, None, None), (127.6, None, None), (127.2, None, None), (126.9, None, None), (126.7, None, None), (126.3, None, None), (64.9, None, None), (62.3, None, None), (15.3, None, None)] | 21 | 11 | 15 |
10.1021_acs.orglett.3c02507 | NC(Cc1ccccc1)(c1ccccc1)c1ccccc1 | 17 | 17 | [0.43357079 0.23671876 0.56226124 0.32265626] | [0.14691699 0.37246095 0.84836274 0.49765627] | 1H NMR | 400 MHz | CDCl3 | 7.33 (d, J = 7.8 Hz, 4H), 7.27 (t, J = 7.6 Hz, 4H), 7.21-7.18 (m, 2H), 7.14-7.07 (m, 3H), 6.70 (d, J = 7.2 Hz, 2H), 3.56 (s, 2H), 1.73 (s, 2H) | null | [('d', ['7.8Hz'], '4H', 7.33, 7.33), ('t', ['7.6Hz'], '4H', 7.27, 7.27), ('m', [], '2H', 7.21, 7.18), ('m', [], '3H', 7.14, 7.07), ('d', ['7.2Hz'], '2H', 6.7, 6.7), ('s', [], '2H', 3.56, 3.56), ('s', [], '2H', 1.73, 1.73)] | 19 | 8 | 19 |
10.1021_acs.orglett.3c02507 | NC(Cc1ccccc1)(c1ccccc1)c1ccccc1 | 17 | 17 | [0.43357079 0.23671876 0.56226124 0.32265626] | [0.14691699 0.37246095 0.84836274 0.49765627] | 13C NMR | 101 MHz | CDCl3 | 148.2, 136.9, 130.9, 128.1, 127.8, 127.0, 126.5, 61.5, 49.0 | null | [(148.2, None, None), (136.9, None, None), (130.9, None, None), (128.1, None, None), (127.8, None, None), (127.0, None, None), (126.5, None, None), (61.5, None, None), (49.0, None, None)] | 20 | 10 | 9 |
10.1021_acs.orglett.3c02507 | NC(Cc1ccc(F)cc1)(c1ccccc1)c1ccccc1 | 17 | 17 | [0.42197211 0.67890629 0.57330763 0.76953132] | [0.14802163 0.82578131 0.84836274 0.89609381] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.25 (m, 8H), 7.23-7.19 (m, 2H), 6.80-6.76 (m, 2H), 6.66-6.63 (m, 2H), 3.52 (s, 2H), 1.99 (s, 2H) | null | [('m', [], '8H', 7.33, 7.25), ('m', [], '2H', 7.23, 7.19), ('m', [], '2H', 6.8, 6.76), ('m', [], '2H', 6.66, 6.63), ('s', [], '2H', 3.52, 3.52), ('s', [], '2H', 1.99, 1.99)] | 18 | 7 | 18 |
10.1021_acs.orglett.3c02507 | NC(Cc1ccc(F)cc1)(c1ccccc1)c1ccccc1 | 17 | 17 | [0.42197211 0.67890629 0.57330763 0.76953132] | [0.14802163 0.82578131 0.84836274 0.89609381] | 13C NMR | 101 MHz | CDCl3 | 163.1 (d, J = 245.4 Hz), 148.1, 132.6 (d, J = 3.0 Hz), 132.3 (d, J = 7.1 Hz), 128.2, 127.0, 126.7, 114.7 (d, J = 20.2 Hz), 61.5, 48.1 | null | [(163.1, 'd', 245.4), (148.1, None, None), (132.6, 'd', 3.0), (132.3, 'd', 7.1), (128.2, None, None), (127.0, None, None), (126.7, None, None), (114.7, 'd', 20.2), (61.5, None, None), (48.1, None, None)] | 20 | 10 | 10 |
10.1021_acs.orglett.3c02507 | NC(Cc1ccc(F)cc1)(c1ccccc1)c1ccccc1 | 17 | 17 | [0.42197211 0.67890629 0.57330763 0.76953132] | [0.14802163 0.82578131 0.84836274 0.89609381] | 19F NMR | 376 MHz | CDCl3 | -116.71 | null | [(-116.71, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.3c02507 | NC(Cc1ccc(Cl)cc1)(c1ccccc1)c1ccccc1 | 18 | 18 | [0.41755355 0.35468751 0.5777262 0.44531254] | [0.1474693 0.50156252 0.84836274 0.76562507] | 1H NMR | 400 MHz | CDCl3 | 7.32-7.25 (m, 8H), 7.22-7.18 (m, 2H), 7.07-7.04 (m, 2H), 6.63-6.60 (m, 2H), 3.51 (s, 2H), 1.72 (s, 2H) | null | [('m', [], '8H', 7.32, 7.25), ('m', [], '2H', 7.22, 7.18), ('m', [], '2H', 7.07, 7.04), ('m', [], '2H', 6.63, 6.6), ('s', [], '2H', 3.51, 3.51), ('s', [], '2H', 1.72, 1.72)] | 18 | 7 | 18 |
10.1021_acs.orglett.3c02507 | NC(Cc1ccc(Cl)cc1)(c1ccccc1)c1ccccc1 | 18 | 18 | [0.41755355 0.35468751 0.5777262 0.44531254] | [0.1474693 0.50156252 0.84836274 0.76562507] | 13C NMR | 101 MHz | CDCl3 | 148.0, 135.4, 132.5, 132.2, 128.2, 127.9, 127.0, 126.7, 61.5, 48.3 | null | [(148.0, None, None), (135.4, None, None), (132.5, None, None), (132.2, None, None), (128.2, None, None), (127.9, None, None), (127.0, None, None), (126.7, None, None), (61.5, None, None), (48.3, None, None)] | 20 | 10 | 10 |
10.1021_acs.orglett.3c02507 | NC(Cc1ccsc1)(c1ccccc1)c1ccccc1 | 19 | 19 | [0.43909399 0.09799805 0.56612752 0.18320313] | [0.14691699 0.23359376 0.84725811 0.38593751] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.37 (m, 4H), 7.31-7.27 (m, 4H), 7.25-7.20 (m, 2H), 7.05 (dd, J = 5.0, 2.9 Hz, 1H), 6.67 (d, J = 3.4 Hz, 1H), 6.30 (d, J = 5.0 Hz, 1H), 3.62 (s, 2H), 1.74 (s, 2H) | null | [('m', [], '4H', 7.39, 7.37), ('m', [], '4H', 7.31, 7.27), ('m', [], '2H', 7.25, 7.2), ('dd', ['5.0Hz', '2.9Hz'], '1H', 7.05, 7.05), ('d', ['3.4Hz'], '1H', 6.67, 6.67), ('d', ['5.0Hz'], '1H', 6.3, 6.3), ('s', [], '2H', 3.62, 3.62), ('s', [], '2H', 1.74, 1.74)] | 17 | 8 | 17 |
10.1021_acs.orglett.3c02507 | NC(Cc1ccsc1)(c1ccccc1)c1ccccc1 | 19 | 19 | [0.43909399 0.09799805 0.56612752 0.18320313] | [0.14691699 0.23359376 0.84725811 0.38593751] | 13C NMR | 101 MHz | CDCl3 | 148.2, 137.3, 129.9, 128.2, 127.0, 126.6, 124.6, 123.6, 61.2, 43.9 | null | [(148.2, None, None), (137.3, None, None), (129.9, None, None), (128.2, None, None), (127.0, None, None), (126.6, None, None), (124.6, None, None), (123.6, None, None), (61.2, None, None), (43.9, None, None)] | 18 | 10 | 10 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccccc1)C1C=CCC1 | 19 | 19 | [0.43412313 0.61015628 0.56170895 0.68906256] | [0.1474693 0.74257814 0.84781045 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 7.49-7.44 (m, 4H), 7.29-7.24 (m, 4H), 7.18-7.12 (m, 2H), 5.91-5.87 (m, 1H), 5.40-5.37 (m, 1H), 4.06-4.00 (m, 1H), 2.35-2.28 (m, 2H), 2.03-1.94 (m, 1H), 1.73-1.64 (m, 3H) | null | [('m', [], '4H', 7.49, 7.44), ('m', [], '4H', 7.29, 7.24), ('m', [], '2H', 7.18, 7.12), ('m', [], '1H', 5.91, 5.87), ('m', [], '1H', 5.4, 5.37), ('m', [], '1H', 4.06, 4.0), ('m', [], '2H', 2.35, 2.28), ('m', [], '1H', 2.03, 1.94), ('m', [], '3H', 1.73, 1.64)] | 19 | 9 | 19 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccccc1)C1C=CCC1 | 19 | 19 | [0.43412313 0.61015628 0.56170895 0.68906256] | [0.1474693 0.74257814 0.84781045 0.89531253] | 13C NMR | 101 MHz | CDCl3 | 148.6, 148.1, 134.5, 131.3, 128.2, 128.1, 127.0, 126.6, 126.2, 126.1, 63.3, 55.3, 32.9, 25.6 | null | [(148.6, None, None), (148.1, None, None), (134.5, None, None), (131.3, None, None), (128.2, None, None), (128.1, None, None), (127.0, None, None), (126.6, None, None), (126.2, None, None), (126.1, None, None), (63.3, None, None), (55.3, None, None), (32.9, None, None), (25.6, None, None)] | 18 | 10 | 14 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccccc1)C1C=CCCC1 | 20 | 20 | [0.43357079 0.28359376 0.56170895 0.36835938] | [0.1474693 0.41875003 0.84781045 0.57031254] | 1H NMR | 400 MHz | CDCl3 | 7.56 (d, J = 7.9 Hz, 2H), 7.44 (d, J = 7.9 Hz, 2H), 7.30-7.23 (m, 4H), 7.17-7.10 (m, 2H), 5.86-5.81 (m, 1H), 5.54-5.50 (m, 1H), 3.46-3.42 (m, 1H), 2.05-1.91 (m, 2H), 1.78-1.74 (m, 3H), 1.62-1.44 (m, 2H), 1.32-1.22 (m, 1H) | null | [('d', ['7.9Hz'], '2H', 7.56, 7.56), ('d', ['7.9Hz'], '2H', 7.44, 7.44), ('m', [], '4H', 7.3, 7.23), ('m', [], '2H', 7.17, 7.1), ('m', [], '1H', 5.86, 5.81), ('m', [], '1H', 5.54, 5.5), ('m', [], '1H', 3.46, 3.42), ('m', [], '2H', 2.05, 1.91), ('m', [], '3H', 1.78, 1.74), ('m', [], '2H', 1.62, 1.44), ('m', [], '1H', 1.... | 21 | 10 | 21 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccccc1)C1C=CCCC1 | 20 | 20 | [0.43357079 0.28359376 0.56170895 0.36835938] | [0.1474693 0.41875003 0.84781045 0.57031254] | 13C NMR | 101 MHz | CDCl3 | 147.7, 147.3, 131.3, 128.3, 128.2 (2C), 126.9, 126.3, 126.2, 126.0, 63.0, 43.9, 25.4, 24.4, 22.6 | null | [(147.7, None, None), (147.3, None, None), (131.3, None, None), (128.3, None, None), (128.2, None, None), (126.9, None, None), (126.3, None, None), (126.2, None, None), (126.0, None, None), (63.0, None, None), (43.9, None, None), (25.4, None, None), (24.4, None, None), (22.6, None, None)] | 19 | 11 | 14 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccccc1)C(O)c1ccccc1 | 21 | 21 | [0.43136153 0.68125006 0.56391821 0.76718756] | [0.14802163 0.81640632 0.84725811 0.88671882] | 1H NMR | 400 MHz | CDCl3 | 7.60 (d, J = 7.9 Hz, 2H), 7.36-7.32 (m, 2H), 7.27-7.24 (m, 1H), 7.16-7.06 (m, 8H), 6.89 (d, J = 7.5 Hz, 2H), 5.63 (s, 1H), 3.16 (s, 1H), 1.89 (s, 2H) | null | [('d', ['7.9Hz'], '2H', 7.6, 7.6), ('m', [], '2H', 7.36, 7.32), ('m', [], '1H', 7.27, 7.24), ('m', [], '8H', 7.16, 7.06), ('d', ['7.5Hz'], '2H', 6.89, 6.89), ('s', [], '1H', 5.63, 5.63), ('s', [], '1H', 3.16, 3.16), ('s', [], '2H', 1.89, 1.89)] | 19 | 9 | 19 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccccc1)C(O)c1ccccc1 | 21 | 21 | [0.43136153 0.68125006 0.56391821 0.76718756] | [0.14802163 0.81640632 0.84725811 0.88671882] | 13C NMR | 101 MHz | CDCl3 | 146.0, 145.5, 139.9, 128.4, 128.0, 127.9 (2C), 127.5 (2C), 127.0, 126.9, 126.6, 77.6, 65.8 | null | [(146.0, None, None), (145.5, None, None), (139.9, None, None), (128.4, None, None), (128.0, None, None), (127.9, None, None), (127.5, None, None), (127.0, None, None), (126.9, None, None), (126.6, None, None), (77.6, None, None), (65.8, None, None)] | 20 | 10 | 12 |
