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.202300703 | C[Si](C)(C)C=C1c2c(cccc2-c2ccccc2)OC1 | 9 | 9 | [0.08533336 0.14414063 0.17536145 0.18593751] | [0.07566777 0.1100586 0.75943934 0.1241211 ] | 13C NMR | 100 MHz | CDCl3 | 164.2, 150.1, 139.4, 139.4, 130.0, 128.8, 128.2, 127.5, 123.1, 117.8, 109.7, 74.8,-0.9 | null | [(164.2, None, None), (150.1, None, None), (139.4, None, None), (139.4, None, None), (130.0, None, None), (128.8, None, None), (128.2, None, None), (127.5, None, None), (123.1, None, None), (117.8, None, None), (109.7, None, None), (74.8, None, None), (-0.9, None, None)] | 18 | 14 | 13 |
10.1002_anie.202300703 | c1(-c2cccc3c2/C(=C/C)CO3)ccccc1 | 9 | 9 | [0.07946497 0.3125 0.16182962 0.35468751] | [0.07622009 0.31289064 0.92126895 0.46132814] | 1H NMR | 400 MHz | CDCl3 | 7.45-7.34 (m, 5H), 7.14 (d, J = 8.0 Hz, 1H), 6.83 (d, J = 8.0 Hz, 1H), 6.71-6.69 (m, 1H), 5.24-5.17 (m, 1H), 5.08-5.07 (m, 2H), 1.50 (dt, J1 = 7.2 Hz, J2 = 2.0 Hz, 3H) | null | [('m', [], '5H', 7.45, 7.34), ('d', ['8.0Hz'], '1H', 7.14, 7.14), ('d', ['8.0Hz'], '1H', 6.83, 6.83), ('m', [], '1H', 6.71, 6.69), ('m', [], '1H', 5.24, 5.17), ('m', [], '2H', 5.08, 5.07), ('dt', "['7.2Hz', '2.0Hz']", '3H', 1.5, 1.5)] | 14 | 9 | 14 |
10.1002_anie.202300703 | c1(-c2cccc3c2/C(=C/C)CO3)ccccc1 | 9 | 9 | [0.07946497 0.3125 0.16182962 0.35468751] | [0.07622009 0.31289064 0.92126895 0.46132814] | 13C NMR | 100 MHz | CDCl3 | 163.7, 140.2, 138.3, 135.8, 128.7, 128.6, 128.3, 127.4, 122.8, 122.5, 114.7, 109.2, 73.5, 15.1 | null | [(163.7, None, None), (140.2, None, None), (138.3, None, None), (135.8, None, None), (128.7, None, None), (128.6, None, None), (128.3, None, None), (127.4, None, None), (122.8, None, None), (122.5, None, None), (114.7, None, None), (109.2, None, None), (73.5, None, None), (15.1, None, None)] | 16 | 14 | 14 |
10.1002_anie.202300703 | c1(/C=C2/c3c(cccc3-c3ccccc3)OC2C)ccccc1 | 9 | 9 | [0.08015537 0.49726567 0.16790513 0.5386719 ] | [0.07456314 0.49296878 0.92182129 0.66484378] | 1H NMR | 400 MHz | CDCl3 | 7.47-7.38 (m, 5H), 7.27-7.20 (m, 3H), 7.16-7.12 (m, 1H), 7.03 (d, J = 7.6 Hz, 2H), 6.88-6.85 (m, 1H), 6.78-6.76 (m, 1H), 6.15 (d, J = 2.4 Hz, 1H), 5.88 (dd, J1 = 6.4 Hz, J2 = 2.4 Hz, 1H), 1.47 (d, J = 6.4 Hz, 3H) | null | [('m', [], '5H', 7.47, 7.38), ('m', [], '3H', 7.27, 7.2), ('m', [], '1H', 7.16, 7.12), ('d', ['7.6Hz'], '2H', 7.03, 7.03), ('m', [], '1H', 6.88, 6.85), ('m', [], '1H', 6.78, 6.76), ('d', ['2.4Hz'], '1H', 6.15, 6.15), ('dd', "['6.4Hz', '2.4Hz']", '1H', 5.88, 5.88), ('d', ['6.4Hz'], '3H', 1.47, 1.47)] | 18 | 12 | 18 |
10.1002_anie.202300703 | c1(/C=C2/c3c(cccc3-c3ccccc3)OC2C)ccccc1 | 9 | 9 | [0.08015537 0.49726567 0.16790513 0.5386719 ] | [0.07456314 0.49296878 0.92182129 0.66484378] | 13C NMR | 100 MHz | CDCl3 | 161.5, 141.7, 140.0, 138.9, 136.8, 129.7, 128.9, 128.5, 128.5, 128.2, 127.6, 126.6, 123.0, 122.8, 120.8, 109.6, 80.5, 19.3 | null | [(161.5, None, None), (141.7, None, None), (140.0, None, None), (138.9, None, None), (136.8, None, None), (129.7, None, None), (128.9, None, None), (128.5, None, None), (128.5, None, None), (128.2, None, None), (127.6, None, None), (126.6, None, None), (123.0, None, None), (122.8, None, None), (120.8, None, None), (109... | 22 | 18 | 18 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(-c4ccc(C)cc4)c32)ccccc1 | 9 | 9 | [0.08443585 0.70156251 0.16624817 0.77968751] | [0.07566777 0.69609378 0.92126895 0.84531256] | 1H NMR | 400 MHz | CDCl3 | 7.36 (d, J = 7.6 Hz, 2H), 7.31-7.14 (m, 6H), 6.93 (d, J = 8.0 Hz, 2H), 6.88 (d, J = 8.0 Hz, 1H), 6.78 (d, J = 7.6 Hz, 1H), 6.27 (t, J = 3.2 Hz, 1H), 5.37 (d, J = 3.2 Hz, 2H), 2.43 (s, 3H) | null | [('d', ['7.6Hz'], '2H', 7.36, 7.36), ('m', [], '6H', 7.31, 7.14), ('d', ['8.0Hz'], '2H', 6.93, 6.93), ('d', ['8.0Hz'], '1H', 6.88, 6.88), ('d', ['7.6Hz'], '1H', 6.78, 6.78), ('t', ['3.2Hz'], '1H', 6.27, 6.27), ('d', ['3.2Hz'], '2H', 5.37, 5.37), ('s', [], '3H', 2.43, 2.43)] | 18 | 11 | 18 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(-c4ccc(C)cc4)c32)ccccc1 | 9 | 9 | [0.08443585 0.70156251 0.16624817 0.77968751] | [0.07566777 0.69609378 0.92126895 0.84531256] | 13C NMR | 100 MHz | CDCl3 | 162.9, 138.8, 137.3, 137.2, 136.9, 136.6, 129.6, 129.2, 128.7, 128.4, 128.1, 126.5, 123.3, 120.4, 109.2, 74.3, 21.3 | null | [(162.9, None, None), (138.8, None, None), (137.3, None, None), (137.2, None, None), (136.9, None, None), (136.6, None, None), (129.6, None, None), (129.2, None, None), (128.7, None, None), (128.4, None, None), (128.1, None, None), (126.5, None, None), (123.3, None, None), (120.4, None, None), (109.2, None, None), (74.... | 22 | 18 | 17 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(-c4ccc(Cl)cc4)c32)ccccc1 | 10 | 9 | [0.07967209 0.10996094 0.16252002 0.1888672 ] | [0.07677241 0.85312506 0.63516745 0.86875006] | 1H NMR | 400 MHz | CDCl3 | 7.46-7.38 (m, 4H), 7.31 (t, J = 7.6 Hz, 2H), 7.24-7.17 (m, 2H), 6.94 (d, J = 8.0 Hz, 2H), 6.91 (d, J = 8.0 Hz, 1H), 6.75 (d, J = 7.2 Hz, 1H), 6.22 (t, J = 2.8 Hz, 1H), 5.37 (d, J = 2.8 Hz, 2H) | null | [('m', [], '4H', 7.46, 7.38), ('t', ['7.6Hz'], '2H', 7.31, 7.31), ('m', [], '2H', 7.24, 7.17), ('d', ['8.0Hz'], '2H', 6.94, 6.94), ('d', ['8.0Hz'], '1H', 6.91, 6.91), ('d', ['7.2Hz'], '1H', 6.75, 6.75), ('t', ['2.8Hz'], '1H', 6.22, 6.22), ('d', ['2.8Hz'], '2H', 5.37, 5.37)] | 15 | 10 | 15 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(-c4ccc(Cl)cc4)c32)ccccc1 | 10 | 9 | [0.07967209 0.10996094 0.16252002 0.1888672 ] | [0.07677241 0.85312506 0.63516745 0.86875006] | 13C NMR | 100 MHz | CDCl3 | 163.0, 138.4, 137.3, 136.9, 136.3, 133.6, 130.3, 129.8, 128.7, 128.5, 128.1, 126.7, 123.2, 123.1, 120.6, 109.7, 74.3 | null | [(163.0, None, None), (138.4, None, None), (137.3, None, None), (136.9, None, None), (136.3, None, None), (133.6, None, None), (130.3, None, None), (129.8, None, None), (128.7, None, None), (128.5, None, None), (128.1, None, None), (126.7, None, None), (123.2, None, None), (123.1, None, None), (120.6, None, None), (109... | 21 | 17 | 17 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(-c4ccc(C(OC)=O)cc4)c32)ccccc1 | 10 | 10 | [0.08291696 0.29257815 0.16459122 0.37031251] | [0.07290617 0.28984376 0.92237353 0.46171878] | 1H NMR | 400 MHz | CDCl3 | 8.05 (d, J = 8.0 Hz, 2H), 7.49 (d, J = 8.4 Hz, 2H), 7.21 (t, J = 7.6 Hz, 2H), 7.16 (d, J = 8.0 Hz, 1H), 7.11-7.07 (m, 1H), 6.86-6.82 (m, 3H), 6.70 (d, J = 7.6 Hz, 1H), 6.10 (t, J = 2.8 Hz, 1H), 5.30 (d, J = 3.2 Hz, 2H), 3.88 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 8.05, 8.05), ('d', ['8.4Hz'], '2H', 7.49, 7.49), ('t', ['7.6Hz'], '2H', 7.21, 7.21), ('d', ['8.0Hz'], '1H', 7.16, 7.16), ('m', [], '1H', 7.11, 7.07), ('m', [], '3H', 6.86, 6.82), ('d', ['7.6Hz'], '1H', 6.7, 6.7), ('t', ['2.8Hz'], '1H', 6.1, 6.1), ('d', ['3.2Hz'], '2H', 5.3, 5.3), ('s', [], '3H',... | 18 | 11 | 18 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(-c4ccc(C(OC)=O)cc4)c32)ccccc1 | 10 | 10 | [0.08291696 0.29257815 0.16459122 0.37031251] | [0.07290617 0.28984376 0.92237353 0.46171878] | 13C NMR | 100 MHz | CDCl3 | 166.9, 163.0, 144.8, 137.4, 136.8, 136.1, 129.8, 129.8, 129.3, 129.0, 128.5, 128.1, 126.8, 123.0, 120.8, 110.0, 74.3, 52.2 | null | [(166.9, None, None), (163.0, None, None), (144.8, None, None), (137.4, None, None), (136.8, None, None), (136.1, None, None), (129.8, None, None), (129.8, None, None), (129.3, None, None), (129.0, None, None), (128.5, None, None), (128.1, None, None), (126.8, None, None), (123.0, None, None), (120.8, None, None), (110... | 23 | 19 | 18 |
10.1002_anie.202300703 | c1ccc(C=C2c3c(cccc3-c3ccc(N(c4ccccc4)c4ccccc4)cc3)OC2)cc1 | 10 | 10 | [0.07960305 0.49609379 0.16127729 0.57265626] | [0.07732473 0.47070316 0.72630017 0.48476564] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.33 (m, 4H), 7.28-7.15 (m, 12H), 7.04-6.98 (m, 4H), 6.88 (d, J = 8.0 Hz, 1H), 6.82 (t, J = 7.5 Hz, 1H), 6.38 (br, 1H), 5.38 (d, J = 2.4 Hz, 2H) | null | [('m', [], '4H', 7.36, 7.33), ('m', [], '12H', 7.28, 7.15), ('m', [], '4H', 7.04, 6.98), ('d', ['8.0Hz'], '1H', 6.88, 6.88), ('t', ['7.5Hz'], '1H', 6.82, 6.82), ('br', [], '1H', 6.38, 6.38), ('d', ['2.4Hz'], '2H', 5.38, 5.38)] | 25 | 13 | 25 |
