Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_anie.201608937 | COC(=O)C(c1ccc(Cl)cc1)c1ccccc1O | 9 | 9 | [0.1516117 0.74609382 0.28582536 0.85390626] | [0.22576059 0.89062507 0.75391614 0.90625007] | 13C NMR | 100 MHz | CDCl3 | 174.73, 154.26, 135.56, 133.31, 130.42, 129.58, 129.37, 128.75, 123.96, 120.82, 117.32, 52.93, 52.86 | null | [(174.73, None, None), (154.26, None, None), (135.56, None, None), (133.31, None, None), (130.42, None, None), (129.58, None, None), (129.37, None, None), (128.75, None, None), (123.96, None, None), (120.82, None, None), (117.32, None, None), (52.93, None, None), (52.86, None, None)] | 15 | 13 | 13 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1c(O)cccc1)c1ccc(Br)cc1 | 10 | 10 | [0.15105939 0.31914065 0.28251142 0.42695313] | [0.14802163 0.46445315 0.84946742 0.67148443] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.55 (m, 3H), 7.05-7.30 (m, 4H), 6.80-6.95 (m, 2H), 5.13 (hept, J = 8.4 Hz, 1H), 5.04 (s, 1H), 1.30 (d, J = 8.4 Hz, 3H), 1.27 (d, J = 8.4 Hz, 3H) | null | [('m', [], '3H', 7.55, 7.4), ('m', [], '4H', 7.3, 7.05), ('m', [], '2H', 6.95, 6.8), ('hept', ['8.4Hz'], '1H', 5.13, 5.13), ('s', [], '1H', 5.04, 5.04), ('d', ['8.4Hz'], '3H', 1.3, 1.3), ('d', ['8.4Hz'], '3H', 1.27, 1.27)] | 17 | 10 | 17 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1c(O)cccc1)c1ccc(Br)cc1 | 10 | 10 | [0.15105939 0.31914065 0.28251142 0.42695313] | [0.14802163 0.46445315 0.84946742 0.67148443] | 13C NMR | 100 MHz | CDCl3 | 174.16, 154.63, 136.21, 131.68, 130.77, 129.67, 129.46, 123.69, 121.36, 120.74, 117.76, 70.08, 54.13, 21.63, 21.56 | null | [(174.16, None, None), (154.63, None, None), (136.21, None, None), (131.68, None, None), (130.77, None, None), (129.67, None, None), (129.46, None, None), (123.69, None, None), (121.36, None, None), (120.74, None, None), (117.76, None, None), (70.08, None, None), (54.13, None, None), (21.63, None, None), (21.56, None, ... | 17 | 14 | 15 |
10.1002_anie.201608937 | COC(=O)C(c1ccc(Br)cc1)c1ccccc1O | 10 | 10 | [0.15133554 0.74453126 0.28554919 0.85156257] | [0.17232369 0.89062507 0.80859575 0.90625007] | 1H NMR | 400 MHz | CDCl3 | 7.45 (d, J = 8.4 Hz, 2H), 7.05-7.25 (m, 4H), 6.80-6.95 (m, 3H), 5.15 (s, 1H), 3.80 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.45, 7.45), ('m', [], '4H', 7.25, 7.05), ('m', [], '3H', 6.95, 6.8), ('s', [], '1H', 5.15, 5.15), ('s', [], '3H', 3.8, 3.8)] | 13 | 9 | 13 |
10.1002_anie.201608937 | COC(=O)C(c1ccc(Br)cc1)c1ccccc1O | 10 | 10 | [0.15133554 0.74453126 0.28554919 0.85156257] | [0.17232369 0.89062507 0.80859575 0.90625007] | 13C NMR | 100 MHz | CDCl3 | 174.69, 154.14, 136.06, 131.72, 130.39, 129.96, 129.37, 123.93, 121.46, 120.86, 117.21, 52.95, 52.86 | null | [(174.69, None, None), (154.14, None, None), (136.06, None, None), (131.72, None, None), (130.39, None, None), (129.96, None, None), (129.37, None, None), (123.93, None, None), (121.46, None, None), (120.86, None, None), (117.21, None, None), (52.95, None, None), (52.86, None, None)] | 15 | 13 | 13 |
10.1002_anie.201608937 | CC(C)OC(C(c1ccc(C)cc1)c1c(O)cccc1)=O | 11 | 11 | [0.15078323 0.28320314 0.2833399 0.39101564] | [0.1474693 0.41718751 0.84836274 0.59843753] | 1H NMR | 400 MHz | CDCl3 | 7.81 (s, 1H), 7.10-7.25 (m, 6H), 6.85-6.95 (m, 2H), 5.15 (hept, J = 6.0 Hz, 1H), 5.04 (s, 1H), 2.33 (s, 3H), 1.32 (d, J = 6.0 Hz, 3H), 1.29 (d, J = 6.0 Hz, 3H) | null | [('s', [], '1H', 7.81, 7.81), ('m', [], '6H', 7.25, 7.1), ('m', [], '2H', 6.95, 6.85), ('hept', ['6.0Hz'], '1H', 5.15, 5.15), ('s', [], '1H', 5.04, 5.04), ('s', [], '3H', 2.33, 2.33), ('d', ['6.0Hz'], '3H', 1.32, 1.32), ('d', ['6.0Hz'], '3H', 1.29, 1.29)] | 20 | 11 | 20 |
10.1002_anie.201608937 | CC(C)OC(C(c1ccc(C)cc1)c1c(O)cccc1)=O | 11 | 11 | [0.15078323 0.28320314 0.2833399 0.39101564] | [0.1474693 0.41718751 0.84836274 0.59843753] | 13C NMR | 100 MHz | CDCl3 | 174.97, 155.00, 136.99, 133.98, 131.12, 129.32, 129.27, 127.57, 124.07, 120.52, 117.96, 69.89, 54.91, 21.64, 21.59, 20.99 | null | [(174.97, None, None), (155.0, None, None), (136.99, None, None), (133.98, None, None), (131.12, None, None), (129.32, None, None), (129.27, None, None), (127.57, None, None), (124.07, None, None), (120.52, None, None), (117.96, None, None), (69.89, None, None), (54.91, None, None), (21.64, None, None), (21.59, None, N... | 18 | 15 | 16 |
10.1002_anie.201608937 | COC(=O)C(c1ccc(C)cc1)c1ccccc1O | 11 | 11 | [0.1516117 0.67109379 0.28582536 0.79765628] | [0.14802163 0.81640632 0.84836274 0.91328129] | 1H NMR | 400 MHz | CDCl3 | 7.05-7.25 (m, 7H), 6.80-6.92 (m, 2H), 5.14 (s, 1H), 3.81 (s, 3H), 2.33 (s, 3H) | null | [('m', [], '7H', 7.25, 7.05), ('m', [], '2H', 6.92, 6.8), ('s', [], '1H', 5.14, 5.14), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 2.33, 2.33)] | 16 | 10 | 16 |
10.1002_anie.201608937 | COC(=O)C(c1ccc(C)cc1)c1ccccc1O | 11 | 11 | [0.1516117 0.67109379 0.28582536 0.79765628] | [0.14802163 0.81640632 0.84836274 0.91328129] | 13C NMR | 100 MHz | CDCl3 | 175.47, 154.53, 137.16, 133.80, 130.79, 129.39, 129.22, 127.87, 124.28, 120.69, 117.52, 53.76, 52.86, 21.01 | null | [(175.47, None, None), (154.53, None, None), (137.16, None, None), (133.8, None, None), (130.79, None, None), (129.39, None, None), (129.22, None, None), (127.87, None, None), (124.28, None, None), (120.69, None, None), (117.52, None, None), (53.76, None, None), (52.86, None, None), (21.01, None, None)] | 16 | 14 | 14 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1c(F)cccc1)c1c(O)cccc1 | 12 | 12 | [0.15133554 0.19970705 0.2833399 0.28554689] | [0.1474693 0.31503908 0.85222902 0.55078129] | 1H NMR | 400 MHz | CDCl3 | 7.05-7.35 (m, 7H), 6.85-6.95 (m, 2H), 5.33 (s, 1H), 5.16 (hept, J = 6.4 Hz, 1H), 1.32 (d, J = 6.4 Hz, 3H), 1.28 (d, J = 6.4 Hz, 3H) | null | [('m', [], '7H', 7.35, 7.05), ('m', [], '2H', 6.95, 6.85), ('s', [], '1H', 5.33, 5.33), ('hept', ['6.4Hz'], '1H', 5.16, 5.16), ('d', ['6.4Hz'], '3H', 1.32, 1.32), ('d', ['6.4Hz'], '3H', 1.28, 1.28)] | 17 | 12 | 17 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1c(F)cccc1)c1c(O)cccc1 | 12 | 12 | [0.15133554 0.19970705 0.2833399 0.28554689] | [0.1474693 0.31503908 0.85222902 0.55078129] | 13C NMR | 100 MHz | CDCl3 | 173.79, 160.66 (d, J = 245 Hz, 1C), 154.86, 130.91, 129.68 (d, J = 3.0 Hz, 1C), 129.42, 129.17(d, J = 9.0 Hz, 1C), 124.35 (d, J = 15 Hz, 1C), 124.11 (d, J = 3.0 Hz, 1C), 122.21, 120.74, 117.43, 115.30 (d, J = 22 Hz, 1C), 69.91, 48.36 (d, J = 3.0 Hz, 1C), 21.47, 21.40 | null | [(173.79, None, None), (160.66, 'd', 245.0), (154.86, None, None), (130.91, None, None), (129.68, 'd', 3.0), (129.42, None, None), (129.17, 'd', 9.0), (124.35, 'd', 15.0), (124.11, 'd', 3.0), (122.21, None, None), (120.74, None, None), (117.43, None, None), (115.3, 'd', 22.0), (69.91, None, None), (48.36, 'd', 3.0), (2... | 17 | 16 | 17 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1c(Cl)cccc1)c1c(O)cccc1 | 12 | 12 | [0.15105939 0.61679693 0.28278759 0.70351564] | [0.14802163 0.73281251 0.84836274 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 7.38-7.45 (m, 1H), 7.15-7.30 (m, 4H), 7.05-7.10 (m,1H), 6.80-6.95 (m, 2H), 6.66 (s, 1H), 5.49 (s, 1H), 5.13 (hept, J = 6.4 Hz, 1H), 1.28 (d, J = 6.4 Hz, 3H), 1.23 (d, J = 6.4 Hz, 3H) | null | [('m', [], '1H', 7.45, 7.38), ('m', [], '4H', 7.3, 7.15), ('m', [], '1H', 7.1, 7.05), ('m', [], '2H', 6.95, 6.8), ('s', [], '1H', 6.66, 6.66), ('s', [], '1H', 5.49, 5.49), ('hept', ['6.4Hz'], '1H', 5.13, 5.13), ('d', ['6.4Hz'], '3H', 1.28, 1.28), ('d', ['6.4Hz'], '3H', 1.23, 1.23)] | 17 | 12 | 17 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1c(Cl)cccc1)c1c(O)cccc1 | 12 | 12 | [0.15105939 0.61679693 0.28278759 0.70351564] | [0.14802163 0.73281251 0.84836274 0.91406257] | 13C NMR | 100 MHz | CDCl3 | 173.16, 154.50, 135.04, 134.36, 130.52, 129.92, 129.65, 129.21, 128.68, 126.87, 122.85, 120.76, 116.92, 69.63, 51.22, 21.49 | null | [(173.16, None, None), (154.5, None, None), (135.04, None, None), (134.36, None, None), (130.52, None, None), (129.92, None, None), (129.65, None, None), (129.21, None, None), (128.68, None, None), (126.87, None, None), (122.85, None, None), (120.76, None, None), (116.92, None, None), (69.63, None, None), (51.22, None,... | 