10.1021_acs.orglett.3c02507 | C(F)(F)(F)c1ccc(C(O)C(N)(c2ccccc2)c2ccccc2)cc1 | 22 | 22 | [0.41423964 0.34570316 0.58214476 0.43632815] | [0.1474693 0.49296878 0.84836274 0.67187507] | 1H NMR | 400 MHz | CDCl3 | 7.60 (d, J = 7.9 Hz, 2H), 7.39-7.25 (m, 5H), 7.19-7.12 (m, 3H), 7.07-7.05 (m, 2H), 7.00 (d, J = 8.1 Hz, 2H), 5.68 (s, 1H), 3.36 (s, 1H), 1.88 (s, 2H) | null | [('d', ['7.9Hz'], '2H', 7.6, 7.6), ('m', [], '5H', 7.39, 7.25), ('m', [], '3H', 7.19, 7.12), ('m', [], '2H', 7.07, 7.05), ('d', ['8.1Hz'], '2H', 7.0, 7.0), ('s', [], '1H', 5.68, 5.68), ('s', [], '1H', 3.36, 3.36), ('s', [], '2H', 1.88, 1.88)] | 18 | 8 | 18 |
10.1021_acs.orglett.3c02507 | C(F)(F)(F)c1ccc(C(O)C(N)(c2ccccc2)c2ccccc2)cc1 | 22 | 22 | [0.41423964 0.34570316 0.58214476 0.43632815] | [0.1474693 0.49296878 0.84836274 0.67187507] | 13C NMR | 101 MHz | CDCl3 | 145.8, 145.0, 144.1, 129.8 (q, J = 32.3 Hz), 128.7, 128.3, 128.1, 127.7, 127.3, 127.0, 126.8, 125.6 (q, J = 272.7 Hz), 124.3 (q, J = 4.0 Hz), 77.2, 66.0 | null | [(145.8, None, None), (145.0, None, None), (144.1, None, None), (129.8, 'q', 32.3), (128.7, None, None), (128.3, None, None), (128.1, None, None), (127.7, None, None), (127.3, None, None), (127.0, None, None), (126.8, None, None), (125.6, 'q', 272.7), (124.3, 'q', 4.0), (77.2, None, None), (66.0, None, None)] | 21 | 11 | 15 |
10.1021_acs.orglett.3c02507 | C(F)(F)(F)c1ccc(C(O)C(N)(c2ccccc2)c2ccccc2)cc1 | 22 | 22 | [0.41423964 0.34570316 0.58214476 0.43632815] | [0.1474693 0.49296878 0.84836274 0.67187507] | 19F NMR | 376 MHz | CDCl3 | -62.45 | null | [(-62.45, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccccc1)C(O)c1cccs1 | 23 | 23 | [0.4330185 0.09794922 0.56226124 0.18154298] | [0.1474693 0.23320314 0.84781045 0.41210941] | 1H NMR | 400 MHz | CDCl3 | 7.62 (d, J = 7.2 Hz, 2H), 7.37-7.33 (m, 2H), 7.29-7.25 (m, 3H), 7.24-7.20 (m, 2H), 7.18-7.14 (m, 1H), 7.11 (dd, J = 5.1, 1.3 Hz, 1H), 6.78 (dd, J = 5.0, 3.5 Hz, 1H), 6.46 (d, J = 3.7 Hz, 1H), 5.95 (s, 1H), 3.24 (s, 1H), 2.04 (s, 2H) | null | [('d', ['7.2Hz'], '2H', 7.62, 7.62), ('m', [], '2H', 7.37, 7.33), ('m', [], '3H', 7.29, 7.25), ('m', [], '2H', 7.24, 7.2), ('m', [], '1H', 7.18, 7.14), ('dd', ['5.1Hz', '1.3Hz'], '1H', 7.11, 7.11), ('dd', ['5.0Hz', '3.5Hz'], '1H', 6.78, 6.78), ('d', ['3.7Hz'], '1H', 6.46, 6.46), ('s', [], '1H', 5.95, 5.95), ('s', [], '... | 17 | 9 | 17 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccccc1)C(O)c1cccs1 | 23 | 23 | [0.4330185 0.09794922 0.56226124 0.18154298] | [0.1474693 0.23320314 0.84781045 0.41210941] | 13C NMR | 101 MHz | CDCl3 | 145.8, 145.3, 143.7, 128.6, 128.2, 127.5, 127.1, 126.9, 126.7, 126.2, 125.9, 125.1, 75.0, 65.7 | null | [(145.8, None, None), (145.3, None, None), (143.7, None, None), (128.6, None, None), (128.2, None, None), (127.5, None, None), (127.1, None, None), (126.9, None, None), (126.7, None, None), (126.2, None, None), (125.9, None, None), (125.1, None, None), (75.0, None, None), (65.7, None, None)] | 18 | 10 | 14 |
10.1021_acs.orglett.3c02507 | C(F)(F)(F)c1cccc(C(N)(c2cccc(C(F)(F)F)c2)C(OC)c2ccccc2)c1 | 23 | 23 | [0.39325148 0.67265628 0.60313291 0.75703129] | [0.14802163 0.80703126 0.84891508 0.90546879] | 1H NMR | 400 MHz | CDCl3 | 7.75 (s, 1H), 7.63 (d, J = 7.9 Hz, 1H), 7.53 (d, J = 7.7 Hz, 1H), 7.46-7.39 (m, 2H), 7.33 (s, 1H), 7.30-7.26 (m, 1H), 7.24-7.19 (m, 2H), 7.16-7.12 (m, 2H), 6.83-6.81 (m, 2H), 5.05 (s, 1H), 3.32 (s, 3H), 1.92 (s, 2H) | null | [('s', [], '1H', 7.75, 7.75), ('d', ['7.9Hz'], '1H', 7.63, 7.63), ('d', ['7.7Hz'], '1H', 7.53, 7.53), ('m', [], '2H', 7.46, 7.39), ('s', [], '1H', 7.33, 7.33), ('m', [], '1H', 7.3, 7.26), ('m', [], '2H', 7.24, 7.19), ('m', [], '2H', 7.16, 7.12), ('m', [], '2H', 6.83, 6.81), ('s', [], '1H', 5.05, 5.05), ('s', [], '3H', ... | 19 | 10 | 19 |
10.1021_acs.orglett.3c02507 | C(F)(F)(F)c1cccc(C(N)(c2cccc(C(F)(F)F)c2)C(OC)c2ccccc2)c1 | 23 | 23 | [0.39325148 0.67265628 0.60313291 0.75703129] | [0.14802163 0.80703126 0.84891508 0.90546879] | 13C NMR | 101 MHz | CDCl3 | 147.1, 146.2, 135.8, 131.8 (q, J = 1.0 Hz), 130.9 (q, J = 2.0 Hz), 130.5 (q, J = 32.3 Hz), 130.4 (q, J = 32.3 Hz), 128.8, 128.5, 128.4, 128.2, 127.8, 125.8 (q, J = 272.7 Hz), 125.5 (q, J = 273.7 Hz), 124.7 (q, J = 4.0 Hz), 124.0 (q, J = 4.0 Hz), 123.9 (q, J = 4.0 Hz), 123.8 (q, J = 4.0 Hz), 87.2, 65.3, 56.7 | null | [(147.1, None, None), (146.2, None, None), (135.8, None, None), (131.8, 'q', 1.0), (130.9, 'q', 2.0), (130.5, 'q', 32.3), (130.4, 'q', 32.3), (128.8, None, None), (128.5, None, None), (128.4, None, None), (128.2, None, None), (127.8, None, None), (125.8, 'q', 272.7), (125.5, 'q', 273.7), (124.7, 'q', 4.0), (124.0, 'q',... | 23 | 14 | 21 |
10.1021_acs.orglett.3c02507 | C(F)(F)(F)c1cccc(C(N)(c2cccc(C(F)(F)F)c2)C(OC)c2ccccc2)c1 | 23 | 23 | [0.39325148 0.67265628 0.60313291 0.75703129] | [0.14802163 0.80703126 0.84891508 0.90546879] | 19F NMR | 376 MHz | CDCl3 | -62.42,-62.61 | null | [(-62.42, None, None), (-62.61, None, None)] | 6 | 1 | 2 |
10.1021_acs.orglett.3c02507 | O(C)c1ccc(C(N)(c2ccc(OC)cc2)C(OC)c2ccccc2)cc1 | 24 | 24 | [0.38607135 0.46523439 0.61031308 0.55585942] | [0.14802163 0.61250004 0.84725811 0.76562507] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.36 (m, 2H), 7.18-7.10 (m, 3H), 6.96-6.93 (m, 2H), 6.87-6.82 (m, 4H), 6.67-6.63 (m, 2H), 5.00 (s, 1H), 3.78 (s, 3H), 3.70 (s, 3H), 3.28 (s, 3H), 1.89 (s, 2H) | null | [('m', [], '2H', 7.4, 7.36), ('m', [], '3H', 7.18, 7.1), ('m', [], '2H', 6.96, 6.93), ('m', [], '4H', 6.87, 6.82), ('m', [], '2H', 6.67, 6.63), ('s', [], '1H', 5.0, 5.0), ('s', [], '3H', 3.78, 3.78), ('s', [], '3H', 3.7, 3.7), ('s', [], '3H', 3.28, 3.28), ('s', [], '2H', 1.89, 1.89)] | 25 | 9 | 25 |
10.1021_acs.orglett.3c02507 | O(C)c1ccc(C(N)(c2ccc(OC)cc2)C(OC)c2ccccc2)cc1 | 24 | 24 | [0.38607135 0.46523439 0.61031308 0.55585942] | [0.14802163 0.61250004 0.84725811 0.76562507] | 13C NMR | 101 MHz | CDCl3 | 158.0, 157.9, 139.2, 138.3, 137.1, 129.0 (2C), 128.2, 127.5, 127.4, 113.1, 113.0, 87.7, 64.3, 56.6, 55.2 (2C) | null | [(158.0, None, None), (157.9, None, None), (139.2, None, None), (138.3, None, None), (137.1, None, None), (129.0, None, None), (128.2, None, None), (127.5, None, None), (127.4, None, None), (113.1, None, None), (113.0, None, None), (87.7, None, None), (64.3, None, None), (56.6, None, None), (55.2, None, None)] | 23 | 12 | 15 |
10.1021_acs.orglett.3c02507 | O(C)C(c1ccccc1)C1(N)c2ccccc2Oc2ccccc21 | 25 | 25 | [0.43357079 0.15957033 0.56170895 0.25019532] | [0.1474693 0.30703126 0.84781045 0.46015626] | 1H NMR | 400 MHz | CDCl3 | 7.90 (d, J = 7.8 Hz, 1H), 7.68 (d, J = 7.9 Hz, 1H), 7.26-7.10 (m, 5H), 6.96-6.92 (m, 2H), 6.81-6.78 (m, 2H), 6.29 (d, J = 7.2 Hz, 2H), 4.25 (s, 1H), 3.18 (s, 3H), 2.40 (s, 2H) | null | [('d', ['7.8Hz'], '1H', 7.9, 7.9), ('d', ['7.9Hz'], '1H', 7.68, 7.68), ('m', [], '5H', 7.26, 7.1), ('m', [], '2H', 6.96, 6.92), ('m', [], '2H', 6.81, 6.78), ('d', ['7.2Hz'], '2H', 6.29, 6.29), ('s', [], '1H', 4.25, 4.25), ('s', [], '3H', 3.18, 3.18), ('s', [], '2H', 2.4, 2.4)] | 19 | 10 | 19 |