10.1002_anie.202300703 | c1ccc(C=C2c3c(cccc3-c3ccc(N(c4ccccc4)c4ccccc4)cc3)OC2)cc1 | 10 | 10 | [0.07960305 0.49609379 0.16127729 0.57265626] | [0.07732473 0.47070316 0.72630017 0.48476564] | 13C NMR | 100 MHz | CDCl3 | 163.0, 147.7, 147.3, 138.5, 137.2, 136.6, 134.0, 129.8, 129.6, 129.3, 128.6, 128.0, 126.6, 124.2, 124.0, 123.4, 123.0, 122.8, 120.3, 109.2, 74.3 | null | [(163.0, None, None), (147.7, None, None), (147.3, None, None), (138.5, None, None), (137.2, None, None), (136.6, None, None), (134.0, None, None), (129.8, None, None), (129.6, None, None), (129.3, None, None), (128.6, None, None), (128.0, None, None), (126.6, None, None), (124.2, None, None), (124.0, None, None), (123... | 33 | 21 | 21 |
10.1002_anie.202300703 | C[Si](C)(C)c1ccc(-c2c3c(ccc2)OCC3=Cc2ccccc2)cc1 | 10 | 10 | [0.07981017 0.67421876 0.16210577 0.75312504] | [0.07732473 0.65078126 0.76220093 0.66484378] | 1H NMR | 400 MHz | CDCl3 | 7.60 (d, J = 8.0 Hz, 2H), 7.46 (d, J = 8.0 Hz, 2H), 7.28 (d, J = 8.0 Hz, 2H), 7.21 (t, J = 8.0 Hz, 1H), 7.16 (t, J = 7.2 Hz, 1H), 6.89 (d, J = 8.0 Hz, 3H), 6.80 (d, J = 7.6 Hz, 1H), 6.16 (t, J = 3.2 Hz, 1H), 5.37 (d, J = 3.2 Hz, 2H), 0.33 (s, 9H) | null | [('d', ['8.0Hz'], '2H', 7.6, 7.6), ('d', ['8.0Hz'], '2H', 7.46, 7.46), ('d', ['8.0Hz'], '2H', 7.28, 7.28), ('t', ['8.0Hz'], '1H', 7.21, 7.21), ('t', ['7.2Hz'], '1H', 7.16, 7.16), ('d', ['8.0Hz'], '3H', 6.89, 6.89), ('d', ['7.6Hz'], '1H', 6.8, 6.8), ('t', ['3.2Hz'], '1H', 6.16, 6.16), ('d', ['3.2Hz'], '2H', 5.37, 5.37),... | 24 | 11 | 24 |
10.1002_anie.202300703 | C[Si](C)(C)c1ccc(-c2c3c(ccc2)OCC3=Cc2ccccc2)cc1 | 10 | 10 | [0.07981017 0.67421876 0.16210577 0.75312504] | [0.07732473 0.65078126 0.76220093 0.66484378] | 13C NMR | 100 MHz | CDCl3 | 162.9, 140.3, 139.8, 138.7, 137.2, 136.4, 133.4, 129.6, 128.5, 128.1, 128.0, 126.5, 123.3, 123.1, 120.5, 109.4, 74.3,-1.1 | null | [(162.9, None, None), (140.3, None, None), (139.8, None, None), (138.7, None, None), (137.2, None, None), (136.4, None, None), (133.4, None, None), (129.6, None, None), (128.5, None, None), (128.1, None, None), (128.0, None, None), (126.5, None, None), (123.3, None, None), (123.1, None, None), (120.5, None, None), (109... | 24 | 18 | 18 |
10.1002_anie.202300703 | O=[N+]([O-])c1cc(-c2c3c(ccc2)OCC3=Cc2ccccc2)ccc1 | 11 | 10 | [0.08340025 0.11347657 0.16624817 0.1794922 ] | [0.07608201 0.85390626 0.62743495 0.86796878] | 1H NMR | 400 MHz | CDCl3 | 8.37 (s, 1H), 8.28 (d, J = 8.4 Hz, 1H), 7.85 (d, J = 7.6 Hz, 1H), 7.62 (d, J = 8.0 Hz, 1H), 7.31-7.23 (m, 3H), 7.18 (d, J = 7.2 Hz, 1H), 6.95 (d, J = 8.0 Hz, 1H), 6.90 (d, J = 7.6 Hz, 2H), 6.78 (d, J = 7.6 Hz, 1H), 6.11 (br, 1H), 5.38 (d, J = 2.8 Hz, 2H) | null | [('s', [], '1H', 8.37, 8.37), ('d', ['8.4Hz'], '1H', 8.28, 8.28), ('d', ['7.6Hz'], '1H', 7.85, 7.85), ('d', ['8.0Hz'], '1H', 7.62, 7.62), ('m', [], '3H', 7.31, 7.23), ('d', ['7.2Hz'], '1H', 7.18, 7.18), ('d', ['8.0Hz'], '1H', 6.95, 6.95), ('d', ['7.6Hz'], '2H', 6.9, 6.9), ('d', ['7.6Hz'], '1H', 6.78, 6.78), ('br', [], ... | 15 | 12 | 15 |
10.1002_anie.202300703 | O=[N+]([O-])c1cc(-c2c3c(ccc2)OCC3=Cc2ccccc2)ccc1 | 11 | 10 | [0.08340025 0.11347657 0.16624817 0.1794922 ] | [0.07608201 0.85390626 0.62743495 0.86796878] | 13C NMR | 100 MHz | CDCl3 | 163.2, 148.4, 141.6, 136.5, 136.0, 135.6, 135.2, 130.1, 129.4, 128.5, 128.0, 126.9, 123.8, 123.2, 123.0, 122.6, 120.8, 110.5, 74.4 | null | [(163.2, None, None), (148.4, None, None), (141.6, None, None), (136.5, None, None), (136.0, None, None), (135.6, None, None), (135.2, None, None), (130.1, None, None), (129.4, None, None), (128.5, None, None), (128.0, None, None), (126.9, None, None), (123.8, None, None), (123.2, None, None), (123.0, None, None), (122... | 21 | 19 | 19 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(-c4ccccc4C(OC)=O)c32)ccccc1 | 11 | 11 | [0.07815321 0.31562501 0.21264301 0.37812501] | [0.21209069 0.31328128 0.92126895 0.39414065] | 1H NMR | 400 MHz | CDCl3 | 8.08-8.06 (m, 1H), 7.63-7.59 (m, 1H), 7.55-7.50 (m, 1H), 7.39 (d, J = 7.2 Hz, 1H), 7.29-7.21 (m, 3H), 7.14 (d, J = 7.2 Hz, 1H), 6.92 (d, J = 8.0 Hz, 1H), 6.86 (d, J = 7.6 Hz, 2H), 6.70 (d, J = 7.2 Hz, 1H), 5.75 (t, J = 2.8 Hz, 1H), 5.38 (d, J = 2.8 Hz, 2H), 3.62 (s, 3H) | null | [('m', [], '1H', 8.08, 8.06), ('m', [], '1H', 7.63, 7.59), ('m', [], '1H', 7.55, 7.5), ('d', ['7.2Hz'], '1H', 7.39, 7.39), ('m', [], '3H', 7.29, 7.21), ('d', ['7.2Hz'], '1H', 7.14, 7.14), ('d', ['8.0Hz'], '1H', 6.92, 6.92), ('d', ['7.6Hz'], '2H', 6.86, 6.86), ('d', ['7.2Hz'], '1H', 6.7, 6.7), ('t', ['2.8Hz'], '1H', 5.7... | 18 | 13 | 18 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(-c4ccccc4C(OC)=O)c32)ccccc1 | 11 | 11 | [0.07815321 0.31562501 0.21264301 0.37812501] | [0.21209069 0.31328128 0.92126895 0.39414065] | 13C NMR | 100 MHz | CDCl3 | 167.2, 162.7, 141.0, 137.7, 137.1, 136.7, 132.2, 130.7, 130.4, 130.1, 129.3, 128.4, 128.0, 127.8, 126.4, 123.4, 122.0, 119.7, 109.3, 74.4, 51.9 | null | [(167.2, None, None), (162.7, None, None), (141.0, None, None), (137.7, None, None), (137.1, None, None), (136.7, None, None), (132.2, None, None), (130.7, None, None), (130.4, None, None), (130.1, None, None), (129.3, None, None), (128.4, None, None), (128.0, None, None), (127.8, None, None), (126.4, None, None), (123... | 23 | 21 | 21 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c32)ccccc1 | 11 | 11 | [0.08084577 0.54140626 0.19303567 0.60859379] | [0.1770184 0.52265629 0.92126895 0.61953126] | 1H NMR | 400 MHz | CDCl3 | 7.48 (t, J = 1.6 Hz, 1H), 7.33 (d, J = 1.6 Hz, 2H), 7.31-7.24 (m, 3H), 7.17-7.14 (m, 1H), 6.90 (t, J = 8.0 Hz, 3H), 6.86 (d, J = 7.6 Hz, 1H), 6.16 (t, J = 3.2 Hz, 1H), 5.40 (d, J = 3.2 Hz, 2H), 1.35 (s, 18H) | null | [('t', ['1.6Hz'], '1H', 7.48, 7.48), ('d', ['1.6Hz'], '2H', 7.33, 7.33), ('m', [], '3H', 7.31, 7.24), ('m', [], '1H', 7.17, 7.14), ('t', ['8.0Hz'], '3H', 6.9, 6.9), ('d', ['7.6Hz'], '1H', 6.86, 6.86), ('t', ['3.2Hz'], '1H', 6.16, 6.16), ('d', ['3.2Hz'], '2H', 5.4, 5.4), ('s', [], '18H', 1.35, 1.35)] | 32 | 11 | 32 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c32)ccccc1 | 11 | 11 | [0.08084577 0.54140626 0.19303567 0.60859379] | [0.1770184 0.52265629 0.92126895 0.61953126] | 13C NMR | 100 MHz | CDCl3 | 163.0, 151.0, 139.9, 138.9, 137.3, 136.4, 129.5, 128.5, 128.0, 126.4, 123.4, 123.1, 123.1, 121.3, 120.2, 109.1, 74.4, 35.0, 31.5 | null | [(163.0, None, None), (151.0, None, None), (139.9, None, None), (138.9, None, None), (137.3, None, None), (136.4, None, None), (129.5, None, None), (128.5, None, None), (128.0, None, None), (126.4, None, None), (123.4, None, None), (123.1, None, None), (123.1, None, None), (121.3, None, None), (120.2, None, None), (109... | 29 | 19 | 19 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(-c4ccc5ccc6cccc7ccc4c5c67)c32)ccccc1 | 12 | 12 | [0.07967209 0.31484376 0.16058689 0.39531253] | [0.07401082 0.31289064 0.92126895 0.46171878] | 1H NMR | 400 MHz | CDCl3 | 8.25-7.89 (m, 9H), 7.33 (t, J = 7.2 Hz, 1H), 7.06-6.93 (m, 5H), 6.48 (d, J = 6.8 Hz, 2H), 5.47-5.41 (m, 3H) | null | [('m', [], '9H', 8.25, 7.89), ('t', ['7.2Hz'], '1H', 7.33, 7.33), ('m', [], '5H', 7.06, 6.93), ('d', ['6.8Hz'], '2H', 6.48, 6.48), ('m', [], '3H', 5.47, 5.41)] | 20 | 17 | 20 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(-c4ccc5ccc6cccc7ccc4c5c67)c32)ccccc1 | 12 | 12 | [0.07967209 0.31484376 0.16058689 0.39531253] | [0.07401082 0.31289064 0.92126895 0.46171878] | 13C NMR | 100 MHz | CDCl3 | 163.1, 136.8, 136.2, 134.9, 131.4, 131.0, 130.9, 129.6, 128.8, 128.2, 127.8, 127.8, 127.6, 127.4, 127.1, 126.4, 126.0, 125.2, 125.2, 125.1, 124.8, 124.7, 124.4, 120.5, 109.6, 74.5 | null | [(163.1, None, None), (136.8, None, None), (136.2, None, None), (134.9, None, None), (131.4, None, None), (131.0, None, None), (130.9, None, None), (129.6, None, None), (128.8, None, None), (128.2, None, None), (127.8, None, None), (127.8, None, None), (127.6, None, None), (127.4, None, None), (127.1, None, None), (126... | 31 | 29 | 26 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(-c4ccoc4)c32)ccccc1 | 12 | 12 | [0.07822225 0.71953128 0.15989649 0.77890631] | [0.07566777 0.89921878 0.63792905 0.91328129] | 1H NMR | 400 MHz | CDCl3 | 9.30 (s, 1H), 8.91 (s, 2H), 7.34-7.28 (m, 3H), 7.21 (d, J = 7.2 Hz, 1H), 6.99 (d, J = 8.0 Hz, 1H), 6.96 (d, J = 7.6 Hz, 2H), 6.77 (d, J = 7.6 Hz, 1H), 6.15 (t, J = 3.2 Hz, 1H), 5.41 (d, J = 3.2 Hz, 2H) | null | [('s', [], '1H', 9.3, 9.3), ('s', [], '2H', 8.91, 8.91), ('m', [], '3H', 7.34, 7.28), ('d', ['7.2Hz'], '1H', 7.21, 7.21), ('d', ['8.0Hz'], '1H', 6.99, 6.99), ('d', ['7.6Hz'], '2H', 6.96, 6.96), ('d', ['7.6Hz'], '1H', 6.77, 