17 | 16 | 16 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1c(O)cccc1)c1c(Br)cccc1 | 13 | 13 | [0.15105939 0.1716797 0.28306376 0.25800782] | [0.14802163 0.28828126 0.84891508 0.49570315] | 1H NMR | 400 MHz | CDCl3 | 7.55-7.65 (m, 1H), 7.00-7.30 (m, 5H), 6.75-6.90 (m, 2H), 6.42 (s, 1H), 5.50 (s, 1H), 5.11 (hept, J = 6.4 Hz, 1H), 1.25 (d, J = 6.4 Hz, 3H), 1.21 (d, J = 6.4 Hz, 3H) | null | [('m', [], '1H', 7.65, 7.55), ('m', [], '5H', 7.3, 7.0), ('m', [], '2H', 6.9, 6.75), ('s', [], '1H', 6.42, 6.42), ('s', [], '1H', 5.5, 5.5), ('hept', ['6.4Hz'], '1H', 5.11, 5.11), ('d', ['6.4Hz'], '3H', 1.25, 1.25), ('d', ['6.4Hz'], '3H', 1.21, 1.21)] | 17 | 12 | 17 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1c(O)cccc1)c1c(Br)cccc1 | 13 | 13 | [0.15105939 0.1716797 0.28306376 0.25800782] | [0.14802163 0.28828126 0.84891508 0.49570315] | 13C NMR | 100 MHz | CDCl3 | 172.90, 154.24, 136.90, 133.01, 130.23, 130.13, 129.08, 128.88, 127.48, 125.12, 123.34, 120.72, 116.65, 69.53, 53.17, 21.53, 21.51 | null | [(172.9, None, None), (154.24, None, None), (136.9, None, None), (133.01, None, None), (130.23, None, None), (130.13, None, None), (129.08, None, None), (128.88, None, None), (127.48, None, None), (125.12, None, None), (123.34, None, None), (120.72, None, None), (116.65, None, None), (69.53, None, None), (53.17, None, ... | 17 | 16 | 17 |
10.1002_anie.201608937 | CC(C)OC(C(c1c(C)cccc1)c1c(O)cccc1)=O | 13 | 13 | [0.15105939 0.56835941 0.2833399 0.65507815] | [0.14802163 0.69609378 0.84946742 0.90312503] | 1H NMR | 400 MHz | CDCl3 | 7.05-7.30 (m, 5H), 7.40-7.45 (m, 1H), 6.70-6.85 (m, 2H), 6.52 (s, 1H), 5.31 (s, 1H), 5.11 (hept, J = 6.0 Hz, 1H), 2.27 (s, 3H), 1.24 (d, J = 6.0 Hz, 3H), 1.22 (d, J = 6.0 Hz, 3H) | null | [('m', [], '5H', 7.3, 7.05), ('m', [], '1H', 7.45, 7.4), ('m', [], '2H', 6.85, 6.7), ('s', [], '1H', 6.52, 6.52), ('s', [], '1H', 5.31, 5.31), ('hept', ['6.0Hz'], '1H', 5.11, 5.11), ('s', [], '3H', 2.27, 2.27), ('d', ['6.0Hz'], '3H', 1.24, 1.24), ('d', ['6.0Hz'], '3H', 1.22, 1.22)] | 20 | 13 | 20 |
10.1002_anie.201608937 | CC(C)OC(C(c1c(C)cccc1)c1c(O)cccc1)=O | 13 | 13 | [0.15105939 0.56835941 0.2833399 0.65507815] | [0.14802163 0.69609378 0.84946742 0.90312503] | 13C NMR | 100 MHz | CDCl3 | 173.76, 154.24, 136.64, 135.68, 130.66, 130.11, 128.63, 128.05, 127.33, 126.15, 124.30, 120.52, 116.28, 69.16, 49.99, 21.62, 21.50, 19.69 | null | [(173.76, None, None), (154.24, None, None), (136.64, None, None), (135.68, None, None), (130.66, None, None), (130.11, None, None), (128.63, None, None), (128.05, None, None), (127.33, None, None), (126.15, None, None), (124.3, None, None), (120.52, None, None), (116.28, None, None), (69.16, None, None), (49.99, None,... | 18 | 17 | 18 |
10.1002_anie.201608937 | C(C(c1ccccc1C)c1ccccc1O)(OC)=O | 14 | 14 | [0.15105939 0.12265625 0.28582536 0.21035158] | [0.14691699 0.25078126 0.84836274 0.43203126] | 1H NMR | 400 MHz | CDCl3 | 7.10-7.30 (m, 5H), 6.93 (dd, J = 7.6 Hz, 1.6 Hz, 1H), 6.80-6.90 (m, 1H), 6.77 (d, J = 8.0 Hz, 1H), 6.18 (s, 1H), 5.43 (s, 1H), 3.78 (s, 3H), 2.28 (s, 3H) | null | [('m', [], '5H', 7.3, 7.1), ('dd', ['7.6Hz', '1.6Hz'], '1H', 6.93, 6.93), ('m', [], '1H', 6.9, 6.8), ('d', ['8.0Hz'], '1H', 6.77, 6.77), ('s', [], '1H', 6.18, 6.18), ('s', [], '1H', 5.43, 5.43), ('s', [], '3H', 3.78, 3.78), ('s', [], '3H', 2.28, 2.28)] | 16 | 12 | 16 |
10.1002_anie.201608937 | C(C(c1ccccc1C)c1ccccc1O)(OC)=O | 14 | 14 | [0.15105939 0.12265625 0.28582536 0.21035158] | [0.14691699 0.25078126 0.84836274 0.43203126] | 13C NMR | 100 MHz | CDCl3 | 174.50, 153.95, 136.67, 135.50, 130.74, 130.02, 128.70, 128.12, 127.48, 126.25, 124.31, 120.73, 116.08, 52.59, 49.11, 19.61 | null | [(174.5, None, None), (153.95, None, None), (136.67, None, None), (135.5, None, None), (130.74, None, None), (130.02, None, None), (128.7, None, None), (128.12, None, None), (127.48, None, None), (126.25, None, None), (124.31, None, None), (120.73, None, None), (116.08, None, None), (52.59, None, None), (49.11, None, N... | 16 | 16 | 16 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccc2ccccc2c1)c1ccccc1O | 14 | 14 | [0.15133554 0.50000004 0.28306376 0.61250004] | [0.14802163 0.64921878 0.84836274 0.85859379] | 1H NMR | 400 MHz | CDCl3 | 7.70-7.95 (m, 4H), 7.66 (s, 1H), 7.40-7.60 (m, 3H), 7.15-7.25 (m, 2H), 6.85-6.95 (m, 2H), 5.30 (s, 1H), 5.21 (hept, J = 6.4 Hz, 1H), 1.34 (d, J = 6.4 Hz, 3H), 1.32 (d, J = 6.4 Hz, 3H) | null | [('m', [], '4H', 7.95, 7.7), ('s', [], '1H', 7.66, 7.66), ('m', [], '3H', 7.6, 7.4), ('m', [], '2H', 7.25, 7.15), ('m', [], '2H', 6.95, 6.85), ('s', [], '1H', 5.3, 5.3), ('hept', ['6.4Hz'], '1H', 5.21, 5.21), ('d', ['6.4Hz'], '3H', 1.34, 1.34), ('d', ['6.4Hz'], '3H', 1.32, 1.32)] | 20 | 15 | 20 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccc2ccccc2c1)c1ccccc1O | 14 | 14 | [0.15133554 0.50000004 0.28306376 0.61250004] | [0.14802163 0.64921878 0.84836274 0.85859379] | 13C NMR | 100 MHz | CDCl3 | 174.78, 154.82, 134.50, 133.30, 132.52, 130.95, 129.26, 128.32, 127.99, 127.51, 126.64, 126.14, 126.09, 125.98, 124.12, 120.57, 117.60, 69.87, 54.75, 21.64, 21.59 | null | [(174.78, None, None), (154.82, None, None), (134.5, None, None), (133.3, None, None), (132.52, None, None), (130.95, None, None), (129.26, None, None), (128.32, None, None), (127.99, None, None), (127.51, None, None), (126.64, None, None), (126.14, None, None), (126.09, None, None), (125.98, None, None), (124.12, None... | 21 | 20 | 21 |
10.1002_anie.201608937 | COC(=O)C(c1ccc2ccccc2c1)c1ccccc1O | 15 | 15 | [0.15105939 0.09179688 0.2861015 0.20585939] | [0.14691699 0.24218752 0.84836274 0.42109376] | 1H NMR | 400 MHz | CDCl3 | 7.70-7.90 (m, 4H), 7.30-7.55 (m, 3H), 7.10-7.25 (m, 2H), 7.04 (s, 1H), 6.80-6.95 (m, 2H), 5.37 (s, 1H), 3.85 (s, 3H) | null | [('m', [], '4H', 7.9, 7.7), ('m', [], '3H', 7.55, 7.3), ('m', [], '2H', 7.25, 7.1), ('s', [], '1H', 7.04, 7.04), ('m', [], '2H', 6.95, 6.8), ('s', [], '1H', 5.37, 5.37), ('s', [], '3H', 3.85, 3.85)] | 16 | 14 | 16 |
10.1002_anie.201608937 | COC(=O)C(c1ccc2ccccc2c1)c1ccccc1O | 15 | 15 | [0.15105939 0.09179688 0.2861015 0.20585939] | [0.14691699 0.24218752 0.84836274 0.42109376] | 13C NMR | 100 MHz | CDCl3 | 175.11, 154.46, 134.27, 133.30, 132.58, 130.80, 129.30, 128.43, 128.00, 127.55, 126.83, 126.20, 126.07, 124.19, 120.79, 117.37, 53.89, 52.92 | null | [(175.11, None, None), (154.46, None, None), (134.27, None, None), (133.3, None, None), (132.58, None, None), (130.8, None, None), (129.3, None, None), (128.43, None, None), (128.0, None, None), (127.55, None, None), (126.83, None, None), (126.2, None, None), (126.07, None, None), (124.19, None, None), (120.79, None, N... | 19 | 19 | 18 |
10.1002_anie.201608937 | CC(C)OC(C(c1cc(C(F)(F)F)ccc1)c1c(O)cccc1)=O | 15 | 15 | [0.15105939 0.49453126 0.2833399 0.58515629] | [0.14802163 0.62187503 0.84836274 0.83046876] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.60 (m, 4H), 7.30 (s, 1H), 7.10-7.25 (m, 2H), 6.85-6.95 (m, 2H), 5.10-5.25 (m, 2H), 1.31 (d, J = 6.0 Hz, 3H), 1.28 (d, J = 6.0 Hz, 3H) | null | [('m', [], '4H', 7.6, 7.4), ('s', [], '1H', 7.3, 7.3), ('m', [], '2H', 7.25, 7.1), ('m', [], '2H', 6.95, 6.85), ('m', [], '2H', 5.25, 5.1), ('d', ['6.0Hz'], '3H', 1.31, 1.31), ('d', ['6.0Hz'], '3H', 1.28, 1.28)] | 17 | 12 | 17 |
10.1002_anie.201608937 | CC(C)OC(C(c1cc(C(F)(F)F)ccc1)c1c(O)cccc1)=O | 15 | 15 | [0.15105939 0.49453126 0.2833399 0.58515629] | [0.14802163 0.62187503 0.84836274 0.83046876] | 13C NMR | 100 MHz | CDCl3 | 173.80, 154.54, 138.26, 131.44, 130.70, 129.56, 129.05, 124.87 (q, J = 4.0 Hz, 1C), 124.20 (q, J = 4.0 Hz, 1C), 123.99 (q, J = 270 Hz, 1C), 123.54, 120.89, 117.68, 70.18, 54.12, 21.57, 21.53 | null | [(173.8, None, None), (154.54, None, None), (138.26, None, None), (131.44, None, None), (130.7, None, None), (129.56, None, None), (129.05, None, None), (124.87, 'q', 4.0), (124.2, 'q', 4.0), (123.99, 'q', 270.0), (123.54, None, None), (120.89, None, None), (117.68, None, None), (70.18, None, None), (54.12, None, None)... | 18 | 17 | 17 |