10.1021_acs.orglett.3c02507 | O(C)C(c1ccccc1)C1(N)c2ccccc2Oc2ccccc21 | 25 | 25 | [0.43357079 0.15957033 0.56170895 0.25019532] | [0.1474693 0.30703126 0.84781045 0.46015626] | 13C NMR | 151 MHz | CDCl3 | 151.8, 151.3, 136.6, 128.7, 128.4 (2C), 128.1, 127.8, 127.7, 127.0, 125.7, 125.4, 122.7, 122.4, 115.8, 115.4, 92.0, 57.4, 57.1 | null | [(151.8, None, None), (151.3, None, None), (136.6, None, None), (128.7, None, None), (128.4, None, None), (128.1, None, None), (127.8, None, None), (127.7, None, None), (127.0, None, None), (125.7, None, None), (125.4, None, None), (122.7, None, None), (122.4, None, None), (115.8, None, None), (115.4, None, None), (92.... | 21 | 13 | 18 |
10.1021_acs.orglett.3c02507 | CCC(c1ccccc1)P1(N)(c2ccc(Br)cc2)OCCO1 | 34 | 34 | [0.41203035 0.10410157 0.58380173 0.19433596] | [0.1474693 0.25156252 0.84946742 0.40468751] | 1H NMR | 400 MHz | CDCl3 | 7.28-7.21 (m, 7H), 6.92 (d, J = 8.2 Hz, 2H), 3.96-3.84 (m, 2H), 3.70-3.62 (m, 2H), 2.32-2.22 (m, 1H), 1.83-1.72 (m, 3H), 0.69 (t, J = 7.5 Hz, 3H) | null | [('m', [], '7H', 7.28, 7.21), ('d', ['8.2Hz'], '2H', 6.92, 6.92), ('m', [], '2H', 3.96, 3.84), ('m', [], '2H', 3.7, 3.62), ('m', [], '1H', 2.32, 2.22), ('m', [], '3H', 1.83, 1.72), ('t', ['7.5Hz'], '3H', 0.69, 0.69)] | 21 | 10 | 20 |
10.1021_acs.orglett.3c02507 | CCC(c1ccccc1)P1(N)(c2ccc(Br)cc2)OCCO1 | 34 | 34 | [0.41203035 0.10410157 0.58380173 0.19433596] | [0.1474693 0.25156252 0.84946742 0.40468751] | 13C NMR | 151 MHz | CDCl3 | 140.7, 138.7, 130.1, 128.3, 127.3, 126.6, 122.2, 112.8, 65.3, 65.0, 64.2, 28.1, 7.9 | null | [(140.7, None, None), (138.7, None, None), (130.1, None, None), (128.3, None, None), (127.3, None, None), (126.6, None, None), (122.2, None, None), (112.8, None, None), (65.3, None, None), (65.0, None, None), (64.2, None, None), (28.1, None, None), (7.9, None, None)] | 17 | 12 | 13 |
10.1021_acs.orglett.3c02507 | CC(C)C(N)(c1ccccc1)[PH]1(c2ccc(Br)cc2)OCCO1 | 35 | 35 | [0.41203035 0.38203126 0.58435402 0.47265629] | [0.1474693 0.52968751 0.84781045 0.68125006] | 1H NMR | 400 MHz | CDCl3 | 7.26-7.12 (m, 7H), 6.90 (d, J = 8.4 Hz, 2H), 4.10 (q, J = 7.3 Hz, 1H), 3.97 (q, J = 7.3 Hz, 1H), 3.69 (q, J = 7.7 Hz, 1H), 3.53 (q, J = 7.7 Hz, 1H), 2.67-2.59 (m, 1H), 1.71 (s, 2H), 1.21 (d, J = 6.6 Hz, 3H), 0.58 (d, J = 6.7 Hz, 3H) | null | [('m', [], '7H', 7.26, 7.12), ('d', ['8.4Hz'], '2H', 6.9, 6.9), ('q', ['7.3Hz'], '1H', 4.1, 4.1), ('q', ['7.3Hz'], '1H', 3.97, 3.97), ('q', ['7.7Hz'], '1H', 3.69, 3.69), ('q', ['7.7Hz'], '1H', 3.53, 3.53), ('m', [], '1H', 2.67, 2.59), ('s', [], '2H', 1.71, 1.71), ('d', ['6.6Hz'], '3H', 1.21, 1.21), ('d', ['6.7Hz'], '3H... | 23 | 10 | 22 |
10.1021_acs.orglett.3c02507 | CC(C)C(N)(c1ccccc1)[PH]1(c2ccc(Br)cc2)OCCO1 | 35 | 35 | [0.41203035 0.38203126 0.58435402 0.47265629] | [0.1474693 0.52968751 0.84781045 0.68125006] | 13C NMR | 101 MHz | CDCl3 | 142.8, 138.9, 130.2, 130.0, 127.6, 127.2, 126.4, 121.9, 113.5, 65.7, 65.3, 63.1, 32.6, 19.5, 18.6 | null | [(142.8, None, None), (138.9, None, None), (130.2, None, None), (130.0, None, None), (127.6, None, None), (127.2, None, None), (126.4, None, None), (121.9, None, None), (113.5, None, None), (65.7, None, None), (65.3, None, None), (63.1, None, None), (32.6, None, None), (19.5, None, None), (18.6, None, None)] | 18 | 12 | 15 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(C1CCCCC1)C1(c2ccc(Br)cc2)OCCO1 | 36 | 36 | [0.41203035 0.10410157 0.58380173 0.19433596] | [0.1474693 0.25156252 0.84836274 0.40468751] | 1H NMR | 600 MHz | CDCl3 | 7.24 (d, J = 8.9 Hz, 2H), 7.16-7.12 (m, 5H), 6.90 (d, J = 8.1 Hz, 2H), 4.10-4.07 (m, 1H), 3.97-3.94 (m, 1H), 3.71-3.67 (m, 1H), 3.53-3.49 (m, 1H), 2.45 (d, J = 12.4 Hz, 1H), 2.12 (t, J = 11.6 Hz, 1H), 1.86-1.83 (m, 1H), 1.77 (s, 2H), 1.63-1.56 (m, 2H), 1.33-1.30 (m, 1H), 1.27-1.22 (m, 1H), 1.16-1.06 (m, 3H), 0.96-0.87 ... | null | [('d', ['8.9Hz'], '2H', 7.24, 7.24), ('m', [], '5H', 7.16, 7.12), ('d', ['8.1Hz'], '2H', 6.9, 6.9), ('m', [], '1H', 4.1, 4.07), ('m', [], '1H', 3.97, 3.94), ('m', [], '1H', 3.71, 3.67), ('m', [], '1H', 3.53, 3.49), ('d', ['12.4Hz'], '1H', 2.45, 2.45), ('t', ['11.6Hz'], '1H', 2.12, 2.12), ('m', [], '1H', 1.86, 1.83), ('... | 26 | 11 | 26 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(C1CCCCC1)C1(c2ccc(Br)cc2)OCCO1 | 36 | 36 | [0.41203035 0.10410157 0.58380173 0.19433596] | [0.1474693 0.25156252 0.84836274 0.40468751] | 13C NMR | 151 MHz | CDCl3 | 142.5, 138.9, 130.2, 130.1, 127.6, 127.2, 126.3, 122.0, 113.7, 66.2, 65.3, 63.1, 43.6, 28.6, 28.5, 27.2 (2C), 26.8 | null | [(142.5, None, None), (138.9, None, None), (130.2, None, None), (130.1, None, None), (127.6, None, None), (127.2, None, None), (126.3, None, None), (122.0, None, None), (113.7, None, None), (66.2, None, None), (65.3, None, None), (63.1, None, None), (43.6, None, None), (28.6, None, None), (28.5, None, None), (27.2, Non... | 22 | 15 | 17 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccc(Br)cc1)C1(c2cccs2)OCCO1 | 37 | 37 | [0.40982107 0.10390626 0.58656333 0.19414064] | [0.1474693 0.25156252 0.84836274 0.40468751] | 1H NMR | 400 MHz | CDCl3 | 7.53-7.51 (m, 2H), 7.25-7.20 (m, 6H), 7.06 (d, J = 3.8 Hz, 1H), 6.98 (d, J = 8.5 Hz, 2H), 6.92 (dd, J = 5.1, 3.7 Hz, 1H), 4.07-4.02 (m, 2H), 3.76-3.70 (m, 2H), 2.14 (s, 2H) | null | [('m', [], '2H', 7.53, 7.51), ('m', [], '6H', 7.25, 7.2), ('d', ['3.8Hz'], '1H', 7.06, 7.06), ('d', ['8.5Hz'], '2H', 6.98, 6.98), ('dd', ['5.1Hz', '3.7Hz'], '1H', 6.92, 6.92), ('m', [], '2H', 4.07, 4.02), ('m', [], '2H', 3.76, 3.7), ('s', [], '2H', 2.14, 2.14)] | 18 | 10 | 18 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccc(Br)cc1)C1(c2cccs2)OCCO1 | 37 | 37 | [0.40982107 0.10390626 0.58656333 0.19414064] | [0.1474693 0.25156252 0.84836274 0.40468751] | 13C NMR | 151 MHz | CDCl3 | 150.0, 141.7, 137.8, 130.4, 130.2, 128.3, 127.4 (2C), 126.7, 126.0, 125.0, 122.5, 112.9, 66.3, 65.3, 64.5 | null | [(150.0, None, None), (141.7, None, None), (137.8, None, None), (130.4, None, None), (130.2, None, None), (128.3, None, None), (127.4, None, None), (126.7, None, None), (126.0, None, None), (125.0, None, None), (122.5, None, None), (112.9, None, None), (66.3, None, None), (65.3, None, None), (64.5, None, None)] | 20 | 15 | 15 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccc(Br)cc1)C1(c2ccccn2)OCCO1 | 37 | 37 | [0.41147804 0.66953131 0.58380173 0.76015626] | [0.14802163 0.81640632 0.84781045 0.88671882] | 1H NMR | 400 MHz | CDCl3 | 8.50 (d, J = 4.8 Hz, 1H), 7.76 (d, J = 8.1 Hz, 1H), 7.66 (d, J = 6.6 Hz, 2H), 7.60-7.55 (m, 1H), 7.27-7.18 (m, 5H), 7.13-7.09 (m, 3H), 3.95-3.90 (m, 1H), 3.86-3.80 (m, 1H), 3.75-3.66 (m, 2H), 2.53 (s, 2H) | null | [('d', ['4.8Hz'], '1H', 8.5, 8.5), ('d', ['8.1Hz'], '1H', 7.76, 7.76), ('d', ['6.6Hz'], '2H', 7.66, 7.66), ('m', [], '1H', 7.6, 7.55), ('m', [], '5H', 7.27, 7.18), ('m', [], '3H', 7.13, 7.09), ('m', [], '1H', 3.95, 3.9), ('m', [], '1H', 3.86, 3.8), ('m', [], '2H', 3.75, 3.66), ('s', [], '2H', 2.53, 2.53)] | 19 | 11 | 19 |
10.1021_acs.orglett.3c02507 | NC(c1ccccc1)(c1ccc(Br)cc1)C1(c2ccccn2)OCCO1 | 37 | 37 | [0.41147804 0.66953131 0.58380173 0.76015626] | [0.14802163 0.81640632 0.84781045 0.88671882] | 13C NMR | 151 MHz | CDCl3 | 161.9, 148.1, 143.3, 138.8, 135.5, 130.5, 130.2, 128.9, 127.5, 127.0, 124.0, 122.3, 121.9, 113.1, 68.2, 64.9, 64.6 | null | [(161.9, None, None), (148.1, None, None), (143.3, None, None), (138.8, None, None), (135.5, None, None), (130.5, None, None), (130.2, None, None), (128.9, None, None), (127.5, None, None), (127.0, None, None), (124.0, None, None), (122.3, None, None), (121.9, None, None), (113.1, None, None), (68.2, None, None), (64.9... | 21 | 16 | 17 |
10.1021_acs.orglett.3c02507 | c1(C2=NC(c3ccccc3)(c3ccccc3)C(c3ccccc3)O2)ccccc1 | 39 | 39 | [0.43798936 0.46484379 0.55784273 0.51796876] | [0.14691699 0.57500003 0.84946742 0.72890626] | 1H NMR | 400 MHz | CDCl3 | 8.20 (d, J = 7.3 Hz, 2H), 7.69 (d, J = 7.8 Hz, 2H), 7.55-7.45 (m, 3H), 7.40-7.36 (m, 2H), 7.29-7.26 (m, 1H), 7.08-7.06 (m, 3H), 7.03-7.02 (m, 4H), 6.98-6.93 (m, 3H), 6.40 (s, 1H) | null | [('d', ['7.3Hz'], '2H', 8.2, 8.2), ('d', ['7.8Hz'], '2H', 7.69, 7.69), ('m', [], '3H', 7.55, 7.45), ('m', [], '2H', 7.4, 7.36), ('m', [], '1H', 7.29, 7.26), ('m', [], '3H', 7.08, 7.06), ('m', [], '4H', 7.03, 7.02), ('m', [], '3H', 6.98, 6.93), ('s', [], '1H', 6.4, 6.4)] | 21 | 10 | 21 |