6.77), ('t', ['3.2Hz'], '1H', 6.15, 6.15), ('d', ['3.2Hz'], '2H', 5.41, 5.41)] | 14 | 11 | 14 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(-c4ccoc4)c32)ccccc1 | 12 | 12 | [0.07822225 0.71953128 0.15989649 0.77890631] | [0.07566777 0.89921878 0.63792905 0.91328129] | 13C NMR | 100 MHz | CDCl3 | 163.3, 157.9, 156.6, 136.3, 136.1, 133.7, 130.4, 130.3, 128.5, 128.1, 127.1, 123.7, 123.3, 121.0, 111.1, 74.4 | null | [(163.3, None, None), (157.9, None, None), (156.6, None, None), (136.3, None, None), (136.1, None, None), (133.7, None, None), (130.4, None, None), (130.3, None, None), (128.5, None, None), (128.1, None, None), (127.1, None, None), (123.7, None, None), (123.3, None, None), (121.0, None, None), (111.1, None, None), (74.... | 19 | 17 | 16 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(-c4cnn(C)c4)c32)ccccc1 | 13 | 13 | [0.07898169 0.31328128 0.16017266 0.38320314] | [0.07566777 0.31289064 0.92126895 0.46210938] | 1H NMR | 400 MHz | CDCl3 | 7.68 (s, 1H), 7.52 (s, 1H), 7.34 (d, J = 7.6 Hz, 2H), 7.22-7.15 (m, 2H), 7.05 (d, J = 7.6 Hz, 2H), 6.85-6.83 (m, 2H), 6.77 (d, J = 7.6 Hz, 1H), 5.36 (d, J = 3.2 Hz, 2H), 3.98 (s, 3H) | null | [('s', [], '1H', 7.68, 7.68), ('s', [], '1H', 7.52, 7.52), ('d', ['7.6Hz'], '2H', 7.34, 7.34), ('m', [], '2H', 7.22, 7.15), ('d', ['7.6Hz'], '2H', 7.05, 7.05), ('m', [], '2H', 6.85, 6.83), ('d', ['7.6Hz'], '1H', 6.77, 6.77), ('d', ['3.2Hz'], '2H', 5.36, 5.36), ('s', [], '3H', 3.98, 3.98)] | 16 | 11 | 16 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(-c4cnn(C)c4)c32)ccccc1 | 13 | 13 | [0.07898169 0.31328128 0.16017266 0.38320314] | [0.07566777 0.31289064 0.92126895 0.46210938] | 13C NMR | 100 MHz | CDCl3 | 163.0, 138.9, 137.1, 137.0, 129.7, 129.1, 128.9, 128.5, 128.1, 126.6, 123.8, 123.5, 120.4, 120.0, 119.8, 109.2, 74.2, 39.0 | null | [(163.0, None, None), (138.9, None, None), (137.1, None, None), (137.0, None, None), (129.7, None, None), (129.1, None, None), (128.9, None, None), (128.5, None, None), (128.1, None, None), (126.6, None, None), (123.8, None, None), (123.5, None, None), (120.4, None, None), (120.0, None, None), (119.8, None, None), (109... | 19 | 17 | 18 |
10.1002_anie.202300703 | c1(/C=C/c2cccc3c2/C(=C/c2ccccc2)CO3)ccccc1 | 13 | 13 | [0.07691049 0.49453126 0.15754914 0.55390629] | [0.07732473 0.47109376 0.60258057 0.48515628] | 1H NMR | 400 MHz | CDCl3 | 7.57-7.52 (m, 3H), 7.39-7.34 (m, 4H), 7.30-7.21 (m, 2H), 7.20-7.15 (m, 3H), 7.09-7.04 (m, 2H), 6.90 (t, J = 2.8 Hz, 1H), 6.81 (d, J = 7.6 Hz, 1H), 5.35 (d, J = 2.8 Hz, 2H) | null | [('m', [], '3H', 7.57, 7.52), ('m', [], '4H', 7.39, 7.34), ('m', [], '2H', 7.3, 7.21), ('m', [], '3H', 7.2, 7.15), ('m', [], '2H', 7.09, 7.04), ('t', ['2.8Hz'], '1H', 6.9, 6.9), ('d', ['7.6Hz'], '1H', 6.81, 6.81), ('d', ['2.8Hz'], '2H', 5.35, 5.35)] | 18 | 13 | 18 |
10.1002_anie.202300703 | c1(/C=C/c2cccc3c2/C(=C/c2ccccc2)CO3)ccccc1 | 13 | 13 | [0.07691049 0.49453126 0.15754914 0.55390629] | [0.07732473 0.47109376 0.60258057 0.48515628] | 13C NMR | 100 MHz | CDCl3 | 162.9, 138.0, 137.4, 137.1, 134.9, 131.8, 129.9, 128.8, 128.6, 128.1, 127.9, 126.8, 126.6, 126.2, 124.0, 122.4, 119.5, 109.1, 74.4 | null | [(162.9, None, None), (138.0, None, None), (137.4, None, None), (137.1, None, None), (134.9, None, None), (131.8, None, None), (129.9, None, None), (128.8, None, None), (128.6, None, None), (128.1, None, None), (127.9, None, None), (126.8, None, None), (126.6, None, None), (126.2, None, None), (124.0, None, None), (122... | 23 | 19 | 19 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(C4=CCC5(CC4)OCCO5)c32)ccccc1 | 14 | 14 | [0.07870553 0.31289064 0.16182962 0.39414065] | [0.07456314 0.31289064 0.92182129 0.48437504] | 1H NMR | 400 MHz | CDCl3 | 7.38 (t, J = 7.6 Hz, 2H), 7.23-7.21 (m, 3H), 7.13 (t, J = 8.0 Hz, 1H), 7.05 (br, 1H), 6.81 (d, J = 8.0 Hz, 1H), 6.69 (d, J = 7.2 Hz, 1H), 5.68 (s, 1H), 5.37 (d, J = 2.8 Hz, 2H), 4.09-4.01 (m, 4H), 2.56-2.48 (m, 4H), 1.94 (t, J = 6.4 Hz, 2H) | null | [('t', ['7.6Hz'], '2H', 7.38, 7.38), ('m', [], '3H', 7.23, 7.21), ('t', ['8.0Hz'], '1H', 7.13, 7.13), ('br', [], '1H', 7.05, 7.05), ('d', ['8.0Hz'], '1H', 6.81, 6.81), ('d', ['7.2Hz'], '1H', 6.69, 6.69), ('s', [], '1H', 5.68, 5.68), ('d', ['2.8Hz'], '2H', 5.37, 5.37), ('m', [], '4H', 4.09, 4.01), ('m', [], '4H', 2.56, ... | 22 | 13 | 22 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(C4=CCC5(CC4)OCCO5)c32)ccccc1 | 14 | 14 | [0.07870553 0.31289064 0.16182962 0.39414065] | [0.07456314 0.31289064 0.92182129 0.48437504] | 13C NMR | 100 MHz | CDCl3 | 162.6, 139.9, 137.6, 137.3, 136.3, 129.6, 128.5, 128.2, 126.4, 123.3, 123.1, 121.8, 120.3, 108.8, 107.7, 74.2, 64.4, 35.8, 31.3, 28.0 | null | [(162.6, None, None), (139.9, None, None), (137.6, None, None), (137.3, None, None), (136.3, None, None), (129.6, None, None), (128.5, None, None), (128.2, None, None), (126.4, None, None), (123.3, None, None), (123.1, None, None), (121.8, None, None), (120.3, None, None), (108.8, None, None), (107.7, None, None), (74.... | 23 | 20 | 20 |
10.1002_anie.202300703 | Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccc(OC)cc3)c3c2cccc3-c2cccc3c2oc2ccccc32)cc1 | 14 | 14 | [0.07794609 0.78671881 0.26400872 0.86953126] | [0.23335498 0.56054691 0.92126895 0.66445314] | 1H NMR | 500 MHz | CDCl3 | 8.00 (t, J = 3.0 Hz, 1H), 7.72 (m, 3H), 7.48 (d, J = 8.8 Hz, 2H), 7.25-7.21 (m, 4H), 7.20-7.12 (m, 2H), 6.96 (d, J = 8.7 Hz, 2H), 6.90 (d, J = 8.8 Hz, 2H), 4.86 (d, J = 3.0 Hz, 2H), 3.85 (s, 3H), 3.84 (s, 3H), 2.36 (s, 3H) | null | [('t', ['3.0Hz'], '1H', 8.0, 8.0), ('m', [], '3H', 7.72, 7.72), ('d', ['8.8Hz'], '2H', 7.48, 7.48), ('m', [], '4H', 7.25, 7.21), ('m', [], '2H', 7.2, 7.12), ('d', ['8.7Hz'], '2H', 6.96, 6.96), ('d', ['8.8Hz'], '2H', 6.9, 6.9), ('d', ['3.0Hz'], '2H', 4.86, 4.86), ('s', [], '3H', 3.85, 3.85), ('s', [], '3H', 3.84, 3.84),... | 27 | 18 | 27 |
10.1002_anie.202300703 | Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccc(OC)cc3)c3c2cccc3-c2cccc3c2oc2ccccc32)cc1 | 14 | 14 | [0.07794609 0.78671881 0.26400872 0.86953126] | [0.23335498 0.56054691 0.92126895 0.66445314] | 13C NMR | 126 MHz | CDCl3 | 159.1, 158.6, 144.3, 143.4, 138.2, 134.2, 132.6, 130.1, 129.9, 129.9, 129.8, 129.4, 128.6, 127.8, 127.3, 126.4, 122.7, 114.0, 55.4, 54.4, 21.6 | null | [(159.1, None, None), (158.6, None, None), (144.3, None, None), (143.4, None, None), (138.2, None, None), (134.2, None, None), (132.6, None, None), (130.1, None, None), (129.9, None, None), (129.9, None, None), (129.8, None, None), (129.4, None, None), (128.6, None, None), (127.8, None, None), (127.3, None, None), (126... | 35 | 31 | 21 |
10.1002_anie.202300703 | c1(C#Cc2cccc3c2/C(=C/c2ccccc2)CO3)ccccc1 | 15 | 15 | [0.07649625 0.42734377 0.16127729 0.49609379] | [0.07566777 0.42539065 0.92182129 0.59101567] | 1H NMR | 500 MHz | CDCl3 | 7.93 (t, J = 3.2, 1H), 7.76-7.52 (m, 2H), 7.48-7.36 (m, 5H), 7.30-7.19 (m, 3H), 7.19-7.03 (m, 2H), 6.88 (m, 1H), 5.45 (d, J = 3.2 Hz, 2H) | null | [('t', "['3.2Hz']", '1H', 7.93, 7.93), ('m', [], '2H', 7.76, 7.52), ('m', [], '5H', 7.48, 7.36), ('m', [], '3H', 7.3, 7.19), ('m', [], '2H', 7.19, 7.03), ('m', [], '1H', 6.88, 6.88), ('d', ['3.2Hz'], '2H', 5.45, 5.45)] | 16 | 11 | 16 |
10.1002_anie.202300703 | c1(C#Cc2cccc3c2/C(=C/c2ccccc2)CO3)ccccc1 | 15 | 15 | [0.07649625 0.42734377 0.16127729 0.49609379] | [0.07566777 0.42539065 0.92182129 0.59101567] | 13C NMR | 126 MHz | CDCl3 | 162.9, 137.4, 136.3, 131.5, 129.4, 128.8, 128.7, 128.6, 128.3, 127.0, 126.4, 125.8, 123.1, 120.7, 117.0, 110.4, 95.4, 87.8, 74.7 | null | [(162.9, None, None), (137.4, None, None), (136.3, None, None), (131.5, None, None), (129.4, None, None), (128.8, None, None), (128.7, None, None), (128.6, None, None), (128.3, None, None), (127.0, None, None), (126.4, None, None), (125.8, None, None), (123.1, None, None), (120.7, None, None), (117.0, None, None), (110... | 23 | 19 | 19 |
10.1002_anie.202300703 | COC(=O)c1c(C#Cc2cccc3c2C(=Cc2ccccc2)CO3)cccc1 | 15 | 15 | [0.07711761 0.81406256 0.16155346 0.89843757] | [0.17757072 0.81093751 0.92016427 0.91406257] | 1H NMR | 500 MHz | CDCl3 | 8.11-7.99 (m, 2H), 7.77 (dd, J = 7.7, 1.3 Hz, 1H), 7.58 (td, J = 7.6, 1.4 Hz, 1H), 7.47 (td, J = 7.6, 1.3 Hz, 1H), 7.43 (t, J = 7.7 Hz, 2H), 7.34-7.27 (m, 3H), 7.22 (d, J = 4.2 Hz, 2H), 6.93 (t, J = 4.5 Hz, 1H), 5.50 (d, J = 3.1 Hz, 2H), 3.94 (s, 3H) | null | [('m', [], '2H', 8.11, 7.99), ('dd', ['7.7Hz', '1.3Hz'], '1H', 7.77, 7.77), ('td', ['7.6Hz', '1.4Hz'], '1H', 7.58, 7.58), ('td', ['7.6Hz', '1.3Hz'], '1H', 7.47, 7.47), ('t', ['7.7Hz'], '2H', 7.43, 7.43), ('m', [], '3H', 7.34, 7.27), ('d', ['4.2Hz'], '2H', 7.22, 7.22), ('t', ['4.5Hz'], '1H', 6.93, 6.93), ('d', ['3.1Hz']... | 18 | 13 | 18 |