10.1002_anie.201608937 | C(c1cccc(C(C(OC)=O)c2ccccc2O)c1)(F)(F)F | 16 | 16 | [0.15105939 0.09628907 0.28554919 0.18710938] | [0.14857395 0.22343751 0.85167668 0.43046878] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.70 (m, 4H), 7.05-7.25 (m, 2H), 6.80-7.00 (m, 2H), 6.71 (s, 1H), 5.26 (s, 1H), 3.82 (s, 3H) | null | [('m', [], '4H', 7.7, 7.4), ('m', [], '2H', 7.25, 7.05), ('m', [], '2H', 7.0, 6.8), ('s', [], '1H', 6.71, 6.71), ('s', [], '1H', 5.26, 5.26), ('s', [], '3H', 3.82, 3.82)] | 13 | 11 | 13 |
10.1002_anie.201608937 | C(c1cccc(C(C(OC)=O)c2ccccc2O)c1)(F)(F)F | 16 | 16 | [0.15105939 0.09628907 0.28554919 0.18710938] | [0.14857395 0.22343751 0.85167668 0.43046878] | 13C NMR | 100 MHz | CDCl3 | 174.31, 154.05, 138.16, 131.72, 130.91 (q, J = 32 Hz, 1C), 130.33, 129.48, 129.07, 125.16 (q, J = 3 Hz, 1C), 124.31 (q, J = 4 Hz, 1C), 123.80, 124.56 (q, J = 271 Hz, 1C), 121.02, 117.17, 52.99, 52.91 | null | [(174.31, None, None), (154.05, None, None), (138.16, None, None), (131.72, None, None), (130.91, 'q', 32.0), (130.33, None, None), (129.48, None, None), (129.07, None, None), (125.16, 'q', 3.0), (124.31, 'q', 4.0), (123.8, None, None), (124.56, 'q', 271.0), (121.02, None, None), (117.17, None, None), (52.99, None, Non... | 16 | 16 | 16 |
10.1002_anie.201608937 | C(=O)(OC(C)C)C(C1C(O)=CC=CC=1)C1C=C(Cl)C=CC=1 | 16 | 16 | [0.1516117 0.50468753 0.28361607 0.59531252] | [0.14802163 0.63125001 0.85057205 0.83671878] | 1H NMR | 400 MHz | CDCl3 | 7.45 (s, 1H), 7.05-7.25 (m, 6H), 6.85-6.95 (m, 2H), 5.14 (hept, J = 6.4 Hz, 1H), 5.08 (s, 1H), 1.31 (d, J = 6.4 Hz, 3H), 1.27 (d, J = 6.4 Hz, 3H) | null | [('s', [], '1H', 7.45, 7.45), ('m', [], '6H', 7.25, 7.05), ('m', [], '2H', 6.95, 6.85), ('hept', ['6.4Hz'], '1H', 5.14, 5.14), ('s', [], '1H', 5.08, 5.08), ('d', ['6.4Hz'], '3H', 1.31, 1.31), ('d', ['6.4Hz'], '3H', 1.27, 1.27)] | 17 | 12 | 17 |
10.1002_anie.201608937 | C(=O)(OC(C)C)C(C1C(O)=CC=CC=1)C1C=C(Cl)C=CC=1 | 16 | 16 | [0.1516117 0.50468753 0.28361607 0.59531252] | [0.14802163 0.63125001 0.85057205 0.83671878] | 13C NMR | 100 MHz | CDCl3 | 173.94, 154.59, 139.20, 134.42, 130.75, 129.77, 129.47, 128.19, 127.53, 126.15, 123.59, 120.74, 117.66, 70.08, 54.08, 21.62, 21.54 | null | [(173.94, None, None), (154.59, None, None), (139.2, None, None), (134.42, None, None), (130.75, None, None), (129.77, None, None), (129.47, None, None), (128.19, None, None), (127.53, None, None), (126.15, None, None), (123.59, None, None), (120.74, None, None), (117.66, None, None), (70.08, None, None), (54.08, None,... | 17 | 16 | 17 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1c(O)cccc1)c1cc(Br)ccc1 | 17 | 17 | [0.15105939 0.09765626 0.28306376 0.1873047 ] | [0.14802163 0.22304689 0.84946742 0.43046878] | 1H NMR | 400 MHz | CDCl3 | 7.35-7.454 (m, 3H), 7.105-7.25 (m, 4H), 6.85-6.95 (m, 2H), 5.14 (hept, J = 6.0 Hz, 1H), 5.05 (s, 1H), 1.30 (d, J = 6.0 Hz, 3H), 1.27 (d, J = 6.0 Hz, 3H) | null | [('m', [], '3H', 7.45, 7.35), ('m', [], '4H', 7.25, 7.11), ('m', [], '2H', 6.95, 6.85), ('hept', ['6.0Hz'], '1H', 5.14, 5.14), ('s', [], '1H', 5.05, 5.05), ('d', ['6.0Hz'], '3H', 1.3, 1.3), ('d', ['6.0Hz'], '3H', 1.27, 1.27)] | 17 | 12 | 17 |
10.1002_anie.201608937 | CC(C)OC(C(c1cc(OC)ccc1)c1c(O)cccc1)=O | 17 | 17 | [0.15105939 0.50390629 0.2874823 0.59453128] | [0.14802163 0.63125001 0.84946742 0.83671878] | 1H NMR | 400 MHz | CDCl3 | 7.71 (s, 1H), 7.15-7.25 (m, 2H), 7.05-7.10 (m, 1H), 6.75-6.90 (m, 5H), 5.13 (hept, J = 6.4 Hz, 1H), 5.05 (s, 1H), 3.74 (s, 3H), 1.30 (d, J = 6.4 Hz, 3H), 1.27 (d, J = 6.4 Hz, 3H) | null | [('s', [], '1H', 7.71, 7.71), ('m', [], '2H', 7.25, 7.15), ('m', [], '1H', 7.1, 7.05), ('m', [], '5H', 6.9, 6.75), ('hept', ['6.4Hz'], '1H', 5.13, 5.13), ('s', [], '1H', 5.05, 5.05), ('s', [], '3H', 3.74, 3.74), ('d', ['6.4Hz'], '3H', 1.3, 1.3), ('d', ['6.4Hz'], '3H', 1.27, 1.27)] | 20 | 13 | 20 |
10.1002_anie.201608937 | CC(C)OC(C(c1cc(OC)ccc1)c1c(O)cccc1)=O | 17 | 17 | [0.15105939 0.50390629 0.2874823 0.59453128] | [0.14802163 0.63125001 0.84946742 0.83671878] | 13C NMR | 100 MHz | CDCl3 | 174.56, 159.70, 154.90, 138.57, 131.06, 129.56, 129.31, 123.88, 120.53, 120.15, 117.78, 113.83, 112.54, 69.90, 55.10, 54.93, 21.63, 21.58 | null | [(174.56, None, None), (159.7, None, None), (154.9, None, None), (138.57, None, None), (131.06, None, None), (129.56, None, None), (129.31, None, None), (123.88, None, None), (120.53, None, None), (120.15, None, None), (117.78, None, None), (113.83, None, None), (112.54, None, None), (69.9, None, None), (55.1, None, No... | 18 | 17 | 18 |
10.1002_anie.201608937 | COC(=O)C(c1ccccc1)c1cc(OC)ccc1O | 18 | 18 | [0.15105939 0.09033204 0.28554919 0.16884767] | [0.14691699 0.20507814 0.84836274 0.35742191] | 1H NMR | 400 MHz | CDCl3 | 7.25-7.40 (m, 5H), 6.65-6.80 (m, 4H), 5.19 (s, 1H), 3.79 (s, 3H), 3.71 (s, 3H) | null | [('m', [], '5H', 7.4, 7.25), ('m', [], '4H', 6.8, 6.65), ('s', [], '1H', 5.19, 5.19), ('s', [], '3H', 3.79, 3.79), ('s', [], '3H', 3.71, 3.71)] | 16 | 10 | 16 |
10.1002_anie.201608937 | COC(=O)C(c1ccccc1)c1cc(OC)ccc1O | 18 | 18 | [0.15105939 0.09033204 0.28554919 0.16884767] | [0.14691699 0.20507814 0.84836274 0.35742191] | 13C NMR | 100 MHz | CDCl3 | 174.80, 153.39, 148.13, 136.79, 128.64, 128.22, 127.41, 125.44, 117.60, 116.19, 113.79, 55.63, 53.31, 52.75 | null | [(174.8, None, None), (153.39, None, None), (148.13, None, None), (136.79, None, None), (128.64, None, None), (128.22, None, None), (127.41, None, None), (125.44, None, None), (117.6, None, None), (116.19, None, None), (113.79, None, None), (55.63, None, None), (53.31, None, None), (52.75, None, None)] | 16 | 14 | 14 |
10.1002_anie.201608937 | COC1C=C([C@@H](C2C=CC=CC=2)C(OC(C)C)=O)C(O)=CC=1 | 18 | 18 | [0.15078323 0.42343752 0.28223527 0.50156252] | [0.14857395 0.53828129 0.84891508 0.74609382] | 1H NMR | 400 MHz | CDCl3 | 7.20-7.40 (m, 6H), 6.84 (d, J = 8.4 Hz, 1H), 6.77 (d, J = 2.8 Hz, 1H), 6.72 (dd, J = 8.4 Hz, 2.8 Hz, 1H), 5.13 (hept, J = 6.4 Hz, 1H), 5.02 (s, 1H), 3.73 (s, 3H), 1.30 (d, J = 6.4 Hz, 3H), 1.28 (d, J = 6.4 Hz, 3H) | null | [('m', [], '6H', 7.4, 7.2), ('d', ['8.4Hz'], '1H', 6.84, 6.84), ('d', ['2.8Hz'], '1H', 6.77, 6.77), ('dd', ['8.4Hz', '2.8Hz'], '1H', 6.72, 6.72), ('hept', ['6.4Hz'], '1H', 5.13, 5.13), ('s', [], '1H', 5.02, 5.02), ('s', [], '3H', 3.73, 3.73), ('d', ['6.4Hz'], '3H', 1.3, 1.3), ('d', ['6.4Hz'], '3H', 1.28, 1.28)] | 20 | 11 | 20 |
10.1002_anie.201608937 | O(c1ccc(O)c(C(C(OC)=O)c2ccccc2)c1)Cc1ccccc1 | 19 | 19 | [0.15105939 0.0918457 0.28582536 0.16953125] | [0.14691699 0.20507814 0.84836274 0.35742191] | 1H NMR | 400 MHz | CDCl3 | 7.20-7.45 (m, 10H), 6.65-6.85 (m, 4H), 5.18 (s, 1H), 4.97 (s, 2H), 3.80 (s, 3H) | null | [('m', [], '10H', 7.45, 7.2), ('m', [], '4H', 6.85, 6.65), ('s', [], '1H', 5.18, 5.18), ('s', [], '2H', 4.97, 4.97), ('s', [], '3H', 3.8, 3.8)] | 20 | 13 | 20 |
10.1002_anie.201608937 | O(c1ccc(O)c(C(C(OC)=O)c2ccccc2)c1)Cc1ccccc1 | 19 | 19 | [0.15105939 0.0918457 0.28582536 0.16953125] | [0.14691699 0.20507814 0.84836274 0.35742191] | 13C NMR | 100 MHz | CDCl3 | 174.78, 152.62, 148.30, 137.02, 136.75, 128.66, 128.47, 128.22, 127.85, 127.54, 127.42, 125.40, 117.66, 117.25, 115.02, 70.61, 53.32, 52.78 | null | [(174.78, None, None), (152.62, None, None), (148.3, None, None), (137.02, None, None), (136.75, None, None), (128.66, None, None), (128.47, None, None), (128.22, None, None), (127.85, None, None), (127.54, None, None), (127.42, None, None), (125.4, None, None), (117.66, None, None), (117.25, None, None), (115.02, None... | 22 | 18 | 18 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(O)ccc(OCc2ccccc2)c1 | 19 | 19 | [0.15105939 0.42421876 0.28306376 0.50234376] | [0.1474693 0.53828129 0.84836274 0.71953128] | 1H NMR | 400 MHz | CDCl3 | 7.20-7.40 (m, 11H), 6.70-6.85 (m, 3H), 5.11 (hept, J = 6.4 Hz, 1H), 5.04 (s, 1H), 4.94 (s, 2H), 1.27 (d, J = 6.4 Hz, 3H), 1.25 (d, J = 6.4 Hz, 3H) | null | [('m', [], '11H', 7.4, 7.2), ('m', [], '3H', 6.85, 6.7), ('hept', ['6.4Hz'], '1H', 5.11, 5.11), ('s', [], '1H', 5.04, 5.04), ('s', [], '2H', 4.94, 4.94), ('d', ['6.4Hz'], '3H', 1.27, 1.27), ('d', ['6.4Hz'], '3H', 1.25, 1.25)] | 24 | 14 | 24 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(O)ccc(OCc2ccccc2)c1 | 19 | 19 | [0.15105939 0.42421876 0.28306376 0.50234376] | [0.1474693 0.53828129 0.84836274 0.71953128] | 13C NMR | 100 MHz | CDCl3 | 174.22, 152.54, 148.77, 137.08, 136.90, 128.59, 128.46, 127.91, 127.83, 127.52, 127.29, 125.10, 118.15, 117.54, 115.20, 70.63, 69.74, 54.52, 21.59, 21.57 | null | [(174.22, None, None), (152.54, None, None), (148.77, None, None), (137.08, None, None), (136.9, None, None), (128.59, None, None), (128.46, None, None), (127.91, None, None), (127.83, None, None), (127.52, None, None), (127.29, None, None), (125.1, None, None), (118.15, None, None), (117.54, None, None), (115.2, None,... | 24 | 19 | 20 |