10.1021_acs.orglett.3c02507 | c1(C2=NC(c3ccccc3)(c3ccccc3)C(c3ccccc3)O2)ccccc1 | 39 | 39 | [0.43798936 0.46484379 0.55784273 0.51796876] | [0.14691699 0.57500003 0.84946742 0.72890626] | 13C NMR | 101 MHz | CDCl3 | 162.6, 146.8, 142.0, 137.9, 131.8, 128.9, 128.6, 128.4, 127.9, 127.6, 127.4, 127.3, 126.4, 90.4, 83.9 | null | [(162.6, None, None), (146.8, None, None), (142.0, None, None), (137.9, None, None), (131.8, None, None), (128.9, None, None), (128.6, None, None), (128.4, None, None), (127.9, None, None), (127.6, None, None), (127.4, None, None), (127.3, None, None), (126.4, None, None), (90.4, None, None), (83.9, None, None)] | 27 | 15 | 15 |
10.1021_acs.orglett.3c02507 | C1(c2ccccc2)OC(c2ccccn2)=NC1(c1ccccc1)c1ccccc1 | 40 | 40 | [0.42859994 0.40703128 0.56778444 0.48437504] | [0.14691699 0.53828129 0.84946742 0.71796879] | 1H NMR | 400 MHz | CDCl3 | 8.80 (d, J = 5.3 Hz, 1H), 8.31 (d, J = 7.9 Hz, 1H), 7.85-7.81 (m, 1H), 7.71 (d, J = 8.1 Hz, 2H), 7.46-7.36 (m, 3H), 7.30-7.25 (m, 1H), 7.08-7.03 (m, 7H), 7.00-6.97 (m, 3H), 6.50 (s, 1H) | null | [('d', ['5.3Hz'], '1H', 8.8, 8.8), ('d', ['7.9Hz'], '1H', 8.31, 8.31), ('m', [], '1H', 7.85, 7.81), ('d', ['8.1Hz'], '2H', 7.71, 7.71), ('m', [], '3H', 7.46, 7.36), ('m', [], '1H', 7.3, 7.25), ('m', [], '7H', 7.08, 7.03), ('m', [], '3H', 7.0, 6.97), ('s', [], '1H', 6.5, 6.5)] | 20 | 11 | 20 |
10.1021_acs.orglett.3c02507 | C1(c2ccccc2)OC(c2ccccn2)=NC1(c1ccccc1)c1ccccc1 | 40 | 40 | [0.42859994 0.40703128 0.56778444 0.48437504] | [0.14691699 0.53828129 0.84946742 0.71796879] | 13C NMR | 101 MHz | CDCl3 | 161.8, 150.2, 146.9, 146.4, 141.7, 137.3, 136.8, 128.6, 128.4, 127.9, 127.8, 127.7, 127.4, 127.3 (2C), 126.5, 126.0, 124.7, 90.9, 84.1 | null | [(161.8, None, None), (150.2, None, None), (146.9, None, None), (146.4, None, None), (141.7, None, None), (137.3, None, None), (136.8, None, None), (128.6, None, None), (128.4, None, None), (127.9, None, None), (127.8, None, None), (127.7, None, None), (127.4, None, None), (127.3, None, None), (126.5, None, None), (126... | 26 | 16 | 19 |
10.1021_acs.orglett.3c02507 | C1(c2ccccc2)NC1(c1ccccc1)c1ccccc1 | 41 | 41 | [0.44793112 0.35664063 0.54845325 0.4058594 ] | [0.14802163 0.45390628 0.84836274 0.55156253] | 1H NMR | 400 MHz | CDCl3 | 7.38-7.35 (m, 2H), 7.32-7.28 (m, 2H), 7.25-7.21 (m, 3H), 7.13-7.03 (m, 8H), 3.86 (s, 1H), 1.77 (s, 1H) | null | [('m', [], '2H', 7.38, 7.35), ('m', [], '2H', 7.32, 7.28), ('m', [], '3H', 7.25, 7.21), ('m', [], '8H', 7.13, 7.03), ('s', [], '1H', 3.86, 3.86), ('s', [], '1H', 1.77, 1.77)] | 17 | 8 | 17 |
10.1021_acs.orglett.3c02507 | C1(c2ccccc2)NC1(c1ccccc1)c1ccccc1 | 41 | 41 | [0.44793112 0.35664063 0.54845325 0.4058594 ] | [0.14802163 0.45390628 0.84836274 0.55156253] | 13C NMR | 101 MHz | CDCl3 | 144.4, 138.4, 137.1, 129.8, 128.7, 127.8, 127.7, 127.5, 127.4, 127.1, 126.8 (2C), 52.4, 46.9 | null | [(144.4, None, None), (138.4, None, None), (137.1, None, None), (129.8, None, None), (128.7, None, None), (127.8, None, None), (127.7, None, None), (127.5, None, None), (127.4, None, None), (127.1, None, None), (126.8, None, None), (52.4, None, None), (46.9, None, None)] | 20 | 10 | 13 |
10.1021_acs.orglett.3c02507 | C1(c2ccccc2)OC(=O)NC1(c1ccccc1)c1ccccc1 | 42 | 42 | [0.44406489 0.13222657 0.55121485 0.18652346] | [0.14802163 0.24140626 0.84946742 0.36757814] | 1H NMR | 400 MHz | CDCl3 | 7.51-7.36 (m, 5H), 7.15-6.99 (m, 8H), 6.93-6.91 (m, 2H), 6.75 (s, 1H), 6.35 (s, 1H) | null | [('m', [], '5H', 7.51, 7.36), ('m', [], '8H', 7.15, 6.99), ('m', [], '2H', 6.93, 6.91), ('s', [], '1H', 6.75, 6.75), ('s', [], '1H', 6.35, 6.35)] | 17 | 8 | 17 |
10.1021_acs.orglett.3c02507 | C1(c2ccccc2)OC(=O)NC1(c1ccccc1)c1ccccc1 | 42 | 42 | [0.44406489 0.13222657 0.55121485 0.18652346] | [0.14802163 0.24140626 0.84946742 0.36757814] | 13C NMR | 101 MHz | CDCl3 | 158.7, 143.6, 139.2, 135.4, 129.1, 128.6, 128.4, 128.0, 127.8, 127.7, 127.5, 126.9, 86.8, 71.4 | null | [(158.7, None, None), (143.6, None, None), (139.2, None, None), (135.4, None, None), (129.1, None, None), (128.6, None, None), (128.4, None, None), (128.0, None, None), (127.8, None, None), (127.7, None, None), (127.5, None, None), (126.9, None, None), (86.8, None, None), (71.4, None, None)] | 21 | 11 | 14 |
10.1002_anie.202402843 | C[C@@]1(/C=C/CBr)c2c(cccc2)C(=O)N(Cc2ccccc2)C1 | 5 | 5 | [0.58214476 0.26796876 0.6903994 0.33593754] | [0.1474693 0.36660158 0.84946742 0.53046879] | 1H NMR | 400 MHz | CDCl3 | 8.20 (dd, J = 7.7, 1.5 Hz, 1H), 7.49 (td, J = 7.6, 1.6 Hz, 1H), 7.44-7.27 (m, 6H), 7.19 (dd, J = 7.7, 1.3 Hz, 1H), 5.62 (dt, J = 15.3, 1.1 Hz, 1H), 5.39 (dt, J = 15.2, 7.5 Hz, 1H), 4.92 (d, J = 14.5 Hz, 1H), 4.58 (d, J = 14.5 Hz, 1H), 3.80 (qdd, J = 10.2, 7.4, 1.0 Hz, 2H), 3.33 (d, J = 12.0 Hz, 1H), 3.29 (d, J = 12.0 H... | null | [('dd', ['7.7Hz', '1.5Hz'], '1H', 8.2, 8.2), ('td', ['7.6Hz', '1.6Hz'], '1H', 7.49, 7.49), ('m', [], '6H', 7.44, 7.27), ('dd', ['7.7Hz', '1.3Hz'], '1H', 7.19, 7.19), ('dt', ['15.3Hz', '1.1Hz'], '1H', 5.62, 5.62), ('dt', ['15.2Hz', '7.5Hz'], '1H', 5.39, 5.39), ('d', ['14.5Hz'], '1H', 4.92, 4.92), ('d', ['14.5Hz'], '1H',... | 20 | 13 | 20 |
10.1002_anie.202402843 | C[C@@]1(/C=C/CBr)c2c(cccc2)C(=O)N(Cc2ccccc2)C1 | 5 | 5 | [0.58214476 0.26796876 0.6903994 0.33593754] | [0.1474693 0.36660158 0.84946742 0.53046879] | 13C NMR | 101 MHz | CDCl3 | 164.1, 143.1, 140.1, 136.7, 132.2, 128.9, 128.7, 128.6, 128.5, 127.6, 127.5, 127.4, 124.9, 55.8, 50.4, 40.0, 32.1, 23.2 | null | [(164.1, None, None), (143.1, None, None), (140.1, None, None), (136.7, None, None), (132.2, None, None), (128.9, None, None), (128.7, None, None), (128.6, None, None), (128.5, None, None), (127.6, None, None), (127.5, None, None), (127.4, None, None), (124.9, None, None), (55.8, None, None), (50.4, None, None), (40.0,... | 20 | 18 | 18 |
10.1002_anie.202402843 | c1ccc(CNC/C(=C/C=C)C)cc1 | 15 | 15 | [0.44627415 0.15634766 0.55176719 0.18212892] | [0.14691699 0.21718751 0.84836274 0.28710939] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.26 (m, 4H), 7.22-7.16 (m, 1H), 6.55 (dt, J = 16.9, 10.5 Hz, 1H), 5.97 (d, J = 10.9 Hz, 1H), 5.11 (d, J = 17.9 Hz, 1H), 5.00 (d, J = 10.2 Hz, 1H), 3.68 (s, 2H), 3.17 (s, 2H), 1.75 (s, 3H) | null | [('m', [], '4H', 7.31, 7.26), ('m', [], '1H', 7.22, 7.16), ('dt', ['16.9Hz', '10.5Hz'], '1H', 6.55, 6.55), ('d', ['10.9Hz'], '1H', 5.97, 5.97), ('d', ['17.9Hz'], '1H', 5.11, 5.11), ('d', ['10.2Hz'], '1H', 5.0, 5.0), ('s', [], '2H', 3.68, 3.68), ('s', [], '2H', 3.17, 3.17), ('s', [], '3H', 1.75, 1.75)] | 17 | 10 | 16 |
10.1002_anie.202402843 | c1ccc(CNC/C(=C/C=C)C)cc1 | 15 | 15 | [0.44627415 0.15634766 0.55176719 0.18212892] | [0.14691699 0.21718751 0.84836274 0.28710939] | 13C NMR | 101 MHz | CDCl3 | 140.4, 137.3, 132.9, 128.4, 128.1, 126.9, 126.2, 116.0, 56.6, 53.0, 15.4 | null | [(140.4, None, None), (137.3, None, None), (132.9, None, None), (128.4, None, None), (128.1, None, None), (126.9, None, None), (126.2, None, None), (116.0, None, None), (56.6, None, None), (53.0, None, None), (15.4, None, None)] | 13 | 11 | 11 |
10.1002_anie.202402843 | CC/C(CNCc1ccccc1)=C\C=C | 15 | 15 | [0.65394629 0.44453126 0.75778237 0.47109376] | [0.15464947 0.49726567 0.68432387 0.51132815] | 1H NMR | 400 MHz | CDCl3 | 7.28-7.23 (m, 4H), 7.19-7.15 (m, 1H), 6.56 (dt, J = 16.8, 10.6 Hz, 1H), 5.93 (d, J = 11.0 Hz, 1H), 5.10 (d, J = 16.8 Hz, 1H), 4.99 (d, J = 11.7 Hz, 1H), 3.69 (s, 2H), 3.19 (s, 2H), 2.17 (q, J = 7.6 Hz, 2H), 0.96 (t, J = 7.6 Hz, 3H) | null | [('m', [], '4H', 7.28, 7.23), ('m', [], '1H', 7.19, 7.15), ('dt', ['16.8Hz', '10.6Hz'], '1H', 6.56, 6.56), ('d', ['11.0Hz'], '1H', 5.93, 5.93), ('d', ['16.8Hz'], '1H', 5.1, 5.1), ('d', ['11.7Hz'], '1H', 4.99, 4.99), ('s', [], '2H', 3.69, 3.69), ('s', [], '2H', 3.19, 3.19), ('q', ['7.6Hz'], '2H', 2.17, 2.17), ('t', ['7.... | 19 | 11 | 18 |