10.1002_anie.202300703 | COC(=O)c1c(C#Cc2cccc3c2C(=Cc2ccccc2)CO3)cccc1 | 15 | 15 | [0.07711761 0.81406256 0.16155346 0.89843757] | [0.17757072 0.81093751 0.92016427 0.91406257] | 13C NMR | 126 MHz | CDCl3 | 166.5, 162.8, 137.5, 136.0, 134.1, 132.0, 131.6, 130.7, 129.4, 128.7, 128.4, 128.4, 128.3, 126.9, 126.6, 126.3, 123.7, 120.9, 117.0, 110.6, 94.1, 92.6, 74.7, 52.3 | null | [(166.5, None, None), (162.8, None, None), (137.5, None, None), (136.0, None, None), (134.1, None, None), (132.0, None, None), (131.6, None, None), (130.7, None, None), (129.4, None, None), (128.7, None, None), (128.4, None, None), (128.4, None, None), (128.3, None, None), (126.9, None, None), (126.6, None, None), (126... | 25 | 23 | 24 |
10.1002_anie.202300703 | COC(=O)c1c(C#Cc2cccc3c2C(=Cc2ccccc2)CO3)cccc1 | 15 | 15 | [0.07711761 0.81406256 0.16155346 0.89843757] | [0.17757072 0.81093751 0.92016427 0.91406257] | 13C NMR | 126 MHz | CDCl3 | 162.8, 150.3, 143.3, 137.3, 136.4, 135.9, 129.4, 128.8, 128.5, 127.0, 127.0, 126.2, 123.1, 121.2, 115.9, 111.2, 94.2, 87.5, 74.8 | null | [(162.8, None, None), (150.3, None, None), (143.3, None, None), (137.3, None, None), (136.4, None, None), (135.9, None, None), (129.4, None, None), (128.8, None, None), (128.5, None, None), (127.0, None, None), (127.0, None, None), (126.2, None, None), (123.1, None, None), (121.2, None, None), (115.9, None, None), (111... | 25 | 23 | 19 |
10.1002_anie.202300703 | c1ccc(C#CC#Cc2cccc3c2C(=Cc2ccccc2)CO3)cc1 | 16 | 16 | [0.07732473 0.42421876 0.16238193 0.51796876] | [0.07677241 0.60546879 0.66720199 0.6199219 ] | 1H NMR | 500 MHz | CDCl3 | 7.79 (t, J = 3.2 Hz, 1H), 7.42 (t, J = 7.7 Hz, 2H), 7.32-7.20 (m, 3H), 7.10 (t, J = 7.8 Hz, 1H), 6.98 (dd, J = 7.7, 1.0 Hz, 1H), 6.82 (dd, J = 8.0, 0.9 Hz, 1H), 5.42 (d, J = 3.1 Hz, 2H), 1.66-1.58 (m, 1H), 0.99 (m, 2H), 0.94 (m, 2H) | null | [('t', ['3.2Hz'], '1H', 7.79, 7.79), ('t', ['7.7Hz'], '2H', 7.42, 7.42), ('m', [], '3H', 7.32, 7.2), ('t', ['7.8Hz'], '1H', 7.1, 7.1), ('dd', ['7.7Hz', '1.0Hz'], '1H', 6.98, 6.98), ('dd', ['8.0Hz', '0.9Hz'], '1H', 6.82, 6.82), ('d', ['3.1Hz'], '2H', 5.42, 5.42), ('m', [], '1H', 1.66, 1.58), ('m', [], '2H', 0.99, 0.99),... | 16 | 11 | 16 |
10.1002_anie.202300703 | c1ccc(C#CC#Cc2cccc3c2C(=Cc2ccccc2)CO3)cc1 | 16 | 16 | [0.07732473 0.42421876 0.16238193 0.51796876] | [0.07677241 0.60546879 0.66720199 0.6199219 ] | 13C NMR | 126 MHz | CDCl3 | 162.7, 137.5, 136.4, 129.3, 128.8, 128.3, 126.8, 126.2, 125.8, 119.8, 117.8, 109.6, 100.1, 74.6, 74.2, 8.9, 0.6 | null | [(162.7, None, None), (137.5, None, None), (136.4, None, None), (129.3, None, None), (128.8, None, None), (128.3, None, None), (126.8, None, None), (126.2, None, None), (125.8, None, None), (119.8, None, None), (117.8, None, None), (109.6, None, None), (100.1, None, None), (74.6, None, None), (74.2, None, None), (8.9, ... | 25 | 21 | 17 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(C#CCCCC)c32)ccccc1 | 16 | 16 | [0.08008633 0.83281253 0.16459122 0.92656253] | [0.1811608 0.83125004 0.92237353 0.91250001] | 1H NMR | 500 MHz | CDCl3 | 7.87 (d, J = 3.1 Hz, 1H), 7.42 (t, J = 7.6 Hz, 2H), 7.34-7.22 (m, 3H), 7.12 (t, J = 7.8 Hz, 1H), 7.00 (d, J = 7.6 Hz, 1H), 6.84 (d, J = 8.0 Hz, 1H), 5.43 (d, J = 3.1 Hz, 2H), 2.59 (t, J = 7.1 Hz, 2H), 1.72 (m, 2H), 1.64-1.41 (m, 2H), 0.98 (t, J = 7.3 Hz, 3H) | null | [('d', ['3.1Hz'], '1H', 7.87, 7.87), ('t', ['7.6Hz'], '2H', 7.42, 7.42), ('m', [], '3H', 7.34, 7.22), ('t', ['7.8Hz'], '1H', 7.12, 7.12), ('d', ['7.6Hz'], '1H', 7.0, 7.0), ('d', ['8.0Hz'], '1H', 6.84, 6.84), ('d', ['3.1Hz'], '2H', 5.43, 5.43), ('t', ['7.1Hz'], '2H', 2.59, 2.59), ('m', [], '2H', 1.72, 1.72), ('m', [], '... | 20 | 12 | 20 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(C#CCCCC)c32)ccccc1 | 16 | 16 | [0.08008633 0.83281253 0.16459122 0.92656253] | [0.1811608 0.83125004 0.92237353 0.91250001] | 13C NMR | 126 MHz | CDCl3 | 162.8, 137.5, 136.4, 129.3, 128.7, 128.3, 126.8, 126.1, 125.9, 120.0, 118.0, 109.7, 97.1, 79.0, 74.6, 30.8, 22.2, 19.6, 13.7 | null | [(162.8, None, None), (137.5, None, None), (136.4, None, None), (129.3, None, None), (128.7, None, None), (128.3, None, None), (126.8, None, None), (126.1, None, None), (125.9, None, None), (120.0, None, None), (118.0, None, None), (109.7, None, None), (97.1, None, None), (79.0, None, None), (74.6, None, None), (30.8, ... | 21 | 19 | 19 |
10.1002_anie.202300703 | C1(/C=C2/C3C(=CC=CC=3/C=C/C(OCC3C=CC=CC=3)=O)OC/2)=CC=CC=C1 | 18 | 18 | [0.07815321 0.33828126 0.16210577 0.40000002] | [0.07842937 0.31289064 0.70255042 0.32734376] | 1H NMR | 500 MHz | CDCl3 | 8.30 (d, J = 15.8 Hz, 1H), 7.50-7.33 (m, 7H), 7.29 (t, J = 7.7 Hz, 1H), 7.21 (m, 3H), 7.06 (d, J = 7.8 Hz, 1H), 6.92 (d, J = 8.0 Hz, 1H), 6.85 (d, J = 3.2 Hz, 1H), 6.49 (dd, J = 15.8, 1.4 Hz, 1H), 5.41 (d, J = 3.0 Hz, 2H), 5.30 (d, J = 1.7 Hz, 2H) | null | [('d', ['15.8Hz'], '1H', 8.3, 8.3), ('m', [], '7H', 7.5, 7.33), ('t', ['7.7Hz'], '1H', 7.29, 7.29), ('m', [], '3H', 7.21, 7.21), ('d', ['7.8Hz'], '1H', 7.06, 7.06), ('d', ['8.0Hz'], '1H', 6.92, 6.92), ('d', ['3.2Hz'], '1H', 6.85, 6.85), ('dd', ['15.8Hz', '1.4Hz'], '1H', 6.49, 6.49), ('d', ['3.0Hz'], '2H', 5.41, 5.41), ... | 20 | 14 | 20 |
10.1002_anie.202300703 | C1(/C=C2/C3C(=CC=CC=3/C=C/C(OCC3C=CC=CC=3)=O)OC/2)=CC=CC=C1 | 18 | 18 | [0.07815321 0.33828126 0.16210577 0.40000002] | [0.07842937 0.31289064 0.70255042 0.32734376] | 13C NMR | 126 MHz | CDCl3 | 166.4, 163.0, 142.5, 137.0, 137.0, 136.0, 131.6, 130.0, 128.7, 128.6, 128.4, 128.3, 128.3, 127.3, 125.3, 123.8, 121.2, 119.9, 111.3, 74.6, 66.5 | null | [(166.4, None, None), (163.0, None, None), (142.5, None, None), (137.0, None, None), (137.0, None, None), (136.0, None, None), (131.6, None, None), (130.0, None, None), (128.7, None, None), (128.6, None, None), (128.4, None, None), (128.3, None, None), (128.3, None, None), (127.3, None, None), (125.3, None, None), (123... | 25 | 21 | 21 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(C(=C)c4ccccc4)c32)ccccc1 | 18 | 18 | [0.07649625 0.5652344 0.17066672 0.61289068] | [0.07511545 0.56054691 0.92126895 0.75429689] | 1H NMR | 500 MHz | CDCl3 | 7.43 (d, J = 7.3 Hz, 2H), 7.37-7.22 (m, 6H), 7.18 (t, J = 7.4 Hz, 1H), 6.96 (dd, J = 11.3, 7.9 Hz, 3H), 6.86 (d, J = 7.5 Hz, 1H), 6.74 (t, J = 3.2 Hz, 1H), 5.96 (s, 1H), 5.43 (s, 1H), 5.36 (d, J = 3.1 Hz, 2H) | null | [('d', ['7.3Hz'], '2H', 7.43, 7.43), ('m', [], '6H', 7.37, 7.22), ('t', ['7.4Hz'], '1H', 7.18, 7.18), ('dd', ['11.3Hz', '7.9Hz'], '3H', 6.96, 6.96), ('d', ['7.5Hz'], '1H', 6.86, 6.86), ('t', ['3.2Hz'], '1H', 6.74, 6.74), ('s', [], '1H', 5.96, 5.96), ('s', [], '1H', 5.43, 5.43), ('d', ['3.1Hz'], '2H', 5.36, 5.36)] | 18 | 12 | 18 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(C(=C)c4ccccc4)c32)ccccc1 | 18 | 18 | [0.07649625 0.5652344 0.17066672 0.61289068] | [0.07511545 0.56054691 0.92126895 0.75429689] | 13C NMR | 126 MHz | CDCl3 | 163.0, 147.8, 139.1, 137.9, 137.4, 135.8, 129.7, 128.6, 128.5, 128.1, 126.56, 126.4, 123.9, 123.8, 121.3, 115.3, 109.7, 74.4 | null | [(163.0, None, None), (147.8, None, None), (139.1, None, None), (137.9, None, None), (137.4, None, None), (135.8, None, None), (129.7, None, None), (128.6, None, None), (128.5, None, None), (128.1, None, None), (126.56, None, None), (126.4, None, None), (123.9, None, None), (123.8, None, None), (121.3, None, None), (11... | 23 | 19 | 18 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(C(=C)c4ccc(OC)cc4)c32)ccccc1 | 18 | 18 | [0.07808417 0.78632817 0.23059338 0.85468754] | [0.23307884 0.78593753 0.92126895 0.86875006] | 1H NMR | 500 MHz | CDCl3 | 7.35 (m, 4H), 7.27 (m, 1H), 7.21 (d, J = 7.3 Hz, 1H), 7.01 (d, J = 7.8 Hz, 2H), 6.95 (d, J = 8.1 Hz, 1H), 6.91-6.81 (m, 3H), 6.80-6.66 (t, J = 2.9 Hz, 1H), 5.85 (s, 1H), 5.38 (d, J = 2.9 Hz, 2H), 5.31 (s, 1H), 3.80 (s, 3H) | null | [('m', [], '4H', 7.35, 7.35), ('m', [], '1H', 7.27, 7.27), ('d', ['7.3Hz'], '1H', 7.21, 7.21), ('d', ['7.8Hz'], '2H', 7.01, 7.01), ('d', ['8.1Hz'], '1H', 6.95, 6.95), ('m', [], '3H', 6.91, 6.81), ('t', ['2.9Hz'], '1H', 6.8, 6.66), ('s', [], '1H', 5.85, 5.85), ('d', ['2.9Hz'], '2H', 5.38, 5.38), ('s', [], '1H', 