10.1002_anie.201608937 | CC(C)OC(C(c1c(O)ccc(C)c1)c1ccccc1)=O | 19 | 19 | [0.15105939 0.78593753 0.28361607 0.86406253] | [0.14802163 0.90000006 0.84725811 0.91562506] | 1H NMR | 400 MHz | CDCl3 | 7.62 (s, 1H), 7.20-7.35 (m, 5H), 7.01 (dd, J = 8.0 Hz, 1.6 Hz, 1H), 6.92 (d, J = 1.6 Hz, 1H), 6.81 (d, J = 8.0 Hz, 1H), 5.13 (hept, J = 6.0 Hz, 1H), 5.01 (s, 1H), 2.25 (s, 3H), 1.31 (d, J = 6.4 Hz, 3H), 1.28 (d, J = 6.4 Hz, 3H) | null | [('s', [], '1H', 7.62, 7.62), ('m', [], '5H', 7.35, 7.2), ('dd', ['8.0Hz', '1.6Hz'], '1H', 7.01, 7.01), ('d', ['1.6Hz'], '1H', 6.92, 6.92), ('d', ['8.0Hz'], '1H', 6.81, 6.81), ('hept', ['6.0Hz'], '1H', 5.13, 5.13), ('s', [], '1H', 5.01, 5.01), ('s', [], '3H', 2.25, 2.25), ('d', ['6.4Hz'], '3H', 1.31, 1.31), ('d', ['6.4... | 20 | 11 | 20 |
10.1002_anie.201608937 | CC(C)OC(C(c1c(O)ccc(C)c1)c1ccccc1)=O | 19 | 19 | [0.15105939 0.78593753 0.28361607 0.86406253] | [0.14802163 0.90000006 0.84725811 0.91562506] | 13C NMR | 100 MHz | CDCl3 | 174.90, 152.74, 137.10, 131.71, 129.90, 129.76, 128.60, 127.67, 127.28, 123.40, 117.95, 69.96, 55.40, 21.66, 21.60, 20.43 | null | [(174.9, None, None), (152.74, None, None), (137.1, None, None), (131.71, None, None), (129.9, None, None), (129.76, None, None), (128.6, None, None), (127.67, None, None), (127.28, None, None), (123.4, None, None), (117.95, None, None), (69.96, None, None), (55.4, None, None), (21.66, None, None), (21.6, None, None), ... | 18 | 15 | 16 |
10.1002_anie.201608937 | CCc1ccc(O)c(C(C(=O)OC)c2ccccc2)c1 | 20 | 20 | [0.15078323 0.34179691 0.2861015 0.41953127] | [0.14802163 0.45507816 0.85167668 0.6355469 ] | 1H NMR | 400 MHz | CDCl3 | 7.20-7.35 (m, 5H), 7.07 (s, 1H), 7.02 (dd, J = 8.4 Hz, 2.0 Hz, 1H), 6.93 (d, J = 2.0 Hz, 1H), 6.80 (d, J = 2.0 Hz, 1H), 5.13 (s, 1H), 3.80 (s, 3H), 2.55 (q, J = 7.6 Hz, 2H), 1.18 (t, J = 7.6 Hz, 3H) | null | [('m', [], '5H', 7.35, 7.2), ('s', [], '1H', 7.07, 7.07), ('dd', ['8.4Hz', '2.0Hz'], '1H', 7.02, 7.02), ('d', ['2.0Hz'], '1H', 6.93, 6.93), ('d', ['2.0Hz'], '1H', 6.8, 6.8), ('s', [], '1H', 5.13, 5.13), ('s', [], '3H', 3.8, 3.8), ('q', ['7.6Hz'], '2H', 2.55, 2.55), ('t', ['7.6Hz'], '3H', 1.18, 1.18)] | 18 | 11 | 18 |
10.1002_anie.201608937 | CCc1ccc(O)c(C(C(=O)OC)c2ccccc2)c1 | 20 | 20 | [0.15078323 0.34179691 0.2861015 0.41953127] | [0.14802163 0.45507816 0.85167668 0.6355469 ] | 13C NMR | 100 MHz | CDCl3 | 175.47, 152.48, 136.95, 136.46, 130.25, 128.64, 128.58, 127.96, 127.39, 123.57, 117.57, 54.35, 52.89, 27.90, 15.71 | null | [(175.47, None, None), (152.48, None, None), (136.95, None, None), (136.46, None, None), (130.25, None, None), (128.64, None, None), (128.58, None, None), (127.96, None, None), (127.39, None, None), (123.57, None, None), (117.57, None, None), (54.35, None, None), (52.89, None, None), (27.9, None, None), (15.71, None, N... | 17 | 15 | 15 |
10.1002_anie.201608937 | CCc1ccc(O)c(C(C(=O)OC(C)C)c2ccccc2)c1 | 20 | 20 | [0.15078323 0.70234379 0.28306376 0.78046879] | [0.14691699 0.81718753 0.85057205 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 7.67 (s, 1H), 7.20-7.35 (m, 5H), 7.03 (dd, J = 8.0 Hz, 2.0 Hz, 1H), 6.94 (d, J = 2.0 Hz, 1H), 6.82 (d, J = 8.0 Hz, 1H), 5.13 (hept, J = 6.4 Hz, 1H), 5.05 (s, 1H), 2.56 (q, J = 7.6 Hz, 2H), 1.30 (d, J = 6.4 Hz, 3H), 1.28 (d, J = 6.4 Hz, 3H), 1.19 (t, J = 7.6 Hz, 3H) | null | [('s', [], '1H', 7.67, 7.67), ('m', [], '5H', 7.35, 7.2), ('dd', ['8.0Hz', '2.0Hz'], '1H', 7.03, 7.03), ('d', ['2.0Hz'], '1H', 6.94, 6.94), ('d', ['8.0Hz'], '1H', 6.82, 6.82), ('hept', ['6.4Hz'], '1H', 5.13, 5.13), ('s', [], '1H', 5.05, 5.05), ('q', ['7.6Hz'], '2H', 2.56, 2.56), ('d', ['6.4Hz'], '3H', 1.3, 1.3), ('d', ... | 22 | 12 | 22 |
10.1002_anie.201608937 | CCc1ccc(O)c(C(C(=O)OC(C)C)c2ccccc2)c1 | 20 | 20 | [0.15078323 0.70234379 0.28306376 0.78046879] | [0.14691699 0.81718753 0.85057205 0.91406257] | 13C NMR | 100 MHz | CDCl3 | 174.88, 152.81, 137.17, 136.23, 130.44, 128.57, 127.73, 127.24, 123.47, 117.82, 115.09, 69.90, 55.25, 27.88, 21.63, 21.57, 12.71 | null | [(174.88, None, None), (152.81, None, None), (137.17, None, None), (136.23, None, None), (130.44, None, None), (128.57, None, None), (127.73, None, None), (127.24, None, None), (123.47, None, None), (117.82, None, None), (115.09, None, None), (69.9, None, None), (55.25, None, None), (27.88, None, None), (21.63, None, N... | 19 | 16 | 17 |
10.1002_anie.201608937 | c1(-c2ccc(O)c(C(C(OC)=O)c3ccccc3)c2)ccccc1 | 21 | 21 | [0.15078323 0.28632813 0.2861015 0.36445313] | [0.14636467 0.3998047 0.84891508 0.55312501] | 1H NMR | 400 MHz | CDCl3 | 7.50-7.55 (m, 2H), 7.25-7.45 (m, 11H), 6.95 (d, J = 8.4 Hz, 1H), 5.28 (s, 1H), 3.85 (s, 3H) | null | [('m', [], '2H', 7.55, 7.5), ('m', [], '11H', 7.45, 7.25), ('d', ['8.4Hz'], '1H', 6.95, 6.95), ('s', [], '1H', 5.28, 5.28), ('s', [], '3H', 3.85, 3.85)] | 18 | 12 | 18 |
10.1002_anie.201608937 | c1(-c2ccc(O)c(C(C(OC)=O)c3ccccc3)c2)ccccc1 | 21 | 21 | [0.15078323 0.28632813 0.2861015 0.36445313] | [0.14636467 0.3998047 0.84891508 0.55312501] | 13C NMR | 100 MHz | CDCl3 | 175.36, 154.10, 140.52, 136.75, 133.80, 129.49, 128.71, 128.66, 128.05, 127.88, 127.50, 126.67, 124.41, 117.81, 54.06, 52.95 | null | [(175.36, None, None), (154.1, None, None), (140.52, None, None), (136.75, None, None), (133.8, None, None), (129.49, None, None), (128.71, None, None), (128.66, None, None), (128.05, None, None), (127.88, None, None), (127.5, None, None), (126.67, None, None), (124.41, None, None), (117.81, None, None), (54.06, None, ... | 21 | 17 | 16 |
10.1002_anie.201608937 | C1(C=CC=CC=1)C1C=C([C@@H](C2C=CC=CC=2)C(OC(C)C)=O)C(O)=CC=1 | 21 | 21 | [0.15050707 0.61953126 0.28251142 0.69765626] | [0.1474693 0.73281251 0.84891508 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 7.25-7.55 (m, 12H), 7.00 (d, J = 8.4 Hz, 1H), 5.17 (hept, J = 6.4 Hz, 1H), 5.14 (s, 1H), 1.34 (d, J = 6.4 Hz, 3H), 1.31 (d, J = 6.4 Hz, 3H) | null | [('m', [], '12H', 7.55, 7.25), ('d', ['8.4Hz'], '1H', 7.0, 7.0), ('hept', ['6.4Hz'], '1H', 5.17, 5.17), ('s', [], '1H', 5.14, 5.14), ('d', ['6.4Hz'], '3H', 1.34, 1.34), ('d', ['6.4Hz'], '3H', 1.31, 1.31)] | 22 | 13 | 21 |
10.1002_anie.201608937 | C1(C=CC=CC=1)C1C=C([C@@H](C2C=CC=CC=2)C(OC(C)C)=O)C(O)=CC=1 | 21 | 21 | [0.15050707 0.61953126 0.28251142 0.69765626] | [0.1474693 0.73281251 0.84891508 0.91406257] | 13C NMR | 100 MHz | CDCl3 | 174.94, 154.77, 140.56, 136.90, 133.63, 129.99, 128.68, 128.04, 127.70, 127.41, 126.66, 124.07, 118.54, 70.16, 55.59, 21.66, 21.62 | null | [(174.94, None, None), (154.77, None, None), (140.56, None, None), (136.9, None, None), (133.63, None, None), (129.99, None, None), (128.68, None, None), (128.04, None, None), (127.7, None, None), (127.41, None, None), (126.66, None, None), (124.07, None, None), (118.54, None, None), (70.16, None, None), (55.59, None, ... | 23 | 18 | 17 |
10.1002_anie.201608937 | COC(=O)C(c1ccccc1)c1cc(F)ccc1O | 22 | 22 | [0.15078323 0.14726564 0.28554919 0.22421875] | [0.14636467 0.26054689 0.84946742 0.4136719 ] | 1H NMR | 400 MHz | CDCl3 | 7.20-7.40 (m, 5H), 6.70-6.90 (m, 4H), 5.16 (s, 1H), 3.81 (s, 3H) | null | [('m', [], '5H', 7.4, 7.2), ('m', [], '4H', 6.9, 6.7), ('s', [], '1H', 5.16, 5.16), ('s', [], '3H', 3.81, 3.81)] | 13 | 9 | 13 |