10.1002_anie.202402843 | CC/C(CNCc1ccccc1)=C\C=C | 15 | 15 | [0.65394629 0.44453126 0.75778237 0.47109376] | [0.15464947 0.49726567 0.68432387 0.51132815] | 13C NMR | 101 MHz | CDCl3 | 143.3, 140.5, 132.6, 128.3, 128.1, 126.8, 125.5, 116.1, 54.2, 53.2, 22.6, 13.5 | null | [(143.3, None, None), (140.5, None, None), (132.6, None, None), (128.3, None, None), (128.1, None, None), (126.8, None, None), (125.5, None, None), (116.1, None, None), (54.2, None, None), (53.2, None, None), (22.6, None, None), (13.5, None, None)] | 14 | 12 | 12 |
10.1002_anie.202402843 | CC(CNCc1ccccc1)=CC=C | 17 | 17 | [0.65394629 0.22207033 0.74452672 0.26621096] | [0.26069481 0.29257815 0.7903692 0.3074219 ] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.29 (m, 4H), 7.23 (dd, J = 9.4, 5.1 Hz, 1H), 6.60 (dt, J = 16.9, 10.5 Hz, 1H), 6.02 (d, J = 10.9 Hz, 1H), 5.16 (d, J = 17.0 Hz, 1H), 5.05 (d, J = 10.2 Hz, 1H), 3.72 (s, 2H), 3.21 (s, 2H), 1.80 (s, 3H) | null | [('m', [], '4H', 7.36, 7.29), ('dd', ['9.4Hz', '5.1Hz'], '1H', 7.23, 7.23), ('dt', ['16.9Hz', '10.5Hz'], '1H', 6.6, 6.6), ('d', ['10.9Hz'], '1H', 6.02, 6.02), ('d', ['17.0Hz'], '1H', 5.16, 5.16), ('d', ['10.2Hz'], '1H', 5.05, 5.05), ('s', [], '2H', 3.72, 3.72), ('s', [], '2H', 3.21, 3.21), ('s', [], '3H', 1.8, 1.8)] | 17 | 10 | 16 |
10.1002_anie.202402843 | CC(CNCc1ccccc1)=CC=C | 17 | 17 | [0.65394629 0.22207033 0.74452672 0.26621096] | [0.26069481 0.29257815 0.7903692 0.3074219 ] | 13C NMR | 101 MHz | CDCl3 | 140.3, 137.2, 132.8, 128.3, 128.0, 126.8, 126.1, 115.9, 56.5, 52.9, 15.3 | null | [(140.3, None, None), (137.2, None, None), (132.8, None, None), (128.3, None, None), (128.0, None, None), (126.8, None, None), (126.1, None, None), (115.9, None, None), (56.5, None, None), (52.9, None, None), (15.3, None, None)] | 13 | 11 | 11 |
10.1002_anie.202402843 | COc1ccc(CNC/C(=C/C=C)C)cc1 | 17 | 17 | [0.44185558 0.62734376 0.55342416 0.65390631] | [0.14691699 0.68203126 0.84836274 0.75156256] | 1H NMR | 400 MHz | CDCl3 | 7.24 (d, J = 8.4 Hz, 2H), 6.86 (d, J = 8.5 Hz, 2H), 6.61 (dt, J = 16.8, 10.5 Hz, 1H), 6.03 (d, J = 10.9 Hz, 1H), 5.16 (d, J = 16.9 Hz, 1H), 5.06 (d, J = 10.4 Hz, 1H), 3.79 (s, 3H), 3.67 (s, 2H), 3.21 (s, 2H), 1.80 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.24, 7.24), ('d', ['8.5Hz'], '2H', 6.86, 6.86), ('dt', ['16.8Hz', '10.5Hz'], '1H', 6.61, 6.61), ('d', ['10.9Hz'], '1H', 6.03, 6.03), ('d', ['16.9Hz'], '1H', 5.16, 5.16), ('d', ['10.4Hz'], '1H', 5.06, 5.06), ('s', [], '3H', 3.79, 3.79), ('s', [], '2H', 3.67, 3.67), ('s', [], '2H', 3.21, 3.21), (... | 19 | 10 | 18 |
10.1002_anie.202402843 | COc1ccc(CNC/C(=C/C=C)C)cc1 | 17 | 17 | [0.44185558 0.62734376 0.55342416 0.65390631] | [0.14691699 0.68203126 0.84836274 0.75156256] | 13C NMR | 101 MHz | CDCl3 | 158.5, 137.3, 132.8, 132.5, 129.2, 126.1, 115.9, 113.6, 56.5, 55.1, 52.3, 15.3 | null | [(158.5, None, None), (137.3, None, None), (132.8, None, None), (132.5, None, None), (129.2, None, None), (126.1, None, None), (115.9, None, None), (113.6, None, None), (56.5, None, None), (55.1, None, None), (52.3, None, None), (15.3, None, None)] | 14 | 12 | 12 |
10.1002_anie.202402843 | CC(=CC=C)CN(Cc1ccccc1)C(=O)c1ccccc1I | 18 | 18 | [0.42804762 0.09013672 0.56778444 0.13447266] | [0.14802163 0.16308594 0.84836274 0.23261719] | 1H NMR | 400 MHz | CDCl3 | 7.84 (d, J = 7.9 Hz, 0.4H), 7.81 (d, J = 7.9 Hz, 0.6H), 7.47 (d, J = 7.2 Hz, 1H), 7.39-7.29 (m, 4H), 7.27-7.20 (m, 1H), 7.13 (d, J = 7.2 Hz, 1H), 7.08-6.99 (m, 1H), 6.70-6.45 (m, 1H), 5.92 (d, J = 10.9 Hz, 0.4H), 5.86 (d, J = 10.8 Hz, 0.6H), 5.35-5.04 (m, 3H), 4.70 (d, J = 14.4 Hz, 0.4H), 4.30 (q, J = 16.1, 15.5 Hz, 1H... | null | [('d', ['7.9Hz'], '0.4H', 7.84, 7.84), ('d', ['7.9Hz'], '0.6H', 7.81, 7.81), ('d', ['7.2Hz'], '1H', 7.47, 7.47), ('m', [], '4H', 7.39, 7.29), ('m', [], '1H', 7.27, 7.2), ('d', ['7.2Hz'], '1H', 7.13, 7.13), ('m', [], '1H', 7.08, 6.99), ('m', [], '1H', 6.7, 6.45), ('d', ['10.9Hz'], '0.4H', 5.92, 5.92), ('d', ['10.8Hz'], ... | 20 | 13 | 20 |
10.1002_anie.202402843 | CC(=CC=C)CN(Cc1ccccc1)C(=O)c1ccccc1I | 18 | 18 | [0.43191387 0.45937501 0.56336592 0.50781254] | [0.14691699 0.5339844 0.84725811 0.60351566] | 1H NMR | 400 MHz | CDCl3 | 7.84 (d, J = 7.8 Hz, 0.4H), 7.81 (d, J = 8.0 Hz, 0.6H), 7.50-7.44 (m, 1H), 7.39-7.32 (m, 3H), 7.29-7.20 (m, 2H), 7.16-7.09 (m, 1H), 7.09-7.01 (m, 1H), 6.69-6.44 (m, 1H), 5.92 (d, J = 10.8 Hz, 0.4H), 5.86 (d, J = 10.9 Hz, 0.6H), 5.37-5.06 (m, 3H), 4.70 (d, J = 14.2 Hz, 0.4H), 4.30 (d, J = 15.1 Hz, 0.6H), 4.17 (d, J = 14... | null | [('d', ['7.8Hz'], '0.4H', 7.84, 7.84), ('d', ['8.0Hz'], '0.6H', 7.81, 7.81), ('m', [], '1H', 7.5, 7.44), ('m', [], '3H', 7.39, 7.32), ('m', [], '2H', 7.29, 7.2), ('m', [], '1H', 7.16, 7.09), ('m', [], '1H', 7.09, 7.01), ('m', [], '1H', 6.69, 6.44), ('d', ['10.8Hz'], '0.4H', 5.92, 5.92), ('d', ['10.9Hz'], '0.6H', 5.86, ... | 20 | 13 | 20 |
10.1002_anie.202402843 | CC(=CC=C)CN(Cc1ccccc1)C(=O)c1cc(C)ccc1I | 18 | 19 | [0.41423964 0.83125004 0.58214476 0.87500007] | [0.14912627 0.08945313 0.84891508 0.15917969] | 1H NMR | 400 MHz | CDCl3 | 7.72-7.59 (m, 1H), 7.49-7.44 (m, 1H), 7.40-7.23 (m, 3H), 7.23-7.08 (m, 1H), 7.07-7.00 (m, 1H), 6.84 (t, J = 6.9 Hz, 1H), 6.56 (m, 1H), 5.91 (d, J = 10.9 Hz, 0.4H), 5.85 (d, J = 10.8 Hz, 0.6H), 5.28-5.06 (m, 2.6H), 4.69 (d, J = 13.9 Hz, 0.4H), 4.40-4.22 (m, 1H), 4.18 (d, J = 14.3 Hz, 0.4H), 3.69-3.53 (m, 1.6H), 2.26 (s,... | null | [('m', [], '1H', 7.72, 7.59), ('m', [], '1H', 7.49, 7.44), ('m', [], '3H', 7.4, 7.23), ('m', [], '1H', 7.23, 7.08), ('m', [], '1H', 7.07, 7.0), ('t', ['6.9Hz'], '1H', 6.84, 6.84), ('m', [], '1H', 6.56, 6.56), ('d', ['10.9Hz'], '0.4H', 5.91, 5.91), ('d', ['10.8Hz'], '0.6H', 5.85, 5.85), ('m', [], '2.6H', 5.28, 5.06), ('... | 22 | 13 | 22 |
10.1002_anie.202402843 | CC(=CC=C)CN(Cc1ccccc1)C(=O)c1cc(F)ccc1I | 19 | 19 | [0.41589658 0.3916016 0.57883082 0.43671876] | [0.14802163 0.47890626 0.85167668 0.54843752] | 1H NMR | 400 MHz | CDCl3 | 77.85-7.68 (m, 1H), 7.50-7.42 (m, 1H), 7.41-7.26 (m, 3H), 7.11 (d, J = 6.9 Hz, 1H), 7.04-6.91 (m, 1H), 6.87-6.76 (m, 1H), 6.57 (m, 1H), 5.91 (d, J = 10.8 Hz, 0.4H), 5.86 (d, J = 10.8 Hz, 0.6H), 5.37-4.96 (m, 2.6H), 4.68 (d, J = 14.3 Hz, 0.4H), 4.30 (d, J = 3.7 Hz, 1H), 4.17 (d, J = 14.3 Hz, 0.6H), 3.60 (s, 1.4H), 1.93 ... | null | [('m', [], '1H', 77.85, 7.68), ('m', [], '1H', 7.5, 7.42), ('m', [], '3H', 7.41, 7.26), ('d', ['6.9Hz'], '1H', 7.11, 7.11), ('m', [], '1H', 7.04, 6.91), ('m', [], '1H', 6.87, 6.76), ('m', [], '1H', 6.57, 6.57), ('d', ['10.8Hz'], '0.4H', 5.91, 5.91), ('d', ['10.8Hz'], '0.6H', 5.86, 5.86), ('m', [], '2.6H', 5.37, 4.96), ... | 19 | 12 | 19 |
10.1002_anie.202402843 | CC(=CC=C)CN(Cc1ccccc1)C(=O)c1cc(F)ccc1I | 19 | 19 | [0.41589658 0.3916016 0.57883082 0.43671876] | [0.14802163 0.47890626 0.85167668 0.54843752] | 19F NMR | 376 MHz | CDCl3 | -112.4,-112.5 | null | [(-112.4, None, None), (-112.5, None, None)] | 1 | 1 | 2 |
10.1002_anie.202402843 | CC(=CC=C)CN(Cc1ccccc1)C(=O)c1cc(Cl)ccc1I | 19 | 20 | [0.41423964 0.83125004 0.58104013 0.87500007] | [0.14912627 0.08930665 0.85222902 0.15917969] | 1H NMR | 400 MHz | CDCl3 | 7.66-7.54 (m, 1H), 7.39-7.31 (m, 1.2H), 7.28-7.14 (m, 3H), 7.11 (d, J = 2.4 Hz, 0.6H), 7.08 (d, J = 2.4 Hz, 0.4H), 7.00 (d, J = 7.0 Hz, 0.8H), 6.95-6.83 (m, 1H), 6.57-6.35 (m, 1H), 5.81 (d, J = 10.8 Hz, 0.4H), 5.75 (d, J = 10.8 Hz, 0.6H), 5.24-4.86 (m, 2.6H), 4.54 (d, J = 14.3 Hz, 0.4H), 4.19 (s, 0.8H), 4.10 (d, J = 14... | null | [('m', [], '1H', 7.66, 7.54), ('m', [], '1.2H', 7.39, 7.31), ('m', [], '3H', 7.28, 7.14), ('d', ['2.4Hz'], '0.6H', 7.11, 7.11), ('d', ['2.4Hz'], '0.4H', 7.08, 7.08), ('d', ['7.0Hz'], '0.8H', 7.0, 7.0), ('m', [], '1H', 6.95, 6.83), ('m', [], '1H', 6.57, 6.35), ('d', ['10.8Hz'], '0.4H', 5.81, 5.81), ('d', ['10.8Hz'], '0.... | 19 | 12 | 19 |