5.31, 5.... | 20 | 12 | 20 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(C(=C)c4ccc(OC)cc4)c32)ccccc1 | 18 | 18 | [0.07808417 0.78632817 0.23059338 0.85468754] | [0.23307884 0.78593753 0.92126895 0.86875006] | 13C NMR | 126 MHz | CDCl3 | 163.0, 159.5, 147.1, 138.2, 137.4, 135.8, 131.7, 130.2, 129.7, 128.5, 128.1, 127.6, 126.5, 123.8, 121.3, 113.9, 113.1, 109.5, 74.4, 55.3 | null | [(163.0, None, None), (159.5, None, None), (147.1, None, None), (138.2, None, None), (137.4, None, None), (135.8, None, None), (131.7, None, None), (130.2, None, None), (129.7, None, None), (128.5, None, None), (128.1, None, None), (127.6, None, None), (126.5, None, None), (123.8, None, None), (121.3, None, None), (113... | 24 | 20 | 20 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(C(=C)c4ccc(C(OC)=O)cc4)c32)ccccc1 | 19 | 19 | [0.07829129 0.20195314 0.24564411 0.27070313] | [0.24964842 0.20078125 0.92126895 0.28125002] | 1H NMR | 500 MHz | CDCl3 | 7.96 (d, J = 8.5 Hz, 2H), 7.46 (d, J = 8.4 Hz, 2H), 7.29 (t, J = 7.6 Hz, 2H), 7.26 (t, J = 7.8 Hz, 1H), 7.17 (t, J = 7.4 Hz, 1H), 6.95 (m, 3H), 6.83 (d, J = 7.4 Hz, 1H), 6.62 (t, J = 3.2 Hz, 1H), 6.04 (s, 1H), 5.54 (s, 1H), 5.34 (d, J = 3.1 Hz, 2H), 3.88 (s, 3H) | null | [('d', ['8.5Hz'], '2H', 7.96, 7.96), ('d', ['8.4Hz'], '2H', 7.46, 7.46), ('t', ['7.6Hz'], '2H', 7.29, 7.29), ('t', ['7.8Hz'], '1H', 7.26, 7.26), ('t', ['7.4Hz'], '1H', 7.17, 7.17), ('m', [], '3H', 6.95, 6.95), ('d', ['7.4Hz'], '1H', 6.83, 6.83), ('t', ['3.2Hz'], '1H', 6.62, 6.62), ('s', [], '1H', 6.04, 6.04), ('s', [],... | 20 | 12 | 20 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(C(=C)c4ccc(C(OC)=O)cc4)c32)ccccc1 | 19 | 19 | [0.07829129 0.20195314 0.24564411 0.27070313] | [0.24964842 0.20078125 0.92126895 0.28125002] | 13C NMR | 126 MHz | CDCl3 | 166.8, 163.1, 147.1, 143.6, 137.1, 137.0, 135.7, 129.9, 129.9, 129.5, 128.6, 128.0, 126.7, 126.3, 123.8, 121.3, 117.5, 110.0, 74.4, 52.1 | null | [(166.8, None, None), (163.1, None, None), (147.1, None, None), (143.6, None, None), (137.1, None, None), (137.0, None, None), (135.7, None, None), (129.9, None, None), (129.9, None, None), (129.5, None, None), (128.6, None, None), (128.0, None, None), (126.7, None, None), (126.3, None, None), (123.8, None, None), (121... | 25 | 21 | 20 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(C(=C)c4ccccc4C)c32)ccccc1 | 19 | 19 | [0.07849841 0.63125001 0.19331183 0.70000003] | [0.20877677 0.62812504 0.92126895 0.70937501] | 1H NMR | 500 MHz | CDCl3 | 7.36 (t, J = 7.6 Hz, 2H), 7.28 (t, J = 7.1 Hz, 2H), 7.24-7.16 (m, 4H), 7.11 (m, 3H), 6.85 (d, J = 7.6 Hz, 1H), 6.66 (d, J = 7.6 Hz, 1H), 5.76 (d, J = 1.6 Hz, 1H), 5.64 (d, J = 1.6 Hz, 1H), 5.38 (d, J = 3.0 Hz, 2H), 2.31 (s, 3H) | null | [('t', ['7.6Hz'], '2H', 7.36, 7.36), ('t', ['7.1Hz'], '2H', 7.28, 7.28), ('m', [], '4H', 7.24, 7.16), ('m', [], '3H', 7.11, 7.11), ('d', ['7.6Hz'], '1H', 6.85, 6.85), ('d', ['7.6Hz'], '1H', 6.66, 6.66), ('d', ['1.6Hz'], '1H', 5.76, 5.76), ('d', ['1.6Hz'], '1H', 5.64, 5.64), ('d', ['3.0Hz'], '2H', 5.38, 5.38), ('s', [],... | 20 | 14 | 20 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(C(=C)c4ccccc4C)c32)ccccc1 | 19 | 19 | [0.07849841 0.63125001 0.19331183 0.70000003] | [0.20877677 0.62812504 0.92126895 0.70937501] | 13C NMR | 126 MHz | CDCl3 | 163.2, 147.2, 140.8, 139.5, 137.4, 136.5, 135.8, 131.0, 129.9, 129.5, 128.6, 128.2, 127.7, 126.6, 125.9, 123.4, 123.0, 120.9, 120.4, 109.4, 74.3, 21.1 | null | [(163.2, None, None), (147.2, None, None), (140.8, None, None), (139.5, None, None), (137.4, None, None), (136.5, None, None), (135.8, None, None), (131.0, None, None), (129.9, None, None), (129.5, None, None), (128.6, None, None), (128.2, None, None), (127.7, None, None), (126.6, None, None), (125.9, None, None), (123... | 24 | 22 | 22 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(C4=CCCc5ccccc54)c32)ccccc1 | 20 | 20 | [0.07760089 0.56250004 0.19745423 0.63125001] | [0.07014458 0.56328128 0.92182129 0.75781257] | 1H NMR | 500 MHz | CDCl3 | 7.33-7.20 (m, 4H), 7.17-7.10 (m, 2H), 7.03 (t, J = 7.5 Hz, 1H), 6.97-6.91 (m, 1H), 6.88 (d, J = 7.7 Hz, 2H), 6.80 (dd, J = 7.4, 1.0 Hz, 1H), 6.75 (m, J = 7.4 Hz, 1H), 6.56 (t, J = 3.2 Hz, 1H), 6.12 (t, J = 4.5 Hz, 1H), 5.56-5.12 (m, 2H), 3.16-2.77 (m, 2H), 2.50 (m, 2H) | null | [('m', [], '4H', 7.33, 7.2), ('m', [], '2H', 7.17, 7.1), ('t', ['7.5Hz'], '1H', 7.03, 7.03), ('m', [], '1H', 6.97, 6.91), ('d', ['7.7Hz'], '2H', 6.88, 6.88), ('dd', ['7.4Hz', '1.0Hz'], '1H', 6.8, 6.8), ('m', ['7.4Hz'], '1H', 6.75, 6.75), ('t', ['3.2Hz'], '1H', 6.56, 6.56), ('t', ['4.5Hz'], '1H', 6.12, 6.12), ('m', [], ... | 20 | 15 | 20 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(C4=CCCc5ccccc54)c32)ccccc1 | 20 | 20 | [0.07760089 0.56250004 0.19745423 0.63125001] | [0.07014458 0.56328128 0.92182129 0.75781257] | 13C NMR | 126 MHz | CDCl3 | 162.9, 138.2, 137.4, 136.8, 136.1, 135.5, 134.2, 129.8, 128.5, 128.0, 127.9, 127.7, 127.4, 126.8, 126.4, 124.7, 124.2, 123.7, 120.9, 109.4, 74.4, 28.2, 23.5 | null | [(162.9, None, None), (138.2, None, None), (137.4, None, None), (136.8, None, None), (136.1, None, None), (135.5, None, None), (134.2, None, None), (129.8, None, None), (128.5, None, None), (128.0, None, None), (127.9, None, None), (127.7, None, None), (127.4, None, None), (126.8, None, None), (126.4, None, None), (124... | 25 | 23 | 23 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(C4=CCCCc5ccccc54)c32)ccccc1 | 20 | 20 | [0.08022441 0.79062506 0.19952542 0.85937507] | [0.08008633 0.76601564 0.82129911 0.78085943] | 1H NMR | 500 MHz | CDCl3 | 7.34 (m, 3H), 7.21 (m, 3H), 7.13 (t, J = 7.8 Hz, 1H), 7.00 (d, J = 7.7 Hz, 2H), 6.97 (d, J = 7.4 Hz, 1H), 6.92 (d, J = 8.0 Hz, 1H), 6.80 (d, J = 7.5 Hz, 1H), 6.71 (q, J = 2.7 Hz, 1H), 6.37 (t, J = 5.8 Hz, 1H), 5.38 (d, J = 3.0 Hz, 2H), 2.96 (t, J = 6.5 Hz, 2H), 2.30 (m, 4H) | null | [('m', [], '3H', 7.34, 7.34), ('m', [], '3H', 7.21, 7.21), ('t', ['7.8Hz'], '1H', 7.13, 7.13), ('d', ['7.7Hz'], '2H', 7.0, 7.0), ('d', ['7.4Hz'], '1H', 6.97, 6.97), ('d', ['8.0Hz'], '1H', 6.92, 6.92), ('d', ['7.5Hz'], '1H', 6.8, 6.8), ('q', ['2.7Hz'], '1H', 6.71, 6.71), ('t', ['5.8Hz'], '1H', 6.37, 6.37), ('d', ['3.0Hz... | 22 | 16 | 22 |
10.1002_anie.202300703 | Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccc(OC)cc3)c3c2cccc3C2=CCCc3ccccc32)cc1 | 21 | 21 | [0.07684145 0.45195315 0.25627624 0.53007815] | [0.26953192 0.44765626 0.92016427 0.52968751] | 1H NMR | 500 MHz | CDCl3 | 7.77 (d, J = 8.1 Hz, 1H), 7.72 (d, J = 8.2 Hz, 2H), 7.31-7.22 (m, 3H), 7.19 (d, J = 7.4 Hz, 1H), 7.09 (td, J = 7.4, 1.3 Hz, 1H), 6.92 (t, J = 7.5 Hz, 1H), 6.89-6.76 (m, 5H), 6.57 (t, J = 3.0 Hz, 1H), 6.48 (d, J = 7.6 Hz, 1H), 6.02 (t, J = 4.5 Hz, 1H), 4.77 (d, J = 3.0 Hz, 2H), 3.77 (s, 3H), 3.11-2.71 (m, 2H), 2.55-2.41... | null | [('d', ['8.1Hz'], '1H', 7.77, 7.77), ('d', ['8.2Hz'], '2H', 7.72, 7.72), ('m', [], '3H', 7.31, 7.22), ('d', ['7.4Hz'], '1H', 7.19, 7.19), ('td', ['7.4Hz', '1.3Hz'], '1H', 7.09, 7.09), ('t', ['7.5Hz'], '1H', 6.92, 6.92), ('m', [], '5H', 6.89, 6.76), ('t', ['3.0Hz'], '1H', 6.57, 6.57), ('d', ['7.6Hz'], '1H', 6.48, 6.48),... | 29 | 18 | 29 |
10.1002_anie.202300703 | Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccc(OC)cc3)c3c2cccc3C2=CCCc3ccccc32)cc1 | 21 | 21 | [0.07684145 0.45195315 0.25627624 0.53007815] | [0.26953192 0.44765626 0.92016427 0.52968751] | 13C NMR | 126 MHz | CDCl3 | 158.5, 144.3, 143.4, 138.5, 136.4, 135.5, 134.1, 134.0, 129.8, 129.7, 128.7, 127.7, 127.4, 127.3, 127.2, 123.0, 122.9, 114.0, 55.3, 54.4, 28.0, 23.4, 21.6 | null | [(158.5, None, None), (144.3, None, None), (143.4, None, None), (138.5, None, None), (136.4, None, None), (135.5, None, None), (134.1, None, None), (134.0, None, None), (129.8, None, None), (129.7, None, None), (128.7, None, None), (127.7, None, None), (127.4, None, None), (127.3, None, None), (127.2, None, None), (123... | 33 | 29 | 23 |
10.1002_anie.202300703 | c1ccc(C#Cc2c(N3CCOCC3)ccc3c2C(=Cc2ccccc2)CO3)cc1 | 21 | 21 | [0.07829129 0.69765626 0.21996125 0.76875004] | [0.18916943 0.69609378 0.92679215 0.77734382] | 1H NMR | 500 MHz | CDCl3 | 8.06 (t, J = 3.3 Hz, 1H), 7.60 (d, J = 6.7 Hz, 2H), 7.42 (m, 5H), 7.26 (m, 3H), 6.99-6.67 (m, 2H), 5.44 (d, J = 3.6 Hz, 2H), 3.95 (t, J = 4.6 Hz, 4H), 3.16 (t, J = 4.5 Hz, 4H) | null | [('t', ['3.3Hz'], '1H', 8.06, 8.06), ('d', ['6.7Hz'], '2H', 7.6, 7.6), ('m', [], '5H', 7.42, 7.42), ('m', [], '3H', 7.26, 7.26), ('m', [], '2H', 6.99, 6.67), ('d', ['3.6Hz'], '2H', 5.44, 5.44), ('t', ['4.6Hz'], '4H', 3.95, 3.95), ('t', ['4.5Hz'], '4H', 3.16, 3.16)] | 23 | 12 | 23 |