10.1002_anie.201608937 | COC(=O)C(c1ccccc1)c1cc(F)ccc1O | 22 | 22 | [0.15078323 0.14726564 0.28554919 0.22421875] | [0.14636467 0.26054689 0.84946742 0.4136719 ] | 13C NMR | 100 MHz | CDCl3 | 174.59, 158.03, 155.66, 150.24, 136.29, 128.83, 128.20, 127.69, 117.76, 116.91 (d, J = 24 Hz, 1C), 115.29 (d, J = 23 Hz, 1C), 53.13, 52.93 | null | [(174.59, None, None), (158.03, None, None), (155.66, None, None), (150.24, None, None), (136.29, None, None), (128.83, None, None), (128.2, None, None), (127.69, None, None), (117.76, None, None), (116.91, 'd', 24.0), (115.29, 'd', 23.0), (53.13, None, None), (52.93, None, None)] | 15 | 13 | 13 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(O)ccc(F)c1 | 22 | 22 | [0.1502309 0.48164067 0.2833399 0.56132815] | [0.1474693 0.59375004 0.84836274 0.77421878] | 1H NMR | 400 MHz | CDCl3 | 7.24-7.40 (m, 6H), 6.75-6.90 (m, 3H), 5.14 (hept, J = 6.4 Hz, 1H), 5.06 (s, 1H), 1.29 (d, J = 6.4 Hz, 6H) | null | [('m', [], '6H', 7.4, 7.24), ('m', [], '3H', 6.9, 6.75), ('hept', ['6.4Hz'], '1H', 5.14, 5.14), ('s', [], '1H', 5.06, 5.06), ('d', ['6.4Hz'], '6H', 1.29, 1.29)] | 17 | 10 | 17 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(O)ccc(F)c1 | 22 | 22 | [0.1502309 0.48164067 0.2833399 0.56132815] | [0.1474693 0.59375004 0.84836274 0.77421878] | 13C NMR | 100 MHz | CDCl3 | 173.99, 157.94, 155.58, 150.69, 136.47, 128.74, 127.94, 127.54, 118.19, 117.11 (d, J = 23 Hz, 1C), 115.35 (d, J = 23 Hz, 1C), 69.99, 54.23, 21.57 | null | [(173.99, None, None), (157.94, None, None), (155.58, None, None), (150.69, None, None), (136.47, None, None), (128.74, None, None), (127.94, None, None), (127.54, None, None), (118.19, None, None), (117.11, 'd', 23.0), (115.35, 'd', 23.0), (69.99, None, None), (54.23, None, None), (21.57, None, None)] | 17 | 14 | 14 |
10.1002_anie.201608937 | c1(C(C(OC)=O)c2cc(Cl)ccc2O)ccccc1 | 23 | 23 | [0.15078323 0.09248048 0.28582536 0.17041017] | [0.14691699 0.20507814 0.84836274 0.35742191] | 1H NMR | 400 MHz | CDCl3 | 7.00-7.40 (m, 8H), 6.78 (d, J = 8.4 Hz, 1H), 5.10 (s, 1H), 3.81 (s, 3H) | null | [('m', [], '8H', 7.4, 7.0), ('d', ['8.4Hz'], '1H', 6.78, 6.78), ('s', [], '1H', 5.1, 5.1), ('s', [], '3H', 3.81, 3.81)] | 13 | 9 | 13 |
10.1002_anie.201608937 | c1(C(C(OC)=O)c2cc(Cl)ccc2O)ccccc1 | 23 | 23 | [0.15078323 0.09248048 0.28582536 0.17041017] | [0.14691699 0.20507814 0.84836274 0.35742191] | 13C NMR | 100 MHz | CDCl3 | 174.87, 153.19, 136.10, 130.42, 129.04, 128.85, 127.99, 127.74, 125.84, 125.39, 118.70, 53.72, 53.07 | null | [(174.87, None, None), (153.19, None, None), (136.1, None, None), (130.42, None, None), (129.04, None, None), (128.85, None, None), (127.99, None, None), (127.74, None, None), (125.84, None, None), (125.39, None, None), (118.7, None, None), (53.72, None, None), (53.07, None, None)] | 15 | 13 | 13 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(O)ccc(Cl)c1 | 23 | 23 | [0.15105939 0.42578129 0.28306376 0.50390629] | [0.14802163 0.53828129 0.84946742 0.74609382] | 1H NMR | 400 MHz | CDCl3 | 7.82 (s, 1H), 7.20-7.40 (m, 5H), 7.12 (dd, J = 8.4 Hz, 2.8 Hz, 1H), 7.06 (d, J = 2.8 Hz, 1H), 6.78 (d, J = 8.4 Hz, 1H), 5.13 (hept, J = 6.4 Hz, 1H), 5.07 (s, 1H), 1.29 (d, J = 6.4 Hz, 3H), 1.28 (d, J = 6.4 Hz, 3H) | null | [('s', [], '1H', 7.82, 7.82), ('m', [], '5H', 7.4, 7.2), ('dd', ['8.4Hz', '2.8Hz'], '1H', 7.12, 7.12), ('d', ['2.8Hz'], '1H', 7.06, 7.06), ('d', ['8.4Hz'], '1H', 6.78, 6.78), ('hept', ['6.4Hz'], '1H', 5.13, 5.13), ('s', [], '1H', 5.07, 5.07), ('d', ['6.4Hz'], '3H', 1.29, 1.29), ('d', ['6.4Hz'], '3H', 1.28, 1.28)] | 17 | 10 | 17 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(O)ccc(Cl)c1 | 23 | 23 | [0.15105939 0.42578129 0.28306376 0.50390629] | [0.14802163 0.53828129 0.84946742 0.74609382] | 13C NMR | 100 MHz | CDCl3 | 174.33, 153.58, 136.29, 130.55, 129.03, 128.78, 127.79, 127.60, 125.75, 125.13, 118.95, 70.23, 54.62, 21.57 | null | [(174.33, None, None), (153.58, None, None), (136.29, None, None), (130.55, None, None), (129.03, None, None), (128.78, None, None), (127.79, None, None), (127.6, None, None), (125.75, None, None), (125.13, None, None), (118.95, None, None), (70.23, None, None), (54.62, None, None), (21.57, None, None)] | 17 | 14 | 14 |
10.1002_anie.201608937 | COC(=O)C(c1ccccc1)c1cc(Br)ccc1O | 24 | 24 | [0.15105939 0.09155274 0.2861015 0.16933595] | [0.14691699 0.2046875 0.84946742 0.35703127] | 1H NMR | 400 MHz | CDCl3 | 7.20-7.40 (m, 8H), 6.75 (d, J = 8.4 Hz, 1H), 5.09 (s, 1H), 3.82 (s, 3H) | null | [('m', [], '8H', 7.4, 7.2), ('d', ['8.4Hz'], '1H', 6.75, 6.75), ('s', [], '1H', 5.09, 5.09), ('s', [], '3H', 3.82, 3.82)] | 13 | 9 | 13 |
10.1002_anie.201608937 | COC(=O)C(c1ccccc1)c1cc(Br)ccc1O | 24 | 24 | [0.15105939 0.09155274 0.2861015 0.16933595] | [0.14691699 0.2046875 0.84946742 0.35703127] | 13C NMR | 100 MHz | CDCl3 | 174.88, 153.74, 136.10, 133.23, 131.99, 128.85, 127.99, 127.73, 126.37, 119.14, 112.57, 53.63, 53.06 | null | [(174.88, None, None), (153.74, None, None), (136.1, None, None), (133.23, None, None), (131.99, None, None), (128.85, None, None), (127.99, None, None), (127.73, None, None), (126.37, None, None), (119.14, None, None), (112.57, None, None), (53.63, None, None), (53.06, None, None)] | 15 | 13 | 13 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(O)ccc(Br)c1 | 24 | 24 | [0.15078323 0.42421876 0.2833399 0.50390629] | [0.1474693 0.53828129 0.84836274 0.71953128] | 1H NMR | 400 MHz | CDCl3 | 7.93 (s, 1H), 7.20-7.40 (m, 7H), 6.76 (d, J = 8.4 Hz, 1H), 5.14 (hept, J = 6.4 Hz, 1H), 5.01 (s, 1H), 1.30 (d, J = 6.4 Hz, 3H), 1.29 (d, J = 6.4 Hz, 3H) | null | [('s', [], '1H', 7.93, 7.93), ('m', [], '7H', 7.4, 7.2), ('d', ['8.4Hz'], '1H', 6.76, 6.76), ('hept', ['6.4Hz'], '1H', 5.14, 5.14), ('s', [], '1H', 5.01, 5.01), ('d', ['6.4Hz'], '3H', 1.3, 1.3), ('d', ['6.4Hz'], '3H', 1.29, 1.29)] | 17 | 10 | 17 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(O)ccc(Br)c1 | 24 | 24 | [0.15078323 0.42421876 0.2833399 0.50390629] | [0.1474693 0.53828129 0.84836274 0.71953128] | 13C NMR | 100 MHz | CDCl3 | 174.40, 154.19, 136.26, 133.47, 132.04, 128.77, 127.71, 127.60, 126.14, 119.60, 112.36, 70.30, 54.75, 21.58 | null | [(174.4, None, None), (154.19, None, None), (136.26, None, None), (133.47, None, None), (132.04, None, None), (128.77, None, None), (127.71, None, None), (127.6, None, None), (126.14, None, None), (119.6, None, None), (112.36, None, None), (70.3, None, None), (54.75, None, None), (21.58, None, None)] | 17 | 14 | 14 |
10.1002_anie.201608937 | COC(=O)C(c1ccccc1)c1cc(I)ccc1O | 24 | 24 | [0.15050707 0.78593753 0.28582536 0.86562501] | [0.14802163 0.90000006 0.84781045 0.91562506] | 1H NMR | 400 MHz | CDCl3 | 7.45-7.50 (m, 2H), 7.20-7.40 (m, 6H), 6.64 (d, J = 8.4 Hz, 1H), 5.07 (s, 1H), 3.82 (s, 3H) | null | [('m', [], '2H', 7.5, 7.45), ('m', [], '6H', 7.4, 7.2), ('d', ['8.4Hz'], '1H', 6.64, 6.64), ('s', [], '1H', 5.07, 5.07), ('s', [], '3H', 3.82, 3.82)] | 13 | 9 | 13 |
10.1002_anie.201608937 | COC(=O)C(c1ccccc1)c1cc(I)ccc1O | 24 | 24 | [0.15050707 0.78593753 0.28582536 0.86562501] | [0.14802163 0.90000006 0.84781045 0.91562506] | 13C NMR | 100 MHz | CDCl3 | 175.04, 154.65, 139.20, 138.09, 136.07, 128.84, 127.89, 127.73, 126.71, 119.94, 82.45, 53.82, 53.11 | null | [(175.04, None, None), (154.65, None, None), (139.2, None, None), (138.09, None, None), (136.07, None, None), (128.84, None, None), (127.89, None, None), (127.73, None, None), (126.71, None, None), (119.94, None, None), (82.45, None, None), (53.82, None, None), (53.11, None, None)] | 15 | 13 | 13 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(O)ccc(I)c1 | 25 | 25 | [0.15105939 0.28632813 0.28306376 0.38007813] | [0.1474693 0.3998047 0.85057205 0.60625003] | 1H NMR | 400 MHz | CDCl3 | 8.04 (s, 1H), 7.46 (dd, J = 8.4 Hz, 2.0 Hz, 1H), 7.39 (d, J = 2.0 Hz, 1H), 7.20-7.35 (m, 5H), 6.64 (d, J = 8.4 Hz, 1H), 5.14 (hept, J = 6.4 Hz, 1H), 4.99 (s, 1H), 1.31 (d, J = 6.4 Hz, 3H), 1.30 (d, J = 6.4 Hz, 3H) | null | [('s', [], '1H', 8.04, 8.04), ('dd', ['8.4Hz', '2.0Hz'], '1H', 7.46, 7.46), ('d', ['2.0Hz'], '1H', 7.39, 7.39), ('m', [], '5H', 7.35, 7.2), ('d', ['8.4Hz'], '1H', 6.64, 6.64), ('hept', ['6.4Hz'], '1H', 5.14, 