10.1002_anie.202402843 | CC(=CC=C)CN(Cc1ccccc1)C(=O)c1cc(Br)ccc1I | 20 | 20 | [0.41423964 0.38632815 0.58104013 0.43007814] | [0.14802163 0.45937501 0.85278131 0.52968751] | 1H NMR | 400 MHz | CDCl3 | 7.65 (m, 1H), 7.49-7.42 (m, 1.2H), 7.39-7.25 (m, 4H), 7.21-7.13 (m, 1H), 7.10 (d, J = 6.9 Hz, 0.8H), 6.69-6.47 (m, 1H), 5.92 (d, J = 10.8 Hz, 0.4H), 5.85 (d, J = 10.8 Hz, 0.6H), 5.18 (m, 2.6H), 4.64 (d, J = 14.5 Hz, 0.4H), 4.29 (s, 0.8H), 4.20 (d, J = 14.1 Hz, 0.6H), 3.68 (d, J = 14.7 Hz, 0.4H), 3.60 (s, 1.2H), 1.92 (s... | null | [('m', [], '1H', 7.65, 7.65), ('m', [], '1.2H', 7.49, 7.42), ('m', [], '4H', 7.39, 7.25), ('m', [], '1H', 7.21, 7.13), ('d', ['6.9Hz'], '0.8H', 7.1, 7.1), ('m', [], '1H', 6.69, 6.47), ('d', ['10.8Hz'], '0.4H', 5.92, 5.92), ('d', ['10.8Hz'], '0.6H', 5.85, 5.85), ('m', [], '2.6H', 5.18, 5.18), ('d', ['14.5Hz'], '0.4H', 4... | 19 | 12 | 19 |
10.1002_anie.202402843 | COc1cc(C(N(Cc2ccccc2)CC(C)=CC=C)=O)c(I)cc1 | 20 | 20 | [0.40982107 0.74375006 0.58656333 0.78906257] | [0.14857395 0.83046876 0.84836274 0.90078126] | 1H NMR | 400 MHz | CDCl3 | 7.68-7.55 (m, 1H), 7.50-7.44 (m, 1H), 7.38-7.20 (m, 3H), 7.15-7.06 (m, 1H), 6.85-6.71 (m, 1H), 6.67-6.45 (m, 2H), 5.94 (d, J = 10.9 Hz, 0.4H), 5.87 (d, J = 10.8 Hz, 0.6H), 5.32 (d, J = 14.3 Hz, 0.6H), 5.25-5.04 (m, 2H), 4.77 (d, J = 14.8 Hz, 0.4H), 4.30 (d, J = 13.7 Hz, 1H), 4.11 (d, J = 14.4 Hz, 0.6H), 3.68 (s, 1.8H),... | null | [('m', [], '1H', 7.68, 7.55), ('m', [], '1H', 7.5, 7.44), ('m', [], '3H', 7.38, 7.2), ('m', [], '1H', 7.15, 7.06), ('m', [], '1H', 6.85, 6.71), ('m', [], '2H', 6.67, 6.45), ('d', ['10.9Hz'], '0.4H', 5.94, 5.94), ('d', ['10.8Hz'], '0.6H', 5.87, 5.87), ('d', ['14.3Hz'], '0.6H', 5.32, 5.32), ('m', [], '2H', 5.25, 5.04), (... | 22 | 13 | 22 |
10.1002_anie.202402843 | CC(=CC=C)CN(Cc1ccccc1)C(=O)c1c(F)cccc1I | 21 | 21 | [0.42859994 0.31835938 0.56778444 0.36289065] | [0.14802163 0.40390627 0.84836274 0.47421877] | 1H NMR | 400 MHz | CDCl3 | 7.64 (dd, J = 7.5, 1.0 Hz, 0.4H), 7.61 (dd, J = 7.5, 0.9 Hz, 0.6H), 7.48-7.43 (m, 1H), 7.37-7.27 (m, 3H), 7.23-7.15 (m, 1H), 7.14-7.00 (m, 2H), 6.67-6.45 (m, 1H), 5.87 (d, J = 10.8 Hz, 0.4H), 5.82 (d, J = 10.9 Hz, 0.6H), 5.23-5.06 (m, 2H), 4.98 (d, J = 14.4 Hz, 0.6H), 4.51 (d, J = 14.4 Hz, 0.6H), 4.32 (s, 0.8H), 4.25 (... | null | [('dd', ['7.5Hz', '1.0Hz'], '0.4H', 7.64, 7.64), ('dd', ['7.5Hz', '0.9Hz'], '0.6H', 7.61, 7.61), ('m', [], '1H', 7.48, 7.43), ('m', [], '3H', 7.37, 7.27), ('m', [], '1H', 7.23, 7.15), ('m', [], '2H', 7.14, 7.0), ('m', [], '1H', 6.67, 6.45), ('d', ['10.8Hz'], '0.4H', 5.87, 5.87), ('d', ['10.9Hz'], '0.6H', 5.82, 5.82), (... | 19 | 12 | 19 |
10.1002_anie.202402843 | CC(=CC=C)CN(Cc1ccccc1)C(=O)c1c(F)cccc1I | 21 | 21 | [0.42859994 0.31835938 0.56778444 0.36289065] | [0.14802163 0.40390627 0.84836274 0.47421877] | 19F NMR | 376 MHz | CDCl3 | -109.3,-109.7 | null | [(-109.3, None, None), (-109.7, None, None)] | 1 | 1 | 2 |
10.1002_anie.202402843 | CC(=CC=C)CN(Cc1ccccc1)C(=O)c1ccc(F)cc1I | 21 | 21 | [0.41589658 0.75625001 0.57938316 0.80156253] | [0.14857395 0.83046876 0.84836274 0.90078126] | 1H NMR | 400 MHz | CDCl3 | 7.49 (dd, J = 8.0, 2.4 Hz, 0.4H), 7.46 (dd, J = 8.2, 2.4 Hz, 0.6H), 7.40-7.34 (m, 1H), 7.28-7.23 (m, 2H), 7.21-7.16 (m, 1H), 7.15-7.08 (m, 1H), 7.04-6.89 (m, 2H), 6.59-6.39 (m, 1H), 5.83 (d, J = 10.9 Hz, 0.4H), 5.77 (d, J = 10.9 Hz, 0.6H), 5.29-4.96 (m, 3H), 4.62 (d, J = 12.8 Hz, 0.4H), 4.21 (s, 0.8H), 4.08 (d, J = 14.... | null | [('dd', ['8.0Hz', '2.4Hz'], '0.4H', 7.49, 7.49), ('dd', ['8.2Hz', '2.4Hz'], '0.6H', 7.46, 7.46), ('m', [], '1H', 7.4, 7.34), ('m', [], '2H', 7.28, 7.23), ('m', [], '1H', 7.21, 7.16), ('m', [], '1H', 7.15, 7.08), ('m', [], '2H', 7.04, 6.89), ('m', [], '1H', 6.59, 6.39), ('d', ['10.9Hz'], '0.4H', 5.83, 5.83), ('d', ['10.... | 19 | 12 | 19 |
10.1002_anie.202402843 | CC(=CC=C)CN(Cc1ccccc1)C(=O)c1ccc(F)cc1I | 21 | 21 | [0.41589658 0.75625001 0.57938316 0.80156253] | [0.14857395 0.83046876 0.84836274 0.90078126] | 19F NMR | 376 MHz | CDCl3 | -110.1,-110.2 | null | [(-110.1, None, None), (-110.2, None, None)] | 1 | 1 | 2 |
10.1002_anie.202402843 | CC(=CC=C)CN(Cc1ccccc1)C(=O)c1cccc(C)c1I | 22 | 22 | [0.42804762 0.35312502 0.56778444 0.40976565] | [0.14912627 0.44140629 0.84836274 0.51171879] | 1H NMR | 400 MHz | CDCl3 | 7.51-7.44 (m, 1.2H), 7.37-7.26 (m, 3H), 7.24-7.15 (m, 2H), 7.15-7.10 (m, 0.8H), 7.07-6.97 (m, 1H), 6.69-6.44 (m, 1H), 5.90 (d, J = 10.9 Hz, 0.4H), 5.86 (d, J = 10.9 Hz, 0.6H), 5.34-5.04 (m, 2.6H), 4.68 (d, J = 14.6 Hz, 0.4H), 4.42-4.12 (m, 1.4H), 3.71-3.50 (m, 1.6H), 2.46 (s, 1.2H), 2.43 (s, 1.8H), 1.93 (s, 1.2H), 1.58... | null | [('m', [], '1.2H', 7.51, 7.44), ('m', [], '3H', 7.37, 7.26), ('m', [], '2H', 7.24, 7.15), ('m', [], '0.8H', 7.15, 7.1), ('m', [], '1H', 7.07, 6.97), ('m', [], '1H', 6.69, 6.44), ('d', ['10.9Hz'], '0.4H', 5.9, 5.9), ('d', ['10.9Hz'], '0.6H', 5.86, 5.86), ('m', [], '2.6H', 5.34, 5.04), ('d', ['14.6Hz'], '0.4H', 4.68, 4.6... | 22 | 13 | 22 |
10.1002_anie.202402843 | c1ccc(CN(C/C(=C/C=C)C)C(=O)c2cc(OC)c(OC)cc2I)cc1 | 22 | 22 | [0.40926875 0.71953128 0.58601099 0.76484379] | [0.14802163 0.79335939 0.84836274 0.86250004] | 1H NMR | 400 MHz | CDCl3 | 7.48 (d, J = 7.0 Hz, 1H), 7.39-7.24 (m, 5H), 7.19 (d, J = 10.5 Hz, 1H), 7.11 (d, J = 7.1 Hz, 1H), 6.77 (s, 0.6H), 6.63 (s, 0.4H), 5.98 (d, J = 10.8 Hz, 0.4H), 5.91 (d, J = 10.8 Hz, 0.6H), 5.45 (d, J = 13.9 Hz, 0.6H), 5.22 (d, J = 17.4 Hz, 0.8H), 5.17-5.07 (m, 1.2H), 4.96-4.85 (m, 0.4H), 4.32 (d, J = 12.7 Hz, 1H), 4.02 ... | null | [('d', ['7.0Hz'], '1H', 7.48, 7.48), ('m', [], '5H', 7.39, 7.24), ('d', ['10.5Hz'], '1H', 7.19, 7.19), ('d', ['7.1Hz'], '1H', 7.11, 7.11), ('s', [], '0.6H', 6.77, 6.77), ('s', [], '0.4H', 6.63, 6.63), ('d', ['10.8Hz'], '0.4H', 5.98, 5.98), ('d', ['10.8Hz'], '0.6H', 5.91, 5.91), ('d', ['13.9Hz'], '0.6H', 5.45, 5.45), ('... | 24 | 13 | 24 |
10.1002_anie.202402843 | CC(=CC=C)CN(c1ccccc1)C(=O)c1ccccc1I | 24 | 24 | [0.62853958 0.49921879 0.77214269 0.54453127] | [0.14802163 0.57109378 0.84836274 0.75234376] | 1H NMR | 400 MHz | CDCl3 | 7.78 (d, J = 7.9 Hz, 1H), 7.60-7.41 (m, 1H), 7.28-7.21 (m, 2H), 7.20-7.13 (m, 3H), 7.11-7.03 (m, 1H), 6.93 (t, J = 7.0 Hz, 1H), 6.69-6.53 (m, 1H), 6.02 (d, J = 10.7 Hz, 1H), 5.20 (d, J = 16.9 Hz, 1H), 5.15 (d, J = 10.1 Hz, 1H), 4.70 (s, 2H), 2.04 (s, 3H) | null | [('d', ['7.9Hz'], '1H', 7.78, 7.78), ('m', [], '1H', 7.6, 7.41), ('m', [], '2H', 7.28, 7.21), ('m', [], '3H', 7.2, 7.13), ('m', [], '1H', 7.11, 7.03), ('t', ['7.0Hz'], '1H', 6.93, 6.93), ('m', [], '1H', 6.69, 6.53), ('d', ['10.7Hz'], '1H', 6.02, 6.02), ('d', ['16.9Hz'], '1H', 5.2, 5.2), ('d', ['10.1Hz'], '1H', 5.15, 5.... | 18 | 12 | 18 |
10.1002_anie.202402843 | CC(=CC=C)CN(c1ccccc1)C(=O)c1ccccc1I | 24 | 24 | [0.62853958 0.49921879 0.77214269 0.54453127] | [0.14802163 0.57109378 0.84836274 0.75234376] | 13C NMR | 101 MHz | CDCl3 | 170.0, 142.4, 141.6, 139.3, 133.5, 132.5, 129.7, 128.9, 128.9, 128.5, 127.8, 127.3, 127.2, 117.1, 93.9, 56.2, 15.4 | null | [(170.0, None, None), (142.4, None, None), (141.6, None, None), (139.3, None, None), (133.5, None, None), (132.5, None, None), (129.7, None, None), (128.9, None, None), (128.9, None, None), (128.5, None, None), (127.8, None, None), (127.3, None, None), (127.2, None, None), (117.1, None, None), (93.9, None, None), (56.2... | 19 | 17 | 17 |