10.1002_anie.202300703 | c1ccc(C#Cc2c(N3CCOCC3)ccc3c2C(=Cc2ccccc2)CO3)cc1 | 21 | 21 | [0.07829129 0.69765626 0.21996125 0.76875004] | [0.18916943 0.69609378 0.92679215 0.77734382] | 13C NMR | 126 MHz | CDCl3 | 156.5, 146.9, 135.1, 134.6, 128.9, 126.5, 126.4, 126.1, 125.1, 124.7, 121.1, 118.6, 117.4, 109.3, 108.0, 98.7, 83.9, 72.6, 65.2, 50.4 | null | [(156.5, None, None), (146.9, None, None), (135.1, None, None), (134.6, None, None), (128.9, None, None), (126.5, None, None), (126.4, None, None), (126.1, None, None), (125.1, None, None), (124.7, None, None), (121.1, None, None), (118.6, None, None), (117.4, None, None), (109.3, None, None), (108.0, None, None), (98.... | 27 | 21 | 20 |
10.1002_anie.202300703 | c1(/C=C2\COc3ccc(N4CCOCC4)c(C#Cc4ccc(OC)cc4)c32)ccccc1 | 22 | 22 | [0.08063865 0.11289063 0.22148013 0.22382813] | [0.23584043 0.11015625 0.92182129 0.23593752] | 1H NMR | 500 MHz | CDCl3 | 8.06 (t, J = 3.0 Hz, 1H), 7.55 (dd, J = 8.9, 2.4 Hz, 2H), 7.46-7.38 (m, 2H), 7.32-7.21 (m, 3H), 6.95 (dd, J = 8.9, 2.4 Hz, 2H), 6.89 (d, J = 8.5 Hz, 1H), 6.83 (dd, J = 8.6, 2.2 Hz, 1H), 5.44 (d, J = 2.9 Hz, 2H), 3.95 (t, J = 3.9 Hz, 4H), 3.86 (s, 3H), 3.16 (t, J = 4.4 Hz, 4H) | null | [('t', ['3.0Hz'], '1H', 8.06, 8.06), ('dd', ['8.9Hz', '2.4Hz'], '2H', 7.55, 7.55), ('m', [], '2H', 7.46, 7.38), ('m', [], '3H', 7.32, 7.21), ('dd', ['8.9Hz', '2.4Hz'], '2H', 6.95, 6.95), ('d', ['8.5Hz'], '1H', 6.89, 6.89), ('dd', ['8.6Hz', '2.2Hz'], '1H', 6.83, 6.83), ('d', ['2.9Hz'], '2H', 5.44, 5.44), ('t', ['3.9Hz']... | 25 | 12 | 25 |
10.1002_anie.202300703 | c1(/C=C2\COc3ccc(N4CCOCC4)c(C#Cc4ccc(OC)cc4)c32)ccccc1 | 22 | 22 | [0.08063865 0.11289063 0.22148013 0.22382813] | [0.23584043 0.11015625 0.92182129 0.23593752] | 13C NMR | 126 MHz | CDCl3 | 160.0, 158.8, 148.9, 137.5, 137.0, 132.7, 128.8, 128.3, 127.2, 126.9, 120.7, 119.7, 115.5, 114.4, 112.0, 109.9, 101.3, 85.0, 74.9, 67.6, 55.4, 52.7 | null | [(160.0, None, None), (158.8, None, None), (148.9, None, None), (137.5, None, None), (137.0, None, None), (132.7, None, None), (128.8, None, None), (128.3, None, None), (127.2, None, None), (126.9, None, None), (120.7, None, None), (119.7, None, None), (115.5, None, None), (114.4, None, None), (112.0, None, None), (109... | 28 | 22 | 22 |
10.1002_anie.202300703 | CCCCCCNC(=O)c1ccc(OC)cc1 | 23 | 23 | [0.07684145 0.47460941 0.28996775 0.52226565] | [0.10494071 0.47304689 0.92126895 0.53320316] | 1H NMR | 500 MHz | CDCl3 | 7.72 (d, J = 8.3 Hz, 2H), 6.91 (d, J = 8.3 Hz, 2H), 6.07 (s, 1H), 3.84 (s, 3H), 3.42 (m, 2H), 1.59 (m, 2H), 1.50-1.21 (m, 6H), 0.89 (t, J = 6.3 Hz, 3H) | null | [('d', ['8.3Hz'], '2H', 7.72, 7.72), ('d', ['8.3Hz'], '2H', 6.91, 6.91), ('s', [], '1H', 6.07, 6.07), ('s', [], '3H', 3.84, 3.84), ('m', [], '2H', 3.42, 3.42), ('m', [], '2H', 1.59, 1.59), ('m', [], '6H', 1.5, 1.21), ('t', ['6.3Hz'], '3H', 0.89, 0.89)] | 21 | 10 | 21 |
10.1002_anie.202300703 | CCCCCCNC(=O)c1ccc(OC)cc1 | 23 | 23 | [0.07684145 0.47460941 0.28996775 0.52226565] | [0.10494071 0.47304689 0.92126895 0.53320316] | 13C NMR | 126 MHz | CDCl3 | 167.0, 162.0, 128.6, 127.2, 113.7, 55.4, 40.1, 31.5, 29.7, 26.7, 22.6, 14.1 | null | [(167.0, None, None), (162.0, None, None), (128.6, None, None), (127.2, None, None), (113.7, None, None), (55.4, None, None), (40.1, None, None), (31.5, None, None), (29.7, None, None), (26.7, None, None), (22.6, None, None), (14.1, None, None)] | 14 | 12 | 12 |
10.1002_anie.202300703 | c1(/C(=C2\COc3ccccc32)c2cc(OC)cc(OC)c2)ccccc1 | 23 | 23 | [0.07981017 0.65742192 0.19745423 0.74570318] | [0.07566777 0.65625 0.92126895 0.81093751] | 1H NMR | 500 MHz | CDCl3 | 7.34 (t, J = 7.7 Hz, 2H), 7.28-7.17 (m, 3H), 7.10 (t, J = 7.6 Hz, 1H), 6.83 (d, J = 8.0 Hz, 1H), 6.64 (t, J = 7.5 Hz, 1H), 6.55-6.29 (m, 4H), 5.28 (s, 2H), 3.76 (s, 6H) | null | [('t', ['7.7Hz'], '2H', 7.34, 7.34), ('m', [], '3H', 7.28, 7.17), ('t', ['7.6Hz'], '1H', 7.1, 7.1), ('d', ['8.0Hz'], '1H', 6.83, 6.83), ('t', ['7.5Hz'], '1H', 6.64, 6.64), ('m', [], '4H', 6.55, 6.29), ('s', [], '2H', 5.28, 5.28), ('s', [], '6H', 3.76, 3.76)] | 20 | 11 | 20 |
10.1002_anie.202300703 | c1(/C(=C2\COc3ccccc32)c2cc(OC)cc(OC)c2)ccccc1 | 23 | 23 | [0.07981017 0.65742192 0.19745423 0.74570318] | [0.07566777 0.65625 0.92126895 0.81093751] | 13C NMR | 126 MHz | CDCl3 | 164.0, 161.3, 143.1, 141.6, 133.9, 132.3, 129.9, 128.5, 127.9, 127.3, 125.6, 124.8, 120.4, 110.3, 107.1, 99.9, 75.3, 55.4 | null | [(164.0, None, None), (161.3, None, None), (143.1, None, None), (141.6, None, None), (133.9, None, None), (132.3, None, None), (129.9, None, None), (128.5, None, None), (127.9, None, None), (127.3, None, None), (125.6, None, None), (124.8, None, None), (120.4, None, None), (110.3, None, None), (107.1, None, None), (99.... | 23 | 18 | 18 |
10.1002_anie.202300703 | c1(/C([2H])=C2\COc3cccc(-c4ccccc4)c32)ccccc1 | 23 | 23 | [0.07808417 0.84218751 0.16597201 0.89531253] | [0.07622009 0.82031257 0.6428999 0.83437501] | 1H NMR | 500 MHz | CDCl3 | 7.69-7.39 (m, 5H), 7.31 (t, J = 7.5 Hz, 2H), 7.28-7.22 (m, 1H), 7.18 (t, J = 7.3 Hz, 1H), 6.92 (d, J = 7.8 Hz, 3H), 6.81 (d, J = 7.3 Hz, 1H), 5.40 (s, 2H) | null | [('m', [], '5H', 7.69, 7.39), ('t', ['7.5Hz'], '2H', 7.31, 7.31), ('m', [], '1H', 7.28, 7.22), ('t', ['7.3Hz'], '1H', 7.18, 7.18), ('d', ['7.8Hz'], '3H', 6.92, 6.92), ('d', ['7.3Hz'], '1H', 6.81, 6.81), ('s', [], '2H', 5.4, 5.4)] | 16 | 11 | 15 |
10.1002_anie.202300703 | c1(/C([2H])=C2\COc3cccc(-c4ccccc4)c32)ccccc1 | 23 | 23 | [0.07808417 0.84218751 0.16597201 0.89531253] | [0.07622009 0.82031257 0.6428999 0.83437501] | 13C NMR | 126 MHz | CDCl3 | 163.0, 140.0, 138.8, 137.1, 136.3, 129.7, 129.5, 128.9, 128.7, 128.6, 128.5, 128.1 | null | [(163.0, None, None), (140.0, None, None), (138.8, None, None), (137.1, None, None), (136.3, None, None), (129.7, None, None), (129.5, None, None), (128.9, None, None), (128.7, None, None), (128.6, None, None), (128.5, None, None), (128.1, None, None)] | 21 | 17 | 12 |
10.1021_ol302810u | S(=O)(=O)(C/C(=C(\C)C(=O)c1ccccc1)c1ccccc1)c1ccccc1 | 1 | 1 | [0.60810377 0.33671878 0.75391614 0.39531253] | [0.13973684 0.44609378 0.85609524 0.6039063 ] | 1H NMR | 400 MHz | CDCl3 | 2.29 (s, 3H), 4.43 (s, 2H), 6.77 (s, 1H), 7.09 (d, J = 8.0 Hz, 2H), 7.17-7.33 (m, 5H), 7.38 (d, J = 8.0 Hz, 2H), 7.43 (t, J = 7.6 Hz, 2H), 7.50-7.58 (m, 1H), 8.01 (d, J = 7.2 Hz, 2H) | null | [('s', [], '3H', 2.29, 2.29), ('s', [], '2H', 4.43, 4.43), ('s', [], '1H', 6.77, 6.77), ('d', ['8.0Hz'], '2H', 7.09, 7.09), ('m', [], '5H', 7.33, 7.17), ('d', ['8.0Hz'], '2H', 7.38, 7.38), ('t', ['7.6Hz'], '2H', 7.43, 7.43), ('m', [], '1H', 7.58, 7.5), ('d', ['7.2Hz'], '2H', 8.01, 8.01)] | 20 | 11 | 20 |
10.1021_ol302810u | COc1ccc(C(=O)C(C)Sc2ccccc2)cc1 | 3 | 3 | [0.67272519 0.69453129 0.85167668 0.75546881] | [0.24081131 0.58398441 0.35956 0.59882817] | 1H NMR | 400 MHz | CDCl3 | 1.53 (d, J = 6.8 Hz, 3H), 3.87 (s, 3H), 4.60 (q, J = 6.8 Hz, 1H), 6.92 (d, J = 8.8 Hz, 2H), 7.26-7.30 (m, 3H), 7.34-7.38 (m, 2H), 7.94 (d, J = 8.8 Hz, 2H) | null | [('d', ['6.8Hz'], '3H', 1.53, 1.53), ('s', [], '3H', 3.87, 3.87), ('q', ['6.8Hz'], '1H', 4.6, 4.6), ('d', ['8.8Hz'], '2H', 6.92, 6.92), ('m', [], '3H', 7.3, 7.26), ('m', [], '2H', 7.38, 7.34), ('d', ['8.8Hz'], '2H', 7.94, 7.94)] | 16 | 8 | 16 |
10.1021_ol302810u | CC(Sc1ccccc1)C(=O)c1ccc(Br)cc1 | 4 | 3 | [0.68045764 0.13222657 0.84173492 0.19277345] | [0.13973684 0.7832032 0.85940918 0.87031254] | 13C NMR | 100 MHz | CDCl3 | 17.2, 46.1, 55.5, 113.7, 128.4, 128.5, 128.9, 131.0, 132.2, 134.3, 163.5, 195.1 | null | [(17.2, None, None), (46.1, None, None), (55.5, None, None), (113.7, None, None), (128.4, None, None), (128.5, None, None), (128.9, None, None), (131.0, None, None), (132.2, None, None), (134.3, None, None), (163.5, None, None), (195.1, None, None)] | 15 | 11 | 12 |
10.1021_ol302810u | CC(Sc1ccccc1)C(=O)c1ccc(Br)cc1 | 4 | 3 | [0.68045764 0.13222657 0.84173492 0.19277345] | [0.13973684 0.7832032 0.85940918 0.87031254] | 1H NMR | 400 MHz | CDCl3 | 1.53 (d, J = 6.8 Hz, 3H), 4.54 (q, J = 6.8 Hz, 1H), 7.24-7.38 (m, 5H), 7.58 (d, J = 8.4 Hz, 2H), 7.80 (d, J = 8.4 Hz, 2H) | null | [('d', ['6.8Hz'], '3H', 1.53, 1.53), ('q', ['6.8Hz'], '1H', 4.54, 4.54), ('m', [], '5H', 7.38, 7.24), ('d', ['8.4Hz'], '2H', 7.58, 7.58), ('d', ['8.4Hz'], '2H', 7.8, 7.8)] | 13 | 7 | 13 |