5.14), ('s', [], '1H', 4.99, 4.99), ('d', ['6.4Hz'], '3H', 1.31, 1.31), ('d', ['6.4Hz'], '3H', 1.3, 1.3)] | 17 | 10 | 17 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(O)ccc(I)c1 | 25 | 25 | [0.15105939 0.28632813 0.28306376 0.38007813] | [0.1474693 0.3998047 0.85057205 0.60625003] | 13C NMR | 100 MHz | CDCl3 | 174.48, 155.01, 139.32, 138.05, 136.26, 128.75, 127.68, 127.58, 126.64, 120.18, 82.21, 70.32, 54.66, 21.57 | null | [(174.48, None, None), (155.01, None, None), (139.32, None, None), (138.05, None, None), (136.26, None, None), (128.75, None, None), (127.68, None, None), (127.58, None, None), (126.64, None, None), (120.18, None, None), (82.21, None, None), (70.32, None, None), (54.66, None, None), (21.57, None, None)] | 17 | 14 | 14 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(O)ccc(C(C)(C)c2ccc(OCc3ccccc3)cc2)c1 | 25 | 25 | [0.1523021 0.67734381 0.41313498 0.73671876] | [0.14802163 0.77031253 0.85112439 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 7.72 (s, 1H), 6.95-7.45 (m, 14H), 6.75-6.90 (m, 3H), 5.10 (hept, J = 6.4 Hz, 1H), 4.95-5.05 (m, 3H), 1.60 (s, 6H), 1.27 (d, J = 6.4 Hz, 3H), 1.23 (d, J = 6.4 Hz, 3H) | null | [('s', [], '1H', 7.72, 7.72), ('m', [], '14H', 7.45, 6.95), ('m', [], '3H', 6.9, 6.75), ('hept', ['6.4Hz'], '1H', 5.1, 5.1), ('m', [], '3H', 5.05, 4.95), ('s', [], '6H', 1.6, 1.6), ('d', ['6.4Hz'], '3H', 1.27, 1.27), ('d', ['6.4Hz'], '3H', 1.23, 1.23)] | 34 | 17 | 34 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(O)ccc(C(C)(C)c2ccc(OCc3ccccc3)cc2)c1 | 25 | 25 | [0.1523021 0.67734381 0.41313498 0.73671876] | [0.14802163 0.77031253 0.85112439 0.89531253] | 13C NMR | 100 MHz | CDCl3 | 174.80, 156.63, 152.70, 143.27, 142.95, 137.22, 137.17, 129.35, 128.50, 127.85, 127.70, 127.45, 127.18, 122.99, 117.41, 114.13, 69.97, 69.87, 55.34, 41.67, 31.06, 30.99, 21.60, 21.54 | null | [(174.8, None, None), (156.63, None, None), (152.7, None, None), (143.27, None, None), (142.95, None, None), (137.22, None, None), (137.17, None, None), (129.35, None, None), (128.5, None, None), (127.85, None, None), (127.7, None, None), (127.45, None, None), (127.18, None, None), (122.99, None, None), (117.41, None, ... | 33 | 25 | 24 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(O)ccc(O[Si](C)(C)C(C)(C)C)c1 | 26 | 26 | [0.15050707 0.23007813 0.28251142 0.30781251] | [0.14691699 0.34414064 0.84836274 0.52460942] | 1H NMR | 400 MHz | CDCl3 | 7.20-7.35 (m, 5H), 7.08 (s, 1H), 6.60-6.75 (m, 3H), 5.12 (hept, J = 6.4 Hz, 1H), 5.00 (s, 1H), 1.28 (d, J = 6.4 Hz, 3H), 1.26 (d, J = 6.4 Hz, 3H), 0.95 (s, 9H), 0.13 (s, 6H) | null | [('m', [], '5H', 7.35, 7.2), ('s', [], '1H', 7.08, 7.08), ('m', [], '3H', 6.75, 6.6), ('hept', ['6.4Hz'], '1H', 5.12, 5.12), ('s', [], '1H', 5.0, 5.0), ('d', ['6.4Hz'], '3H', 1.28, 1.28), ('d', ['6.4Hz'], '3H', 1.26, 1.26), ('s', [], '9H', 0.95, 0.95), ('s', [], '6H', 0.13, 0.13)] | 32 | 12 | 32 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(O)ccc(O[Si](C)(C)C(C)(C)C)c1 | 26 | 26 | [0.15050707 0.23007813 0.28251142 0.30781251] | [0.14691699 0.34414064 0.84836274 0.52460942] | 13C NMR | 100 MHz | CDCl3 | 174.24, 149.02, 148.99, 137.04, 128.56, 127.88, 127.27, 124.81, 122.11, 120.29, 118.25, 69.73, 54.54, 25.69, 21.64, 21.59, 18.14,-4.54 | null | [(174.24, None, None), (149.02, None, None), (148.99, None, None), (137.04, None, None), (128.56, None, None), (127.88, None, None), (127.27, None, None), (124.81, None, None), (122.11, None, None), (120.29, None, None), (118.25, None, None), (69.73, None, None), (54.54, None, None), (25.69, None, None), (21.64, None, ... | 23 | 17 | 18 |
10.1002_anie.201608937 | C(CCc1ccc(O)c(C(C(OC(C)C)=O)c2ccccc2)c1)(OC)=O | 26 | 26 | [0.15078323 0.58906254 0.2833399 0.67187507] | [0.14802163 0.7050782 0.85057205 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 7.73 (s, 1H), 7.20-7.35 (m, 5H), 7.02 (dd, J = 8.0 Hz, 2.0 Hz, 1H), 6.93 (d, J = 2.0 Hz, 1H), 6.82 (d, J = 8.0 Hz, 1H), 5.13 (hept, J = 6.4 Hz, 1H), 5.03 (s, 1H), 3.64 (s, 3H), 2.85 (t, J = 8.0 Hz, 2H), 2.57 (t, J = 8.0 Hz, 2H), 1.30 (d, J = 6.4 Hz, 3H), 1.28 (d, J = 6.4 Hz, 3H) | null | [('s', [], '1H', 7.73, 7.73), ('m', [], '5H', 7.35, 7.2), ('dd', ['8.0Hz', '2.0Hz'], '1H', 7.02, 7.02), ('d', ['2.0Hz'], '1H', 6.93, 6.93), ('d', ['8.0Hz'], '1H', 6.82, 6.82), ('hept', ['6.4Hz'], '1H', 5.13, 5.13), ('s', [], '1H', 5.03, 5.03), ('s', [], '3H', 3.64, 3.64), ('t', ['8.0Hz'], '2H', 2.85, 2.85), ('t', ['8.0... | 24 | 13 | 24 |
10.1002_anie.201608937 | C(CCc1ccc(O)c(C(C(OC(C)C)=O)c2ccccc2)c1)(OC)=O | 26 | 26 | [0.15078323 0.58906254 0.2833399 0.67187507] | [0.14802163 0.7050782 0.85057205 0.91406257] | 13C NMR | 100 MHz | CDCl3 | 174.72, 173.44, 153.41, 137.03, 132.44, 130.95, 129.05, 128.61, 127.70, 127.31, 123.78, 118.03, 69.94, 55.15, 51.57, 35.95, 30.06, 21.63, 21.59 | null | [(174.72, None, None), (173.44, None, None), (153.41, None, None), (137.03, None, None), (132.44, None, None), (130.95, None, None), (129.05, None, None), (128.61, None, None), (127.7, None, None), (127.31, None, None), (123.78, None, None), (118.03, None, None), (69.94, None, None), (55.15, None, None), (51.57, None, ... | 21 | 18 | 19 |
10.1002_anie.201608937 | COC(=O)C(c1ccccc1)c1cc(CCBr)ccc1O | 27 | 27 | [0.15078323 0.17246094 0.2861015 0.25488283] | [0.14691699 0.28828126 0.85167668 0.46875004] | 1H NMR | 400 MHz | CDCl3 | 7.20-7.40 (m, 6H), 7.03 (dd, J = 8.0 Hz, 2.4 Hz, 1H), 6.94 (d, J = 2.4 Hz, 1H), 6.81(d, J = 8.0 Hz, 1H), 5.17 (s, 1H), 3.81 (s, 3H), 3.49 (t, J = 8.0 Hz, 2H), 3.05 (t, J = 8.0 Hz, 2H) | null | [('m', [], '6H', 7.4, 7.2), ('dd', ['8.0Hz', '2.4Hz'], '1H', 7.03, 7.03), ('d', ['2.4Hz'], '1H', 6.94, 6.94), ('d', ['8.0Hz'], '1H', 6.81, 6.81), ('s', [], '1H', 5.17, 5.17), ('s', [], '3H', 3.81, 3.81), ('t', ['8.0Hz'], '2H', 3.49, 3.49), ('t', ['8.0Hz'], '2H', 3.05, 3.05)] | 17 | 11 | 17 |
10.1002_anie.201608937 | COC(=O)C(c1ccccc1)c1cc(CCBr)ccc1O | 27 | 27 | [0.15078323 0.17246094 0.2861015 0.25488283] | [0.14691699 0.28828126 0.85167668 0.46875004] | 13C NMR | 100 MHz | CDCl3 | 175.18, 153.39, 136.75, 131.07, 130.94, 129.33, 128.69, 128.03, 127.48, 124.27, 117.49, 53.73, 52.90, 38.52, 33.24 | null | [(175.18, None, None), (153.39, None, None), (136.75, None, None), (131.07, None, None), (130.94, None, None), (129.33, None, None), (128.69, None, None), (128.03, None, None), (127.48, None, None), (124.27, None, None), (117.49, None, None), (53.73, None, None), (52.9, None, None), (38.52, None, None), (33.24, None, N... | 17 | 15 | 15 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(O)ccc(CCBr)c1 | 27 | 27 | [0.15078323 0.53359376 0.28306376 0.61640629] | [0.14802163 0.65000006 0.84946742 0.85781251] | 1H NMR | 400 MHz | CDCl3 | 7.75 (s, 1H), 7.20-7.35 (m, 5H), 7.02 (dd, J = 8.0 Hz, 2.0 Hz, 1H), 6.94 (d, J = 2.0 Hz, 1H), 6.82 (d, J = 8.0 Hz, 1H), 5.11 (hept, J = 6.4 Hz, 1H), 5.05 (s, 1H), 3.48 (t, J = 8.0 Hz, 2H), 3.04 (t, J = 8.0 Hz, 2H), 1.29 (d, J = 6.4 Hz, 3H), 1.27 (d, J = 6.4 Hz, 3H) | null | [('s', [], '1H', 7.75, 7.75), ('m', [], '5H', 7.35, 7.2), ('dd', ['8.0Hz', '2.0Hz'], '1H', 7.02, 7.02), ('d', ['2.0Hz'], '1H', 6.94, 6.94), ('d', ['8.0Hz'], '1H', 6.82, 6.82), ('hept', ['6.4Hz'], '1H', 5.11, 5.11), ('s', [], '1H', 5.05, 5.05), ('t', ['8.0Hz'], '2H', 3.48, 3.48), ('t', ['8.0Hz'], '2H', 3.04, 3.04), ('d'... | 21 | 12 | 21 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(O)ccc(CCBr)c1 | 27 | 27 | [0.15078323 0.53359376 0.28306376 0.61640629] | [0.14802163 0.65000006 0.84946742 0.85781251] | 13C NMR | 100 MHz | CDCl3 | 174.62, 153.81, 136.92, 131.25, 130.91, 129.38, 128.62, 127.74, 127.34, 124.04, 117.94, 69.96, 54.86, 38.53, 33.24, 21.60, 21.58 | null | [(174.62, None, None), (153.81, None, None), (136.92, None, None), (131.25, None, None), (130.91, None, None), (129.38, None, None), (128.62, None, None), (127.74, None, None), (127.34, None, None), (124.04, None, None), (117.94, None, None), (69.96, None, None), (54.86, None, None), (38.53, None, None), (33.24, None, ... | 19 | 16 | 17 |