10.1002_anie.202402843 | COc1ccc(CN(C/C(=C/C=C)C)C(c2c(I)cccc2)=O)cc1 | 25 | 25 | [0.42859994 0.09277345 0.56778444 0.13632813] | [0.14802163 0.16328126 0.84836274 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.83 (d, J = 7.9 Hz, 0.4H), 7.78 (d, J = 8.0 Hz, 0.6H), 7.45-7.31 (m, 2H), 7.30-7.19 (m, 1H), 7.10-6.97 (m, 2H), 6.92-6.81 (m, 2H), 6.69-6.46 (m, 1H), 5.94 (d, J = 10.8 Hz, 0.4H), 5.88 (d, J = 13.9 Hz, 0.6H), 5.32-5.06 (m, 2H), 4.64 (d, J = 13.9 Hz, 0.4H), 4.24 (d, J = 15.0 Hz, 0.8H), 4.12 (s, 0.6H), 3.80 (s, 1.8H), 3.... | null | [('d', ['7.9Hz'], '0.4H', 7.83, 7.83), ('d', ['8.0Hz'], '0.6H', 7.78, 7.78), ('m', [], '2H', 7.45, 7.31), ('m', [], '1H', 7.3, 7.19), ('m', [], '2H', 7.1, 6.97), ('m', [], '2H', 6.92, 6.81), ('m', [], '1H', 6.69, 6.46), ('d', ['10.8Hz'], '0.4H', 5.94, 5.94), ('d', ['13.9Hz'], '0.6H', 5.88, 5.88), ('m', [], '2H', 5.32, ... | 22 | 13 | 22 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)C)C(=O)c1ccccc1 | 3 | 3 | [0.41258267 0.38574222 0.58324939 0.46562503] | [0.09168504 0.4761719 0.90469937 0.59101567] | 1H NMR | 300 MHz | CDCl3 | 8.07-7.98 (m, 2H), 7.63-7.53 (m, 1H), 7.52-7.40 (m, 2H), 4.80-4.72 (m, 1H), 3.67 (s, 3H), 3.06 (dd, 1H, J = 17.3, 7.7 Hz), 2.96 (dd, 1H, J = 17.3, 6.7 Hz), 1.32 (s, 9H) | null | [('m', [], '2H', 8.07, 7.98), ('m', [], '1H', 7.63, 7.53), ('m', [], '2H', 7.52, 7.4), ('m', [], '1H', 4.8, 4.72), ('s', [], '3H', 3.67, 3.67), ('dd', ['17.3Hz', '7.7Hz'], '1H', 3.06, 3.06), ('dd', ['17.3Hz', '6.7Hz'], '1H', 2.96, 2.96), ('s', [], '9H', 1.32, 1.32)] | 20 | 7 | 20 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)C)C(=O)c1ccccc1 | 3 | 3 | [0.41258267 0.38574222 0.58324939 0.46562503] | [0.09168504 0.4761719 0.90469937 0.59101567] | 13C NMR | 75 MHz | CDCl3 | 194.5, 171.9, 167.6, 136.2, 133.4, 128.8, 128.5, 82.5, 52.0, 50.8, 32.8, 27.6 | null | [(194.5, None, None), (171.9, None, None), (167.6, None, None), (136.2, None, None), (133.4, None, None), (128.8, None, None), (128.5, None, None), (82.5, None, None), (52.0, None, None), (50.8, None, None), (32.8, None, None), (27.6, None, None)] | 16 | 12 | 12 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC1CCCCC1)C(=O)c1ccccc1 | 3 | 3 | [0.40153628 0.64960942 0.59595275 0.73164067] | [0.09168504 0.74140629 0.90469937 0.88046881] | 1H NMR | 400 MHz | CDCl3 | 8.04 (d, 2H, J= 7.6 Hz), 7.62-7.55 (m, 1H), 7.51-7.45 (m, 2H), 4.87-4.82 (m, 1H), 4.81-4.73 (m, 1H), 3.68 (s, 3H), 3.11 (dd, 1H, J = 17.3, 7.9 Hz), 3.02 (dd, 1H, J = 17.3, 6.4 Hz), 1.74-1.62 (m, 2H), 1.46-1.16 (m, 8H) | null | [('d', ['7.6Hz'], '2H', 8.04, 8.04), ('m', [], '1H', 7.62, 7.55), ('m', [], '2H', 7.51, 7.45), ('m', [], '1H', 4.87, 4.82), ('m', [], '1H', 4.81, 4.73), ('s', [], '3H', 3.68, 3.68), ('dd', ['17.3Hz', '7.9Hz'], '1H', 3.11, 3.11), ('dd', ['17.3Hz', '6.4Hz'], '1H', 3.02, 3.02), ('m', [], '2H', 1.74, 1.62), ('m', [], '8H',... | 22 | 10 | 22 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC1CCCCC1)C(=O)c1ccccc1 | 3 | 3 | [0.40153628 0.64960942 0.59595275 0.73164067] | [0.09168504 0.74140629 0.90469937 0.88046881] | 13C NMR | 100 MHz | CDCl3 | 194.2, 171.8, 168.0, 136.0, 133.5, 128.8, 128.6, 74.0, 52.0, 49.9, 32.8, 31.0, 30.9, 25.1, 23.1, 23.0 | null | [(194.2, None, None), (171.8, None, None), (168.0, None, None), (136.0, None, None), (133.5, None, None), (128.8, None, None), (128.6, None, None), (74.0, None, None), (52.0, None, None), (49.9, None, None), (32.8, None, None), (31.0, None, None), (30.9, None, None), (25.1, None, None), (23.1, None, None), (23.0, None,... | 18 | 14 | 16 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC1C2CC3CC(C2)CC1C3)C(=O)c1ccccc1 | 4 | 4 | [0.39435614 0.11074219 0.6009236 0.20273438] | [0.09223736 0.21210938 0.90525171 0.37617188] | 1H NMR | 400 MHz | CDCl3 | 8.09-8.04 (m, 2H), 7.62-7.55 (m, 1H), 7.52-7.44 (m, 2H), 4.92 (dd, 2H, J = 8.1, 6.4 Hz), 3.68 (s, 3H), 3.15 (dd, 1H, J = 17.4, 8.1 Hz), 3.05 (dd, 1H, J = 17.4, 6.3 Hz), 1.89-1.82 (m, 2H), 1.81-1.72 (m, 3H), 1.71-1.54 (m, 7H), 1.43-1.34 (m, 2H) | null | [('m', [], '2H', 8.09, 8.04), ('m', [], '1H', 7.62, 7.55), ('m', [], '2H', 7.52, 7.44), ('dd', ['8.1Hz', '6.4Hz'], '2H', 4.92, 4.92), ('s', [], '3H', 3.68, 3.68), ('dd', ['17.4Hz', '8.1Hz'], '1H', 3.15, 3.15), ('dd', ['17.4Hz', '6.3Hz'], '1H', 3.05, 3.05), ('m', [], '2H', 1.89, 1.82), ('m', [], '3H', 1.81, 1.72), ('m',... | 26 | 11 | 26 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC1C2CC3CC(C2)CC1C3)C(=O)c1ccccc1 | 4 | 4 | [0.39435614 0.11074219 0.6009236 0.20273438] | [0.09223736 0.21210938 0.90525171 0.37617188] | 13C NMR | 100 MHz | CDCl3 | 194.3, 171.9, 167.9, 136.2, 133.5, 128.9, 128.6, 78.8, 52.0, 49.7, 37.2, 36.15, 36.10, 32.9, 31.7, 31.5, 31.38, 31.35, 26.9, 26.8 | null | [(194.3, None, None), (171.9, None, None), (167.9, None, None), (136.2, None, None), (133.5, None, None), (128.9, None, None), (128.6, None, None), (78.8, None, None), (52.0, None, None), (49.7, None, None), (37.2, None, None), (36.15, None, None), (36.1, None, None), (32.9, None, None), (31.7, None, None), (31.5, None... | 22 | 15 | 20 |
10.1021_ol502148a | COC(=O)CC(C(=O)OCc1cccc2ccccc12)C(=O)c1ccccc1 | 4 | 4 | [0.38165278 0.43437503 0.61473159 0.51718752] | [0.09168504 0.52734379 0.90469937 0.66718754] | 1H NMR | 400 MHz | CDCl3 | 7.95-7.89 (m, 2H), 7.86-7.79 (m, 2H), 7.78-7.75 (m, 1H), 7.53-7.30 (m, 7H), 5.57 (s, 2H), 4.92-4.85 (m, 1H), 3.62 (s, 3H), 3.12 (dd, 1H, J = 17.4, 7.8 Hz), 3.03 (dd, 1H, J = 17.4, 6.6 Hz) | null | [('m', [], '2H', 7.95, 7.89), ('m', [], '2H', 7.86, 7.79), ('m', [], '1H', 7.78, 7.75), ('m', [], '7H', 7.53, 7.3), ('s', [], '2H', 5.57, 5.57), ('m', [], '1H', 4.92, 4.85), ('s', [], '3H', 3.62, 3.62), ('dd', ['17.4Hz', '7.8Hz'], '1H', 3.12, 3.12), ('dd', ['17.4Hz', '6.6Hz'], '1H', 3.03, 3.03)] | 20 | 14 | 20 |
10.1021_ol502148a | COC(=O)CC(C(=O)OCc1cccc2ccccc12)C(=O)c1ccccc1 | 4 | 4 | [0.38165278 0.43437503 0.61473159 0.51718752] | [0.09168504 0.52734379 0.90469937 0.66718754] | 13C NMR | 100 MHz | CDCl3 | 193.7, 171.5, 168.5, 135.6, 133.5, 131.3, 130.4, 129.4, 128.7, 128.5, 127.6, 126.5, 125.8, 125.0, 123.2, 65.8, 52.0, 49.5, 32.8 | null | [(193.7, None, None), (171.5, None, None), (168.5, None, None), (135.6, None, None), (133.5, None, None), (131.3, None, None), (130.4, None, None), (129.4, None, None), (128.7, None, None), (128.5, None, None), (127.6, None, None), (126.5, None, None), (125.8, None, None), (125.0, None, None), (123.2, None, None), (65.... | 23 | 21 | 19 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)c1ccccc1)C(=O)c1ccccc1 | 4 | 4 | [0.40595484 0.72421881 0.5882203 0.80390629] | [0.09168504 0.81250007 0.90469937 0.90312503] | 1H NMR | 400 MHz | CDCl3 | 8.07-8.04 (m, 2H), 7.64-7.60 (m, 1H), 7.52-7.48 (m, 2H), 7.24-7.19 (m, 3H), 7.13-7.11 (m, 2H), 4.84 (dd, 1H, J1= 7.8 Hz, J2= 6.5 Hz), 3.67 (s, 3H), 3.09 (dd, 1H, J = 17.3, 8.0 Hz), 2.97 (dd, 1H, J = 17.3, 6.4 Hz), 1.64 (s, 3H), 1.63 (s, 3H) | null | [('m', [], '2H', 8.07, 8.04), ('m', [], '1H', 7.64, 7.6), ('m', [], '2H', 7.52, 7.48), ('m', [], '3H', 7.24, 7.19), ('m', [], '2H', 7.13, 7.11), ('dd', "['7.8Hz', '6.5Hz']", '1H', 4.84, 4.84), ('s', [], '3H', 3.67, 3.67), ('dd', ['17.3Hz', '8.0Hz'], '1H', 3.09, 3.09), ('dd', ['17.3Hz', '6.4Hz'], '1H', 2.97, 2.97), ('s'... | 22 | 10 | 22 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)c1ccccc1)C(=O)c1ccccc1 | 4 | 4 | [0.40595484 0.72421881 0.5882203 0.80390629] | [0.09168504 0.81250007 0.90469937 0.90312503] | 13C NMR | 100 MHz | CDCl3 | 194.2, 171.8, 166.8, 144.7, 136.2, 133.6, 128.9, 128.7, 128.2, 127.1, 124.1, 83.6, 52.0, 50.6, 32.7, 28.1, 28.0 | null | [(194.2, None, None), (171.8, None, None), (166.8, None, None), (144.7, None, None), (136.2, None, None), (133.6, None, None), (128.9, None, None), (128.7, None, None), (128.2, None, None), (127.1, None, None), (124.1, None, None), (83.6, None, None), (52.0, None, None), (50.6, None, None), (32.7, None, None), (28.1, N... | 21 | 16 | 17 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)c1ccccc1)C(=O)c1ccc(C)cc1 | 5 | 5 | [0.39490845 0.18349611 0.60037132 0.26093751] | [0.09223736 0.27187501 0.90359469 0.43398439] | 1H NMR | 400 MHz | CDCl3 | 7.96 (d, 2H, J= 8.2 Hz), 7.29 (d, 2H, J= 8.0 Hz), 7.24-7.17 (m, 3H), 7.15-7.11 (m, 2H), 4.81 (dd, 1H, J = 7.6, 6.7 Hz), 3.66 (s, 3H), 3.06 (dd, 1H, J = 17.3, 7.8 Hz), 2.97 (dd, 1H, J = 17.3, 6.6 Hz), 2.44 (s, 3H), 1.65 (s, 3H), 1.64 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.96, 7.96), ('d', ['8.0Hz'], '2H', 7.29, 7.29), ('m', [], '3H', 7.24, 7.17), ('m', [], '2H', 7.15, 7.11), ('dd', ['7.6Hz', '6.7Hz'], '1H', 4.81, 4.81), ('s', [], '3H', 3.66, 3.66), ('dd', ['17.3Hz', '7.8Hz'], '1H', 3.06, 3.06), ('dd', ['17.3Hz', '6.6Hz'], '1H', 2.97, 2.97), ('s', [], '3H', 2.44... | 24 | 10 | 24 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)c1ccccc1)C(=O)c1ccc(C)cc1 | 5 | 5 | [0.39490845 0.18349611 0.60037132 0.26093751] | [0.09223736 0.27187501 0.90359469 