10.1021_ol302810u | CC(Sc1ccccc1)C(=O)c1ccc(Br)cc1 | 4 | 3 | [0.68045764 0.13222657 0.84173492 0.19277345] | [0.13973684 0.7832032 0.85940918 0.87031254] | 13C NMR | 100 MHz | CDCl3 | 16.8, 46.1, 128.2, 128.8, 129.0, 130.2, 131.3, 131.8, 134.4, 134.7, 195.1 | null | [(16.8, None, None), (46.1, None, None), (128.2, None, None), (128.8, None, None), (129.0, None, None), (130.2, None, None), (131.3, None, None), (131.8, None, None), (134.4, None, None), (134.7, None, None), (195.1, None, None)] | 15 | 11 | 11 |
10.1021_ol302810u | CC(=O)C(C)Sc1ccccc1 | 4 | 4 | [0.74231741 0.34628908 0.82847927 0.39472657] | [0.14028915 0.33710938 0.86051381 0.47304689] | 1H NMR | 400 MHz | CDCl3 | 1.41 (d, J = 7.5 Hz, 3H), 2.28 (s, 3H), 3.76 (q, J = 7.5 Hz, 1H), 7.27-7.33 (m, 3H), 7.35-7.40 (m, 2H) | null | [('d', ['7.5Hz'], '3H', 1.41, 1.41), ('s', [], '3H', 2.28, 2.28), ('q', ['7.5Hz'], '1H', 3.76, 3.76), ('m', [], '3H', 7.33, 7.27), ('m', [], '2H', 7.4, 7.35)] | 12 | 6 | 12 |
10.1021_ol302810u | CC(=O)C(C)Sc1ccccc1 | 4 | 4 | [0.74231741 0.34628908 0.82847927 0.39472657] | [0.14028915 0.33710938 0.86051381 0.47304689] | 13C NMR | 100 MHz | CDCl3 | 16.1, 26.3, 52.1, 128.0, 129.1, 132.66, 132.70, 205.7 | null | [(16.1, None, None), (26.3, None, None), (52.1, None, None), (128.0, None, None), (129.1, None, None), (132.66, None, None), (132.7, None, None), (205.7, None, None)] | 10 | 8 | 8 |
10.1021_ol302810u | c1(C(=O)C(C)SCCCCCCCCCCCC)ccccc1 | 4 | 4 | [0.70807361 0.51093754 0.84946742 0.55937503] | [0.13973684 0.50468753 0.85664758 0.71093757] | 1H NMR | 400 MHz | CDCl3 | 0.88 (t, J = 7.2 Hz, 3H), 1.16-1.35 (m, 18H), 1.43-1.53 (m 2H), 1.56 (d, J = 6.8 Hz, 3H), 2.33-2.41 (m, 1H), 2.49-2.57 (m, 1H), 4.32 (q, J = 6.8 Hz, 1H), 7.46 (dd, J = 7.2, 7.2 Hz, 2H), 7.56 (td, J = 7.2, 1.2 Hz, 1H), 8.01 (d, J = 8.4 Hz, 2H) | null | [('t', ['7.2Hz'], '3H', 0.88, 0.88), ('m', [], '18H', 1.35, 1.16), ('m', [], '2H', 1.53, 1.43), ('d', ['6.8Hz'], '3H', 1.56, 1.56), ('m', [], '1H', 2.41, 2.33), ('m', [], '1H', 2.57, 2.49), ('q', ['6.8Hz'], '1H', 4.32, 4.32), ('dd', ['7.2Hz', '7.2Hz'], '2H', 7.46, 7.46), ('td', ['7.2Hz', '1.2Hz'], '1H', 7.56, 7.56), ('... | 34 | 17 | 34 |
10.1021_ol302810u | c1(C(=O)C(C)SCCCCCCCCCCCC)ccccc1 | 4 | 4 | [0.70807361 0.51093754 0.84946742 0.55937503] | [0.13973684 0.50468753 0.85664758 0.71093757] | 13C NMR | 100 MHz | CDCl3 | 14.1, 16.4, 22.7, 28.7, 28.9, 29.1, 29.2, 29.3, 29.4, 29.5, 29.6 (2C), 31.9, 41.5, 128.5, 128.6, 132.9, 135.7, 196.1 | null | [(14.1, None, None), (16.4, None, None), (22.7, None, None), (28.7, None, None), (28.9, None, None), (29.1, None, None), (29.2, None, None), (29.3, None, None), (29.4, None, None), (29.5, None, None), (29.6, None, None), (31.9, None, None), (41.5, None, None), (128.5, None, None), (128.6, None, None), (132.9, None, Non... | 21 | 19 | 18 |
10.1021_ol302810u | S(C/C(=C(/C)C(=O)c1ccccc1)c1ccccc1)c1ccccc1 | 4 | 4 | [0.72574783 0.74765631 0.84946742 0.80468757] | [0.13807988 0.74101565 0.89807149 0.87812504] | 1H NMR | 400 MHz | CDCl3 | 1.84 (s, 3H), 3.85 (s, 2H), 7.02-7.13 (m, 5H), 7.32-7.38 (m, 3H), 7.39-7.45 (m, 2H), 7.50 (dd, J = 7.6 Hz, 2H), 7.60 (t, J = 7.6 Hz, 1H), 7.97 (d, J = 7.2 Hz, 2H) | null | [('s', [], '3H', 1.84, 1.84), ('s', [], '2H', 3.85, 3.85), ('m', [], '5H', 7.13, 7.02), ('m', [], '3H', 7.38, 7.32), ('m', [], '2H', 7.45, 7.39), ('dd', ['7.6Hz'], '2H', 7.5, 7.5), ('t', ['7.6Hz'], '1H', 7.6, 7.6), ('d', ['7.2Hz'], '2H', 7.97, 7.97)] | 20 | 11 | 20 |
10.1021_ol302810u | S(C/C(=C(/C)C(=O)c1ccccc1)c1ccccc1)c1ccccc1 | 4 | 4 | [0.72574783 0.74765631 0.84946742 0.80468757] | [0.13807988 0.74101565 0.89807149 0.87812504] | 13C NMR | 100 MHz | CDCl3 | 18.5, 39.6, 126.2, 127.6, 128.3, 128.6 (2C), 128.7, 129.4, 130.1, 133.5, 135.8, 135.9, 136.2, 137.0, 139.0, 199.8 | null | [(18.5, None, None), (39.6, None, None), (126.2, None, None), (127.6, None, None), (128.3, None, None), (128.6, None, None), (128.7, None, None), (129.4, None, None), (130.1, None, None), (133.5, None, None), (135.8, None, None), (135.9, None, None), (136.2, None, None), (137.0, None, None), (139.0, None, None), (199.8... | 23 | 17 | 16 |
10.1021_ol302810u | S(C/C(=C(/C)C(=O)c1ccc(OC)cc1)c1ccccc1)c1ccccc1 | 5 | 5 | [0.65284167 0.20390626 0.84946742 0.2730469 ] | [0.14028915 0.12519532 0.85664758 0.16445314] | 1H NMR | 400 MHz | CDCl3 | 1.84 (s, 3H), 3.84 (s, 2H), 3.89 (s, 3H), 6.96 (d, J = 8.8 Hz, 2H), 7.00-7.12 (m, 5H), 7.28-7.35 (m, 3H), 7.40 (dd, J = 8.4, 8.4 Hz, 2H), 7.96 (d, J = 8.8 Hz, 2H) | null | [('s', [], '3H', 1.84, 1.84), ('s', [], '2H', 3.84, 3.84), ('s', [], '3H', 3.89, 3.89), ('d', ['8.8Hz'], '2H', 6.96, 6.96), ('m', [], '5H', 7.12, 7.0), ('m', [], '3H', 7.35, 7.28), ('dd', ['8.4Hz', '8.4Hz'], '2H', 7.4, 7.4), ('d', ['8.8Hz'], '2H', 7.96, 7.96)] | 22 | 11 | 22 |
10.1021_ol302810u | S(C/C(=C(/C)C(=O)c1ccc(OC)cc1)c1ccccc1)c1ccccc1 | 5 | 5 | [0.65284167 0.20390626 0.84946742 0.2730469 ] | [0.14028915 0.12519532 0.85664758 0.16445314] | 13C NMR | 100 MHz | CDCl3 | 18.5, 39.6, 55.5, 114.0, 126.0, 127.5, 128.3, 128.5, 128.6 (2C), 129.8, 131.8, 135.8, 136.1, 136.4, 139.0, 163.9, 198.5 | null | [(18.5, None, None), (39.6, None, None), (55.5, None, None), (114.0, None, None), (126.0, None, None), (127.5, None, None), (128.3, None, None), (128.5, None, None), (128.6, None, None), (129.8, None, None), (131.8, None, None), (135.8, None, None), (136.1, None, None), (136.4, None, None), (139.0, None, None), (163.9,... | 24 | 18 | 17 |
10.1021_ol302810u | C(Sc1ccccc1)/C(=C(\C)C(=O)c1ccc(Br)cc1)c1ccccc1 | 5 | 5 | [0.66333572 0.44140629 0.84560114 0.51015626] | [0.13918451 0.43515627 0.85609524 0.63828131] | 1H NMR | 400 MHz | CDCl3 | 1.81 (s, 3H), 3.83 (s, 2H), 7.00-7.15 (m, 5H), 7.30-7.38 (m, 3H), 7.42 (dd, J = 7.2, 7.2, 2H), 7.11 (d, J = 8.4 Hz, 2H), 7.79 (d, J = 8.4 Hz, 2H) | null | [('s', [], '3H', 1.81, 1.81), ('s', [], '2H', 3.83, 3.83), ('m', [], '5H', 7.15, 7.0), ('m', [], '3H', 7.38, 7.3), ('dd', "['7.2Hz', '7.2Hz']", '2H', 7.42, 7.42), ('d', ['8.4Hz'], '2H', 7.11, 7.11), ('d', ['8.4Hz'], '2H', 7.79, 7.79)] | 19 | 10 | 19 |
10.1021_ol302810u | C(Sc1ccccc1)/C(=C(\C)C(=O)c1ccc(Br)cc1)c1ccccc1 | 5 | 5 | [0.66333572 0.44140629 0.84560114 0.51015626] | [0.13918451 0.43515627 0.85609524 0.63828131] | 13C NMR | 100 MHz | CDCl3 | 18.4, 39.6, 126.4, 127.7, 128.4, 128.5, 128.6, 128.8, 130.2, 130.9, 132.0, 134.6, 135.2, 136.0, 137.7, 138.9, 198.7 | null | [(18.4, None, None), (39.6, None, None), (126.4, None, None), (127.7, None, None), (128.4, None, None), (128.5, None, None), (128.6, None, None), (128.8, None, None), (130.2, None, None), (130.9, None, None), (132.0, None, None), (134.6, None, None), (135.2, None, None), (136.0, None, None), (137.7, None, None), (138.9... | 23 | 17 | 17 |
10.1021_ol302810u | S(C/C(=C(/C)C(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1)c1ccccc1 | 7 | 7 | [0.66775428 0.39140628 0.84891508 0.46250002] | [0.13918451 0.6484375 0.86051381 0.82968756] | 1H NMR | 400 MHz | CDCl3 | 1.81 (s, 3H), 3.80 (s, 2H), 7.02-7.14 (m, 5H), 7.19 (d, J = 8.0 Hz, 2H), 7.46-7.56 (m, 4H), 7.60 (t, J = 7.2 Hz, 1H), 7.93 (d, J = 7.6 Hz, 2H) | null | [('s', [], '3H', 1.81, 1.81), ('s', [], '2H', 3.8, 3.8), ('m', [], '5H', 7.14, 7.02), ('d', ['8.0Hz'], '2H', 7.19, 7.19), ('m', [], '4H', 7.56, 7.46), ('t', ['7.2Hz'], '1H', 7.6, 7.6), ('d', ['7.6Hz'], '2H', 7.93, 7.93)] | 19 | 10 | 19 |
10.1021_ol302810u | S(C/C(=C(/C)C(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1)c1ccccc1 | 7 | 7 | [0.66775428 0.39140628 0.84891508 0.46250002] | [0.13918451 0.6484375 0.86051381 0.82968756] | 13C NMR | 100 MHz | CDCl3 | 18.5, 39.4, 121.6, 126.4, 128.6, 128.8, 129.4, 130.2, 130.4, 131.5, 133.6, 135.6, 135.8, 135.9, 136.3, 137.9, 199.4 | null | [(18.5, None, None), (39.4, None, None), (121.6, None, None), (126.4, None, None), (128.6, None, None), (128.8, None, None), (129.4, None, None), (130.2, None, None), (130.4, None, None), (131.5, None, None), (133.6, None, None), (135.6, None, None), (135.8, None, None), (135.9, None, None), (136.3, None, None), (137.9... | 24 | 18 | 17 |