10.1002_anie.201608937 | CC(C)OC(C(c1cc(O)cc(C)c1)c1ccccc1)=O | 30 | 30 | [0.15133554 0.09311524 0.30764197 0.16777345] | [0.1474693 0.18710938 0.84836274 0.45000003] | 1H NMR | 400 MHz | CDCl3 | 8.19 (s, 0.5 H), 7.72 (s, 0.5 H), 7.13-7.35 (m, 5H), 7.12 (d, J = 8.0 Hz, 0.5 H), 6.97 (d, J = 8.0 Hz, 0.5 H), 6.80-6.85 (m, 1H), 5.36 (s, 0.50 H), 5.03 (s, 0.50 H), 5.05-5.20 (m, 1H), 2.38 (s, 1.5 H), 2.27 (s, 1.5 H), 1.36 (d, J = 6.4 Hz, 1.5H), 1.29 (d, J = 8.0 Hz, 1.5H), 1.20-1.28 (m, 3H) | none | [('s', [], '0.5H', 8.19, 8.19), ('s', [], '0.5H', 7.72, 7.72), ('m', [], '5H', 7.35, 7.13), ('d', ['8.0Hz'], '0.5H', 7.12, 7.12), ('d', ['8.0Hz'], '0.5H', 6.97, 6.97), ('m', [], '1H', 6.85, 6.8), ('s', [], '0.5H', 5.36, 5.36), ('s', [], '0.5H', 5.03, 5.03), ('m', [], '1H', 5.2, 5.05), ('s', [], '1.5H', 2.38, 2.38), ('s... | 20 | 11 | 19 |
10.1002_anie.201608937 | CC(C)OC(C(c1cc(O)cc(C)c1)c1ccccc1)=O | 30 | 30 | [0.15133554 0.09311524 0.30764197 0.16777345] | [0.1474693 0.18710938 0.84836274 0.45000003] | 13C NMR | 100 MHz | CDCl3 | 175.76, 174.92, 156.01, 154.75, 139.48, 138.15, 137.26, 136.58, 130.92, 128.94, 128.56, 128.54, 127.69, 127.21, 127.17, 122.66, 122.24, 121.33, 120.85, 118.53, 116.84, 70.27, 69.85, 54.81, 50.54, 21.76, 21.63, 21.57, 21.53, 20.97, 20.81 | none | [(175.76, None, None), (174.92, None, None), (156.01, None, None), (154.75, None, None), (139.48, None, None), (138.15, None, None), (137.26, None, None), (136.58, None, None), (130.92, None, None), (128.94, None, None), (128.56, None, None), (128.54, None, None), (127.69, None, None), (127.21, None, None), (127.17, No... | 18 | 15 | 31 |
10.1002_anie.201608937 | C(C)(C)(C)C1C=C(O)C(C(C2C=CC=CC=2)C(OC(C)C)=O)=CC=1 | 30 | 30 | [0.15050707 0.51953129 0.32283075 0.59453128] | [0.14802163 0.61250004 0.84946742 0.82031257] | 1H NMR | 400 MHz | CDCl3 | 7.89 (s, 1H), 7.20-7.35 (m, 5H), 7.03 (d, J = 8.0 Hz, 1H), 6.95 (d, J = 2.0 Hz, 1H), 6.90 (dd, J = 8.0 Hz, 2.0 Hz, 1H), 5.12 (hept, J = 6.4 Hz, 1H), 5.02 (s, 1H), 1.30 (d, J = 6.4 Hz, 3H), 1.28 (s, 9H), 1.27 (d, J = 6.4 Hz, 3H) | null | [('s', [], '1H', 7.89, 7.89), ('m', [], '5H', 7.35, 7.2), ('d', ['8.0Hz'], '1H', 7.03, 7.03), ('d', ['2.0Hz'], '1H', 6.95, 6.95), ('dd', ['8.0Hz', '2.0Hz'], '1H', 6.9, 6.9), ('hept', ['6.4Hz'], '1H', 5.12, 5.12), ('s', [], '1H', 5.02, 5.02), ('d', ['6.4Hz'], '3H', 1.3, 1.3), ('s', [], '9H', 1.28, 1.28), ('d', ['6.4Hz']... | 26 | 11 | 26 |
10.1002_anie.201608937 | C(C)(C)(C)C1C=C(O)C(C(C2C=CC=CC=2)C(OC(C)C)=O)=CC=1 | 30 | 30 | [0.15050707 0.51953129 0.32283075 0.59453128] | [0.14802163 0.61250004 0.84946742 0.82031257] | 13C NMR | 100 MHz | CDCl3 | 175.10, 154.63, 153.00, 137.22, 130.85, 128.60, 127.64, 127.27, 120.56, 117.65, 115.43, 69.99, 55.23, 34.45, 31.20, 21.66, 21.61 | null | [(175.1, None, None), (154.63, None, None), (153.0, None, None), (137.22, None, None), (130.85, None, None), (128.6, None, None), (127.64, None, None), (127.27, None, None), (120.56, None, None), (117.65, None, None), (115.43, None, None), (69.99, None, None), (55.23, None, None), (34.45, None, None), (31.2, None, None... | 21 | 16 | 17 |
10.1002_anie.201608937 | CC(C)OC(C(c1c(O)cc(C)cc1C)c1ccccc1)=O | 31 | 31 | [0.15105939 0.0928711 0.32227844 0.16806641] | [0.14802163 0.18671876 0.84946742 0.39453129] | 1H NMR | 400 MHz | CDCl3 | 8.14 (s, 1H), 7.20-7.35 (m, 3H), 7.14 (d, J = 8.0 Hz, 2H), 6.64 (d, J = 2.0 Hz, 2H), 5.33 (s, 1H), 5.14 (hept, J = 6.0 Hz, 1H), 2.35 (s, 3H), 2.26 (s, 3H), 1.36 (d, J = 6.0 Hz, 3H), 1.26 (d, J = 6.0 Hz, 3H) | null | [('s', [], '1H', 8.14, 8.14), ('m', [], '3H', 7.35, 7.2), ('d', ['8.0Hz'], '2H', 7.14, 7.14), ('d', ['2.0Hz'], '2H', 6.64, 6.64), ('s', [], '1H', 5.33, 5.33), ('hept', ['6.0Hz'], '1H', 5.14, 5.14), ('s', [], '3H', 2.35, 2.35), ('s', [], '3H', 2.26, 2.26), ('d', ['6.0Hz'], '3H', 1.36, 1.36), ('d', ['6.0Hz'], '3H', 1.26,... | 22 | 11 | 22 |
10.1002_anie.201608937 | CC(C)OC(C(c1c(O)cc(C)cc1C)c1ccccc1)=O | 31 | 31 | [0.15105939 0.0928711 0.32227844 0.16806641] | [0.14802163 0.18671876 0.84946742 0.39453129] | 13C NMR | 100 MHz | CDCl3 | 175.93, 155.98, 139.03, 137.85, 136.79, 128.53, 127.16, 127.13, 123.66, 119.09, 117.47, 70.22, 50.30, 21.79, 21.55, 20.94, 20.77 | null | [(175.93, None, None), (155.98, None, None), (139.03, None, None), (137.85, None, None), (136.79, None, None), (128.53, None, None), (127.16, None, None), (127.13, None, None), (123.66, None, None), (119.09, None, None), (117.47, None, None), (70.22, None, None), (50.3, None, None), (21.79, None, None), (21.55, None, N... | 19 | 16 | 17 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(O)cc(Br)cc1Br | 31 | 31 | [0.1516117 0.46132814 0.31675524 0.52382814] | [0.1474693 0.55703126 0.84836274 0.76484379] | 1H NMR | 400 MHz | CDCl3 | 9.18 (s, 1H), 7.38 (d, J = 2.0 Hz, 1H), 7.15-7.40 (m, 5H), 7.05 (d, J = 2.0 Hz, 1H), 5.78 (s, 1H), 5.18 (hept, J = 6.0 Hz, 1H), 1.37 (d, J = 6.0 Hz, 3H), 1.31 (d, J = 6.0 Hz, 3H) | null | [('s', [], '1H', 9.18, 9.18), ('d', ['2.0Hz'], '1H', 7.38, 7.38), ('m', [], '5H', 7.4, 7.15), ('d', ['2.0Hz'], '1H', 7.05, 7.05), ('s', [], '1H', 5.78, 5.78), ('hept', ['6.0Hz'], '1H', 5.18, 5.18), ('d', ['6.0Hz'], '3H', 1.37, 1.37), ('d', ['6.0Hz'], '3H', 1.31, 1.31)] | 16 | 9 | 16 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(O)cc(Br)cc1Br | 31 | 31 | [0.1516117 0.46132814 0.31675524 0.52382814] | [0.1474693 0.55703126 0.84836274 0.76484379] | 13C NMR | 100 MHz | CDCl3 | 175.32, 157.39, 135.52, 128.70, 127.61, 127.40, 127.14, 126.42, 123.26, 122.58, 121.66, 71.08, 54.27, 21.64, 21.53 | null | [(175.32, None, None), (157.39, None, None), (135.52, None, None), (128.7, None, None), (127.61, None, None), (127.4, None, None), (127.14, None, None), (126.42, None, None), (123.26, None, None), (122.58, None, None), (121.66, None, None), (71.08, None, None), (54.27, None, None), (21.64, None, None), (21.53, None, No... | 17 | 14 | 15 |
10.1002_anie.201608937 | CC(C)OC(C(c1c(C)c(Br)c(C)cc1O)c1ccccc1)=O | 32 | 32 | [0.1516117 0.09165039 0.32227844 0.16933595] | [0.1474693 0.20507814 0.85001971 0.41328126] | 1H NMR | 400 MHz | CDCl3 | 7.94 (s, 1H), 7.20-7.30 (m, 3H), 7.13 (d, J = 8.8 Hz, 2H), 6.69 (s, 1H), 5.39 (s, 1H), 5.13 (hept, J = 6.4 Hz, 1H), 2.51 (s, 3H), 2.34 (s, 3H), 1.33 (d, J = 6.4 Hz, 3H), 1.23 (d, J = 6.4 Hz, 3H) | null | [('s', [], '1H', 7.94, 7.94), ('m', [], '3H', 7.3, 7.2), ('d', ['8.8Hz'], '2H', 7.13, 7.13), ('s', [], '1H', 6.69, 6.69), ('s', [], '1H', 5.39, 5.39), ('hept', ['6.4Hz'], '1H', 5.13, 5.13), ('s', [], '3H', 2.51, 2.51), ('s', [], '3H', 2.34, 2.34), ('d', ['6.4Hz'], '3H', 1.33, 1.33), ('d', ['6.4Hz'], '3H', 1.23, 1.23)] | 21 | 10 | 21 |
10.1002_anie.201608937 | CC(C)OC(C(c1c(C)c(Br)c(C)cc1O)c1ccccc1)=O | 32 | 32 | [0.1516117 0.09165039 0.32227844 0.16933595] | [0.1474693 0.20507814 0.85001971 0.41328126] | 13C NMR | 100 MHz | CDCl3 | 175.37, 154.35, 139.16, 137.33, 136.52, 128.49, 127.42, 127.19, 121.87, 119.21, 118.34, 70.22, 51.41, 24.30, 21.74, 21.49, 21.06 | null | [(175.37, None, None), (154.35, None, None), (139.16, None, None), (137.33, None, None), (136.52, None, None), (128.49, None, None), (127.42, None, None), (127.19, None, None), (121.87, None, None), (119.21, None, None), (118.34, None, None), (70.22, None, None), (51.41, None, None), (24.3, None, None), (21.74, None, N... | 19 | 16 | 17 |
10.1002_anie.201608937 | Cc1cc2c(c(C)c1C)C(c1ccccc1)C(=O)O2 | 32 | 32 | [0.15133554 0.48359379 0.28996775 0.57343754] | [0.14691699 0.61328125 0.84836274 0.79296882] | 1H NMR | 400 MHz | CDCl3 | 7.25-7.35 (m, 3H), 7.15-7.20 (m, 2H), 6.88 (s, 1H), 4.78 (s, 1H), 2.35 (s, 3H), 2.14 (s, 3H), 1.93 (s, 3H) | null | [('m', [], '3H', 7.35, 7.25), ('m', [], '2H', 7.2, 7.15), ('s', [], '1H', 6.88, 6.88), ('s', [], '1H', 4.78, 4.78), ('s', [], '3H', 2.35, 2.35), ('s', [], '3H', 2.14, 2.14), ('s', [], '3H', 1.93, 1.93)] | 16 | 8 | 16 |