0.43398439] | 13C NMR | 100 MHz | CDCl3 | 193.8, 171.8, 167.0, 144.8, 144.5, 133.6, 129.3, 129.1, 128.2, 127.1, 124.1, 83.5, 52.0, 50.5, 32.8, 28.2, 28.05, 21.7 | null | [(193.8, None, None), (171.8, None, None), (167.0, None, None), (144.8, None, None), (144.5, None, None), (133.6, None, None), (129.3, None, None), (129.1, None, None), (128.2, None, None), (127.1, None, None), (124.1, None, None), (83.5, None, None), (52.0, None, None), (50.5, None, None), (32.8, None, None), (28.2, N... | 22 | 17 | 18 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)c1ccccc1)C(=O)c1cccc(C)c1 | 5 | 5 | [0.40595484 0.49296878 0.58877259 0.57109378] | [0.09168504 0.58125004 0.90469937 0.72109376] | 1H NMR | 400 MHz | CDCl3 | 7.90-7.79 (m, 2H), 7.47-7.33 (m, 2H), 7.25-7.17 (m, 3H), 7.16-7.09 (m, 2H), 4.86-4.79 (m, 1H), 3.67 (s, 3H), 3.07 (dd, 1H, J = 17.3, 7.8 Hz), 2.97 (dd, 1H, J = 17.3, 6.6 Hz), 2.42 (s, 3H), 1.65 (s, 6H) | null | [('m', [], '2H', 7.9, 7.79), ('m', [], '2H', 7.47, 7.33), ('m', [], '3H', 7.25, 7.17), ('m', [], '2H', 7.16, 7.09), ('m', [], '1H', 4.86, 4.79), ('s', [], '3H', 3.67, 3.67), ('dd', ['17.3Hz', '7.8Hz'], '1H', 3.07, 3.07), ('dd', ['17.3Hz', '6.6Hz'], '1H', 2.97, 2.97), ('s', [], '3H', 2.42, 2.42), ('s', [], '6H', 1.65, 1... | 24 | 12 | 24 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)c1ccccc1)C(=O)c1cccc(C)c1 | 5 | 5 | [0.40595484 0.49296878 0.58877259 0.57109378] | [0.09168504 0.58125004 0.90469937 0.72109376] | 13C NMR | 100 MHz | CDCl3 | 194.4, 171.8, 166.9, 144.7, 138.5, 136.2, 134.4, 129.4, 128.6, 128.2, 127.1, 126.2, 124.1, 83.5, 52.0, 50.7, 32.8, 28.2, 28.0, 21.3 | null | [(194.4, None, None), (171.8, None, None), (166.9, None, None), (144.7, None, None), (138.5, None, None), (136.2, None, None), (134.4, None, None), (129.4, None, None), (128.6, None, None), (128.2, None, None), (127.1, None, None), (126.2, None, None), (124.1, None, None), (83.5, None, None), (52.0, None, None), (50.7,... | 22 | 19 | 20 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)c1ccccc1)C(=O)c1ccccc1C | 5 | 5 | [0.40650716 0.77812503 0.58877259 0.85625003] | [0.09278968 0.86640629 0.90359469 0.90859376] | 1H NMR | 400 MHz | CDCl3 | 7.83 (d, 1H, J= 7.7 Hz), 7.46-7.36 (m, 1H), 7.35-7.27 (m, 2H), 7.24-7.16 (m, 3H), 7.09-7.03 (m, 2H), 4.74 (dd, 1H, J = 7.9, 6.3 Hz), 3.68 (s, 3H), 3.09 (dd, 1H, J = 17.3, 8.2 Hz), 2.90 (dd, 1H, J = 17.3, 6.2 Hz), 2.47 (s, 3H), 1.62 (s, 3H), 1.59 (s, 3H) | null | [('d', ['7.7Hz'], '1H', 7.83, 7.83), ('m', [], '1H', 7.46, 7.36), ('m', [], '2H', 7.35, 7.27), ('m', [], '3H', 7.24, 7.16), ('m', [], '2H', 7.09, 7.03), ('dd', ['7.9Hz', '6.3Hz'], '1H', 4.74, 4.74), ('s', [], '3H', 3.68, 3.68), ('dd', ['17.3Hz', '8.2Hz'], '1H', 3.09, 3.09), ('dd', ['17.3Hz', '6.2Hz'], '1H', 2.9, 2.9), ... | 24 | 12 | 24 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)c1ccccc1)C(=O)c1ccccc1C | 5 | 5 | [0.40650716 0.77812503 0.58877259 0.85625003] | [0.09278968 0.86640629 0.90359469 0.90859376] | 13C NMR | 100 MHz | CDCl3 | 197.1, 171.7, 166.7, 144.6, 138.7, 136.9, 131.8, 131.7, 128.9, 128.1, 127.0, 125.6, 123.9, 83.3, 53.1, 51.9, 32.5, 28.1, 27.7, 20.9 | null | [(197.1, None, None), (171.7, None, None), (166.7, None, None), (144.6, None, None), (138.7, None, None), (136.9, None, None), (131.8, None, None), (131.7, None, None), (128.9, None, None), (128.1, None, None), (127.0, None, None), (125.6, None, None), (123.9, None, None), (83.3, None, None), (53.1, None, None), (51.9,... | 22 | 19 | 20 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)c1ccccc1)C(=O)c1ccc(Cl)cc1 | 6 | 6 | [0.38938526 0.25703126 0.60699914 0.3355469 ] | [0.09223736 0.34492188 0.90469937 0.4839844 ] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, 2H, J= 8.6 Hz), 7.47 (d, 2H, J= 8.6 Hz), 7.25-7.19 (m, 3H), 7.15-7.10 (m, 2H), 4.77 (dd, 1H, J = 8.3, 6.0 Hz), 3.67 (s, 3H), 3.11 (dd, 1H, J = 17.4, 8.3 Hz), 2.97 (dd, 1H, J = 17.4, 6.0 Hz), 1.65 (s, 6H) | null | [('d', ['8.6Hz'], '2H', 8.0, 8.0), ('d', ['8.6Hz'], '2H', 7.47, 7.47), ('m', [], '3H', 7.25, 7.19), ('m', [], '2H', 7.15, 7.1), ('dd', ['8.3Hz', '6.0Hz'], '1H', 4.77, 4.77), ('s', [], '3H', 3.67, 3.67), ('dd', ['17.4Hz', '8.3Hz'], '1H', 3.11, 3.11), ('dd', ['17.4Hz', '6.0Hz'], '1H', 2.97, 2.97), ('s', [], '6H', 1.65, 1... | 21 | 9 | 21 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)c1ccccc1)C(=O)c1ccc(Cl)cc1 | 6 | 6 | [0.38938526 0.25703126 0.60699914 0.3355469 ] | [0.09223736 0.34492188 0.90469937 0.4839844 ] | 13C NMR | 100 MHz | CDCl3 | 193.1, 171.8, 166.5, 144.5, 140.1, 134.6, 130.3, 129.0, 128.2, 127.3, 124.1, 83.8, 52.1, 50.6, 32.7, 28.2, 28.0 | null | [(193.1, None, None), (171.8, None, None), (166.5, None, None), (144.5, None, None), (140.1, None, None), (134.6, None, None), (130.3, None, None), (129.0, None, None), (128.2, None, None), (127.3, None, None), (124.1, None, None), (83.8, None, None), (52.1, None, None), (50.6, None, None), (32.7, None, None), (28.2, N... | 21 | 16 | 17 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)c1ccccc1)C(=O)c1ccc(Br)cc1 | 6 | 6 | [0.38993757 0.54218754 0.60699914 0.62031254] | [0.09168504 0.63046881 0.90359469 0.77031253] | 1H NMR | 400 MHz | CDCl3 | 7.92 (d, 2H, J= 8.6 Hz), 7.64 (d, 2H, J= 8.6 Hz), 7.25-7.19 (m, 3H), 7.14-7.10 (m, 2H), 4.76 (dd, 1H, J = 8.3, 6.0 Hz), 3.67 (s, 3H), 3.11 (dd, 1H, J = 17.4, 8.3 Hz), 2.96 (dd, 1H, J = 17.4, 6.0 Hz), 1.66 (s, 3H), 1.65 (s, 3H) | null | [('d', ['8.6Hz'], '2H', 7.92, 7.92), ('d', ['8.6Hz'], '2H', 7.64, 7.64), ('m', [], '3H', 7.25, 7.19), ('m', [], '2H', 7.14, 7.1), ('dd', ['8.3Hz', '6.0Hz'], '1H', 4.76, 4.76), ('s', [], '3H', 3.67, 3.67), ('dd', ['17.4Hz', '8.3Hz'], '1H', 3.11, 3.11), ('dd', ['17.4Hz', '6.0Hz'], '1H', 2.96, 2.96), ('s', [], '3H', 1.66,... | 21 | 9 | 21 |
10.1021_ol502148a | COC(=O)CC(C(=O)OC(C)(C)c1ccccc1)C(=O)c1ccc(Br)cc1 | 6 | 6 | [0.38993757 0.54218754 0.60699914 0.62031254] | [0.09168504 0.63046881 0.90359469 0.77031253] | 13C NMR | 100 MHz | CDCl3 | 193.3, 171.7, 166.4, 144.4, 134.9, 131.9, 130.4, 128.8, 128.2, 127.2, 124.0, 83.8, 52.0, 50.5, 32.7, 28.1, 28.0 | null | [(193.3, None, None), (171.7, None, None), (166.4, None, None), (144.4, None, None), (134.9, None, None), (131.9, None, None), (130.4, None, None), (128.8, None, None), (128.2, None, None), (127.2, None, None), (124.0, None, None), (83.8, None, None), (52.0, None, None), (50.5, None, None), (32.7, None, None), (28.1, N... | 21 | 16 | 17 |
10.1021_ol502148a | C(F)(F)(F)c1ccc(C(=O)C(CC(=O)OC)C(=O)OC(C)(C)c2ccccc2)cc1 | 6 | 7 | [0.38330975 0.82812507 0.61307467 0.90625007] | [0.09223736 0.0840332 0.90359469 0.24804689] | 1H NMR | 400 MHz | CDCl3 | 8.15 (d, 2H, J= 8.4 Hz), 7.76 (d, 2H, J= 8.3 Hz), 7.25-7.17 (m, 3H), 7.14-7.08 (m, 2H), 4.82 (dd, 1H, J = 8.7, 5.6 Hz), 3.67 (s, 3H), 3.16 (dd, 1H, J = 17.4, 8.7 Hz), 2.98 (dd, 1H, J = 17.4, 5.6 Hz), 1.65 (s, 6H) | null | [('d', ['8.4Hz'], '2H', 8.15, 8.15), ('d', ['8.3Hz'], '2H', 7.76, 7.76), ('m', [], '3H', 7.25, 7.17), ('m', [], '2H', 7.14, 7.08), ('dd', ['8.7Hz', '5.6Hz'], '1H', 4.82, 4.82), ('s', [], '3H', 3.67, 3.67), ('dd', ['17.4Hz', '8.7Hz'], '1H', 3.16, 3.16), ('dd', ['17.4Hz', '5.6Hz'], '1H', 2.98, 2.98), ('s', [], '6H', 1.65... | 21 | 9 | 21 |
10.1021_ol502148a | C(F)(F)(F)c1ccc(C(=O)C(CC(=O)OC)C(=O)OC(C)(C)c2ccccc2)cc1 | 6 | 7 | [0.38330975 0.82812507 0.61307467 0.90625007] | [0.09223736 0.0840332 0.90359469 0.24804689] | 13C NMR | 100 MHz | CDCl3 | 193.7, 171.7, 166.3, 144.3, 139.1, 134.7 (q, 2JC-F= 32.5 Hz), 129.2, 128.2, 127.4, 125.74, 125.70, 124.1, 123.5 (q, 1JC-F= 271.2 Hz), 84.1, 52.1, 50.8, 32.7, 28.1, 28.0 | null | [(193.7, None, None), (171.7, None, None), (166.3, None, None), (144.3, None, None), (139.1, None, None), (134.7, 'q', 32.5), (129.2, None, None), (128.2, None, None), (127.4, None, None), (125.74, None, None), (125.7, None, None), (124.1, None, None), (123.5, 'q', 271.2), (84.1, None, None), (52.1, None, None), (50.8,... | 22 | 17 | 19 |
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