10.1002_anie.201608937 | Cc1cc2c(c(C)c1C)C(c1ccccc1)C(=O)O2 | 32 | 32 | [0.15133554 0.48359379 0.28996775 0.57343754] | [0.14691699 0.61328125 0.84836274 0.79296882] | 13C NMR | 100 MHz | CDCl3 | 175.67, 151.74, 137.91, 135.28, 133.86, 131.28, 129.07, 128.11, 128.01, 123.07, 109.56, 49.88, 21.26, 16.64, 14.93 | null | [(175.67, None, None), (151.74, None, None), (137.91, None, None), (135.28, None, None), (133.86, None, None), (131.28, None, None), (129.07, None, None), (128.11, None, None), (128.01, None, None), (123.07, None, None), (109.56, None, None), (49.88, None, None), (21.26, None, None), (16.64, None, None), (14.93, None, ... | 17 | 15 | 15 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(O)c(Br)cc(Br)c1 | 33 | 33 | [0.49045971 0.09169922 0.65615555 0.16962891] | [0.1474693 0.20429688 0.85333365 0.52343754] | 1H NMR | 400 MHz | CDCl3 | 7.54 (d, J = 2.4 Hz, 1H), 7.25-7.40 (m, 5H), 7.17 (d, J = 2.4 Hz, 1H), 6.53 (s, 1H), 5.19 (s, 1H), 5.11 (hept, J = 6.4 Hz, 1H), 1.27 (d, J = 6.4 Hz, 3H), 1.23 (d, J = 6.4 Hz, 3H) | null | [('d', ['2.4Hz'], '1H', 7.54, 7.54), ('m', [], '5H', 7.4, 7.25), ('d', ['2.4Hz'], '1H', 7.17, 7.17), ('s', [], '1H', 6.53, 6.53), ('s', [], '1H', 5.19, 5.19), ('hept', ['6.4Hz'], '1H', 5.11, 5.11), ('d', ['6.4Hz'], '3H', 1.27, 1.27), ('d', ['6.4Hz'], '3H', 1.23, 1.23)] | 16 | 9 | 16 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(O)c(Br)cc(Br)c1 | 33 | 33 | [0.49045971 0.09169922 0.65615555 0.16962891] | [0.1474693 0.20429688 0.85333365 0.52343754] | 13C NMR | 100 MHz | CDCl3 | 171.97, 149.71, 136.36, 133.26, 132.22, 128.82, 128.48, 128.41, 127.67, 112.47, 111.45, 69.35, 52.49, 21.63, 21.52 | null | [(171.97, None, None), (149.71, None, None), (136.36, None, None), (133.26, None, None), (132.22, None, None), (128.82, None, None), (128.48, None, None), (128.41, None, None), (127.67, None, None), (112.47, None, None), (111.45, None, None), (69.35, None, None), (52.49, None, None), (21.63, None, None), (21.52, None, ... | 17 | 14 | 15 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(OS(=O)(=O)C(F)(F)F)cccc1 | 33 | 33 | [0.48935508 0.59296879 0.62080713 0.64921878] | [0.1474693 0.68671879 0.85001971 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 7.20-7.35 (m, 9H), 5.33 (s, 1H), 5.11 (hept, J = 6.4 Hz, 1H), 1.26 (d, J = 6.4 Hz, 3H), 1.22 (d, J = 6.4 Hz, 3H) | null | [('m', [], '9H', 7.35, 7.2), ('s', [], '1H', 5.33, 5.33), ('hept', ['6.4Hz'], '1H', 5.11, 5.11), ('d', ['6.4Hz'], '3H', 1.26, 1.26), ('d', ['6.4Hz'], '3H', 1.22, 1.22)] | 17 | 10 | 17 |
10.1002_anie.201608937 | CC(C)OC(=O)C(c1ccccc1)c1c(OS(=O)(=O)C(F)(F)F)cccc1 | 33 | 33 | [0.48935508 0.59296879 0.62080713 0.64921878] | [0.1474693 0.68671879 0.85001971 0.89531253] | 13C NMR | 100 MHz | CDCl3 | 170.58, 147.52, 136.65, 131.96, 131.28, 129.04, 128.71, 128.26, 127.66, 121.06, 118.56 (q, J = 318 Hz, 1C), 69.24, 50.71, 50.70, 21.47 | null | [(170.58, None, None), (147.52, None, None), (136.65, None, None), (131.96, None, None), (131.28, None, None), (129.04, None, None), (128.71, None, None), (128.26, None, None), (127.66, None, None), (121.06, None, None), (118.56, 'q', 318.0), (69.24, None, None), (50.71, None, None), (50.7, None, None), (21.47, None, N... | 18 | 15 | 15 |
10.1002_anie.201608937 | c1(C2C(=O)Oc3ccccc32)ccccc1 | 35 | 35 | [0.47223321 0.26328127 0.57275534 0.33164065] | [0.1474693 0.37148439 0.84836274 0.52460942] | 1H NMR | 400 MHz | CDCl3 | 7.10-7.40 (m, 9H), 4.90 (s, 1H) | null | [('m', [], '9H', 7.4, 7.1), ('s', [], '1H', 4.9, 4.9)] | 10 | 8 | 10 |
10.1002_anie.201608937 | c1(C2C(=O)Oc3ccccc32)ccccc1 | 35 | 35 | [0.47223321 0.26328127 0.57275534 0.33164065] | [0.1474693 0.37148439 0.84836274 0.52460942] | 13C NMR | 100 MHz | CDCl3 | 175.05, 153.90, 135.06, 129.34, 129.09, 128.21, 128.17, 127.01, 125.31, 124.45, 110.82, 49.66 | null | [(175.05, None, None), (153.9, None, None), (135.06, None, None), (129.34, None, None), (129.09, None, None), (128.21, None, None), (128.17, None, None), (127.01, None, None), (125.31, None, None), (124.45, None, None), (110.82, None, None), (49.66, None, None)] | 14 | 12 | 12 |
10.1002_chem.201503474 | c1ccc(-c2cc3ccccc3[nH]2)cc1 | 2 | 2 | [0.12068181 0.34687501 0.27533128 0.39531253] | [0.11819637 0.42968754 0.87929265 0.54218754] | 1H NMR | 300 MHz | CDCl3 | 8.32 (br. s, 1H), 7.62-7.67 (m, 3H), 7.38-7.46 (m, 3H), 7.29-7.34 (m, 1H), 7.10-7.24 (m, 2H), 6.83 (d, J = 1.2 Hz, 1H) | null | [('brs', [], '1H', 8.32, 8.32), ('m', [], '3H', 7.67, 7.62), ('m', [], '3H', 7.46, 7.38), ('m', [], '1H', 7.34, 7.29), ('m', [], '2H', 7.24, 7.1), ('d', ['1.2Hz'], '1H', 6.83, 6.83)] | 11 | 9 | 11 |
10.1002_chem.201503474 | c1ccc(-c2cc3ccccc3[nH]2)cc1 | 2 | 2 | [0.12068181 0.34687501 0.27533128 0.39531253] | [0.11819637 0.42968754 0.87929265 0.54218754] | 13C NMR | 75 MHz | CDCl3 | 137.8, 136.8, 132.3, 129.2, 129.0, 127.7, 125.1, 122.3, 120.6, 120.2, 110.9, 99.9 | null | [(137.8, None, None), (136.8, None, None), (132.3, None, None), (129.2, None, None), (129.0, None, None), (127.7, None, None), (125.1, None, None), (122.3, None, None), (120.6, None, None), (120.2, None, None), (110.9, None, None), (99.9, None, None)] | 14 | 12 | 12 |
10.1002_chem.201503474 | Cc1ccc(-c2cc3ccccc3[nH]2)cc1 | 2 | 2 | [0.1201295 0.57031254 0.30156646 0.61953126] | [0.11819637 0.65781256 0.88039733 0.82031257] | 1H NMR | 300 MHz | CDCl3 | 8.31 (br. s, 1H), 7.62 (d, J = 7.8 Hz, 1H), 7.58-7.55 (m, 2H), 7.39 (d, J = 7.8 Hz, 1H), 7.27-7.24 (m, 2H), 7.18 (dt, J = 6.9 Hz, 1.2 Hz, 1H), 7.11 (dt, J = 7.8 Hz, 0.9 Hz, 1H), 6.78 (d, J = 0.9 Hz, 1H), 2.39 (s, 3H) | null | [('brs', [], '1H', 8.31, 8.31), ('d', ['7.8Hz'], '1H', 7.62, 7.62), ('m', [], '2H', 7.58, 7.55), ('d', ['7.8Hz'], '1H', 7.39, 7.39), ('m', [], '2H', 7.27, 7.24), ('dt', ['6.9Hz', '1.2Hz'], '1H', 7.18, 7.18), ('dt', ['7.8Hz', '0.9Hz'], '1H', 7.11, 7.11), ('d', ['0.9Hz'], '1H', 6.78, 6.78), ('s', [], '3H', 2.39, 2.39)] | 13 | 9 | 13 |
10.1002_chem.201503474 | Cc1ccc(-c2cc3ccccc3[nH]2)cc1 | 2 | 2 | [0.1201295 0.57031254 0.30156646 0.61953126] | [0.11819637 0.65781256 0.88039733 0.82031257] | 13C NMR | 75 MHz | CDCl3 | 138.0, 137.6, 136.6, 129.7, 129.5, 129.3, 125.0, 122.1, 120.5, 120.2, 110.8, 99.4, 21.2 | null | [(138.0, None, None), (137.6, None, None), (136.6, None, None), (129.7, None, None), (129.5, None, None), (129.3, None, None), (125.0, None, None), (122.1, None, None), (120.5, None, None), (120.2, None, None), (110.8, None, None), (99.4, None, None), (21.2, None, None)] | 15 | 13 | 13 |
10.1002_chem.201503474 | O(c1ccc(-c2cc3ccccc3[nH]2)cc1)C | 3 | 3 | [0.12123413 0.13593751 0.32835395 0.18222657] | [0.11819637 0.21894532 0.88039733 0.38027345] | 1H NMR | 300 MHz | CDCl3 | 8.26 (br. s, 1H), 7.61-7.58 (m, 3H), 7.39 (d, J = 7.5 Hz, 1H), 7.17 (dt, J = 7.2 Hz, 1.2 Hz, 1H), 7.10 (dt, J = 7.5 Hz, 1.2 Hz, 1H), 6.98 (d, J = 9.0 Hz, 2H), 6.71 (d, J = 1.2 Hz, 1H), 3.86 (s, 3H) | null | [('brs', [], '1H', 8.26, 8.26), ('m', [], '3H', 7.61, 7.58), ('d', ['7.5Hz'], '1H', 7.39, 7.39), ('dt', ['7.2Hz', '1.2Hz'], '1H', 7.17, 7.17), ('dt', ['7.5Hz', '1.2Hz'], '1H', 7.1, 7.1), ('d', ['9.0Hz'], '2H', 6.98, 6.98), ('d', ['1.2Hz'], '1H', 6.71, 6.71), ('s', [], '3H', 3.86, 3.86)] | 13 | 9 | 13 |
10.1002_chem.201503474 | O(c1ccc(-c2cc3ccccc3[nH]2)cc1)C | 3 | 3 | [0.12123413 0.13593751 0.32835395 0.18222657] | [0.11819637 0.21894532 0.88039733 0.38027345] | 13C NMR | 150 MHz | CDCl3 | 159.3, 137.9, 136.6, 129.4, 126.5, 125.2, 121.9, 120.3, 120.1, 114.5, 110.7, 98.8, 55.4 | null | [(159.3, None, None), (137.9, None, None), (136.6, None, None), (129.4, None, None), (126.5, None, None), (125.2, None, None), (121.9, None, None), (120.3, None, None), (120.1, None, None), (114.5, None, None), (110.7, None, None), (98.8, None, None), (55.4, None, None)] | 15 | 13 | 13 |
10.1002_chem.201503474 | Cc1ccc2[nH]c(-c3ccccc3)cc2c1 | 3 | 3 | [0.12068181 0.41328126 0.29493861 0.46171878] | [0.11709173 0.49726567 0.87929265 0.63476562] | 1H NMR | 300 MHz | CDCl3 | 8.25 (br. s, 1H), 7.66 (d, J = 6.9 Hz, 2H), 7.46-7.41 (m, 3H), 7.34-7.24 (m, 2H), 7.02 (d, J = 6.9 Hz, 1H), 6.75 (d, J = 1.2 Hz, 1H), 2.45 (s, 3H) | null | [('brs', [], '1H', 8.25, 8.25), ('d', ['6.9Hz'], '2H', 7.66, 7.66), ('m', [], '3H', 7.46, 7.41), ('m', [], '2H', 7.34, 7.24), ('d', ['6.9Hz'], '1H', 7.02, 7.02), ('d', ['1.2Hz'], '1H', 6.75, 6.75), ('s', [], '3H', 2.45, 2.45)] | 13 | 9 | 13 |
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