10.1021_ol302810u | S(C/C(=C(/C)C(=O)c1ccccc1)c1cccc(OC)c1)c1ccccc1 | 8 | 8 | [0.69923648 0.13496094 0.84725811 0.2203125 ] | [0.13918451 0.38691407 0.85719987 0.61484381] | 1H NMR | 400 MHz | CDCl3 | 1.74 (s, 3H), 3.83 (s, 2H), 3.87 (s, 3H), 6.93 (d, J = 8.4 Hz, 1H), 6.99 (td, J = 7.2, 1.2 Hz, 1H), 7.02-7.12 (m, 5H), 7.19 (dd, J = 7.2, 1.2 Hz, 1H), 7.32 (td, J = 8.4, 1.2 Hz, 1H), 7.49 (dd, J = 8.0 Hz, 2H), 7.60 (t, J = 7.2 Hz, 1H), 8.06 (d, J = 8.4 Hz, 2H) | null | [('s', [], '3H', 1.74, 1.74), ('s', [], '2H', 3.83, 3.83), ('s', [], '3H', 3.87, 3.87), ('d', ['8.4Hz'], '1H', 6.93, 6.93), ('td', ['7.2Hz', '1.2Hz'], '1H', 6.99, 6.99), ('m', [], '5H', 7.12, 7.02), ('dd', ['7.2Hz', '1.2Hz'], '1H', 7.19, 7.19), ('td', ['8.4Hz', '1.2Hz'], '1H', 7.32, 7.32), ('dd', ['8.0Hz'], '2H', 7.49,... | 22 | 13 | 22 |
10.1021_ol302810u | S(C/C(=C(/C)C(=O)c1ccccc1)c1cccc(OC)c1)c1ccccc1 | 8 | 8 | [0.69923648 0.13496094 0.84725811 0.2203125 ] | [0.13918451 0.38691407 0.85719987 0.61484381] | 13C NMR | 100 MHz | CDCl3 | 18.4, 38.6, 55.4, 110.7, 120.4, 125.8, 127.4, 128.4, 128.7 (2C), 129.0, 129.6, 130.6, 133.4, 133.9, 136.0, 136.4, 136.7, 156.5, 200.1 | null | [(18.4, None, None), (38.6, None, None), (55.4, None, None), (110.7, None, None), (120.4, None, None), (125.8, None, None), (127.4, None, None), (128.4, None, None), (128.7, None, None), (129.0, None, None), (129.6, None, None), (130.6, None, None), (133.4, None, None), (133.9, None, None), (136.0, None, None), (136.4,... | 24 | 20 | 19 |
10.1021_ol302810u | S(C/C(=C(/C)C(=O)c1ccccc1)c1cccs1)c1ccccc1 | 8 | 8 | [0.70475968 0.62421879 0.83952566 0.68515631] | [0.13918451 0.64921878 0.85940918 0.82968756] | 1H NMR | 400 MHz | CDCl3 | 2.07 (s, 3H), 3.85 (s, 2H), 7.05-7.17 (m, 7H), 7.38 (d, J = 5.2 Hz, 1H), 7.48 (dd, J = 7.7, 7.7 Hz, 2H), 7.59 (t, J = 7.2 Hz, 1H), 7.90 (d, J = 8.4 Hz, 2H) | null | [('s', [], '3H', 2.07, 2.07), ('s', [], '2H', 3.85, 3.85), ('m', [], '7H', 7.17, 7.05), ('d', ['5.2Hz'], '1H', 7.38, 7.38), ('dd', ['7.7Hz', '7.7Hz'], '2H', 7.48, 7.48), ('t', ['7.2Hz'], '1H', 7.59, 7.59), ('d', ['8.4Hz'], '2H', 7.9, 7.9)] | 18 | 11 | 18 |
10.1021_ol302810u | S(C/C(=C(/C)C(=O)c1ccccc1)c1cccs1)c1ccccc1 | 8 | 8 | [0.70475968 0.62421879 0.83952566 0.68515631] | [0.13918451 0.64921878 0.85940918 0.82968756] | 13C NMR | 100 MHz | CDCl3 | 19.2, 40.3, 125.9, 126.5, 126.8, 127.8, 128.7, 128.8, 129.5, 129.9, 130.4, 133.6, 135.6, 136.1, 137.6, 140.2, 199.3 | null | [(19.2, None, None), (40.3, None, None), (125.9, None, None), (126.5, None, None), (126.8, None, None), (127.8, None, None), (128.7, None, None), (128.8, None, None), (129.5, None, None), (129.9, None, None), (130.4, None, None), (133.6, None, None), (135.6, None, None), (136.1, None, None), (137.6, None, None), (140.2... | 21 | 17 | 17 |
10.1021_ol302810u | S(C/C(C1=CCCCC1)=C(/C)C(=O)c1ccccc1)c1ccccc1 | 9 | 9 | [0.70807361 0.12226563 0.84725811 0.18632814] | [0.13807988 0.12500001 0.85719987 0.33007812] | 1H NMR | 400 MHz | CDCl3 | 1.56-1.73 (m, 4H), 1.92 (s, 3H), 2.09-2.16 (m, 4H), 3.59 (s, 2H), 5.66-5.70 (m, 1H), 7.05-7.18 (m, 5H), 7.45 (dd, J = 7.4, 7.4 Hz, 2H), 7.56 (t, J = 7.2 Hz, 1H), 7.88 (d, J = 7.6 Hz, 2H) | null | [('m', [], '4H', 1.73, 1.56), ('s', [], '3H', 1.92, 1.92), ('m', [], '4H', 2.16, 2.09), ('s', [], '2H', 3.59, 3.59), ('m', [], '1H', 5.7, 5.66), ('m', [], '5H', 7.18, 7.05), ('dd', ['7.4Hz', '7.4Hz'], '2H', 7.45, 7.45), ('t', ['7.2Hz'], '1H', 7.56, 7.56), ('d', ['7.6Hz'], '2H', 7.88, 7.88)] | 24 | 13 | 24 |
10.1021_ol302810u | S(C/C(C1=CCCCC1)=C(/C)C(=O)c1ccccc1)c1ccccc1 | 9 | 9 | [0.70807361 0.12226563 0.84725811 0.18632814] | [0.13807988 0.12500001 0.85719987 0.33007812] | 13C NMR | 100 MHz | CDCl3 | 18.1, 21.9, 22.6, 25.1, 27.9, 37.1, 126.0, 127.5, 128.5, 128.6, 129.4, 129.7, 133.26, 133.30, 135.3, 136.1, 136.8, 139.3, 200.4 | null | [(18.1, None, None), (21.9, None, None), (22.6, None, None), (25.1, None, None), (27.9, None, None), (37.1, None, None), (126.0, None, None), (127.5, None, None), (128.5, None, None), (128.6, None, None), (129.4, None, None), (129.7, None, None), (133.26, None, None), (133.3, None, None), (135.3, None, None), (136.1, N... | 23 | 19 | 19 |
10.1021_ol302810u | c1(C(=O)C(CCCCC#C)Sc2ccccc2)ccccc1 | 9 | 10 | [0.68708546 0.60234378 0.84946742 0.65859376] | [0.13918451 0.12402345 0.85719987 0.30703126] | 1H NMR | 400 MHz | CDCl3 | 1.65-1.80 (m, 4H), 2.20-2.28 (m, 2H), 2.30-2.38 (m, 2H), 3.50 (s, 2H), 7.10-7.22 (m, 5H), 7.42 (dd, J = 8.4, 8.4 Hz, 2H), 7.54 (t, J = 7.6 Hz, 1H), 7.79 (d, J = 8.4 Hz, 2H) | null | [('m', [], '4H', 1.8, 1.65), ('m', [], '2H', 2.28, 2.2), ('m', [], '2H', 2.38, 2.3), ('s', [], '2H', 3.5, 3.5), ('m', [], '5H', 7.22, 7.1), ('dd', ['8.4Hz', '8.4Hz'], '2H', 7.42, 7.42), ('t', ['7.6Hz'], '1H', 7.54, 7.54), ('d', ['8.4Hz'], '2H', 7.79, 7.79)] | 20 | 12 | 20 |
10.1002_anie.201710943 | C(Cc1c(C)c2ccccc2n1C(OC(C)(C)C)=O)(OC)=O | 0 | 0 | [0.54494486 0.41328126 0.71884195 0.49296878] | [0.11475184 0.54921877 0.86999083 0.8664063 ] | 1H NMR | 300 MHz | CDCl3 | 8.19 (d, J = 8.0 Hz, 1H), 7.53 (d, J = 7.6 Hz, 1H), 7.41-7.27 (m, 2H), 4.11 (s, 2H), 3.77 (s, 3H), 2.28 (s, 3H), 1.73 (s, 9H) | null | [('d', ['8.0Hz'], '1H', 8.19, 8.19), ('d', ['7.6Hz'], '1H', 7.53, 7.53), ('m', [], '2H', 7.41, 7.27), ('s', [], '2H', 4.11, 4.11), ('s', [], '3H', 3.77, 3.77), ('s', [], '3H', 2.28, 2.28), ('s', [], '9H', 1.73, 1.73)] | 21 | 8 | 21 |
10.1002_anie.201710943 | C(Cc1c(C)c2ccccc2n1C(OC(C)(C)C)=O)(OC)=O | 0 | 0 | [0.54494486 0.41328126 0.71884195 0.49296878] | [0.11475184 0.54921877 0.86999083 0.8664063 ] | 13C NMR | 75 MHz | CDCl3 | 170.8, 150.6, 135.7, 130.2, 128.6, 124.1, 122.4, 118.4, 116.4, 115.5, 83.8, 51.9, 32.9, 28.1, 8.6 | null | [(170.8, None, None), (150.6, None, None), (135.7, None, None), (130.2, None, None), (128.6, None, None), (124.1, None, None), (122.4, None, None), (118.4, None, None), (116.4, None, None), (115.5, None, None), (83.8, None, None), (51.9, None, None), (32.9, None, None), (28.1, None, None), (8.6, None, None)] | 17 | 15 | 15 |
10.1039_d3gc02345a | CCN(c1ccccc1)C(=O)CCc1ccccc1 | 1 | 1 | [0.15078323 0.58437501 0.31813604 0.64218756] | [0.14898819 0.67734381 0.45511128 0.69218753] | 1H NMR | 300 MHz | CDCl3 | 7.45-7.29 (m, 3H), 7.26-7.11 (m, 3H), 7.08-7.03 (m, 2H), 7.02-6.85 (m, 2H), 3.73 (q, J = 7.1 Hz, 2H), 2.90 (t, J = 7.8 Hz, 2H), 2.35-2.18 (m, 2H), 1.08 (td, J = 7.1, 0.6 Hz, 3H) | null | [('m', [], '3H', 7.45, 7.29), ('m', [], '3H', 7.26, 7.11), ('m', [], '2H', 7.08, 7.03), ('m', [], '2H', 7.02, 6.85), ('q', ['7.1Hz'], '2H', 3.73, 3.73), ('t', ['7.8Hz'], '2H', 2.9, 2.9), ('m', [], '2H', 2.35, 2.18), ('td', ['7.1Hz', '0.6Hz'], '3H', 1.08, 1.08)] | 19 | 10 | 19 |
10.1039_d3gc02345a | CCN(C(CCC1C=CC(C)=CC=1)=O)C1C=CC=CC=1 | 1 | 2 | [0.15257827 0.81562504 0.35348449 0.87500007] | [0.14912627 0.09345704 0.45455894 0.10810548] | 1H NMR | 300 MHz | CDCl3 | 7.49-7.26 (m, 3H), 7.11-6.74 (m, 6H), 3.75 (q, J = 7.1 Hz, 2H), 3.08-2.72 (m, 2H), 2.46-2.18 (m, 5H), 1.10 (t, J = 7.1 Hz, 3H) | null | [('m', [], '3H', 7.49, 7.26), ('m', [], '6H', 7.11, 6.74), ('q', ['7.1Hz'], '2H', 3.75, 3.75), ('m', [], '2H', 3.08, 2.72), ('m', [], '5H', 2.46, 2.18), ('t', ['7.1Hz'], '3H', 1.1, 1.1)] | 21 | 10 | 21 |
10.1039_d3gc02345a | CCN(C(CCC1C=CC(C)=CC=1)=O)C1C=CC=CC=1 | 1 | 2 | [0.15257827 0.81562504 0.35348449 0.87500007] | [0.14912627 0.09345704 0.45455894 0.10810548] | 13C NMR | 75 MHz | CDCl3 | 171.4, 142.1, 138.0, 135.2, 129.4, 128.8, 128.2, 128.1, 127.6, 43.8, 36.3, 31.1, 20.8, 12.9 | null | [(171.4, None, None), (142.1, None, None), (138.0, None, None), (135.2, None, None), (129.4, None, None), (128.8, None, None), (128.2, None, None), (128.1, None, None), (127.6, None, None), (43.8, None, None), (36.3, None, None), (31.1, None, None), (20.8, None, None), (12.9, None, None)] | 18 | 14 | 14 |
10.1039_d3gc02345a | CCN(c1ccccc1)C(CCc1ccc(C(C)(C)C)cc1)=O | 2 | 2 | [0.15064514 0.28398439 0.36066463 0.34453128] | [0.14967859 0.38085941 0.45455894 0.39570313] | 1H NMR | 300 MHz | CDCl3 | 7.42-7.30 (m, 3H), 7.30-7.22 (m, 2H), 7.05-6.82 (m, 4H), 3.74 (q, J = 7.1 Hz, 2H), 2.88 (dd, J = 9.1, 6.7 Hz, 2H), 2.38-2.17 (m, 2H), 1.29 (s, 9H), 1.10 (t, J = 7.1 Hz, 3H) | null | [('m', [], '3H', 7.42, 7.3), ('m', [], '2H', 7.3, 7.22), ('m', [], '4H', 7.05, 6.82), ('q', ['7.1Hz'], '2H', 3.74, 3.74), ('dd', ['9.1Hz', '6.7Hz'], '2H', 2.88, 2.88), ('m', [], '2H', 2.38, 2.17), ('s', [], '9H', 1.29, 1.29), ('t', ['7.1Hz'], '3H', 1.1, 1.1)] | 27 | 10 | 27 |
10.1039_d3gc02345a | CCN(c1ccccc1)C(CCc1ccc(C(C)(C)C)cc1)=O | 2 | 2 | [0.15064514 0.28398439 0.36066463 0.34453128] | [0.14967859 0.38085941 0.45455894 0.39570313] | 13C NMR | 75 MHz | CDCl3 | 171.5, 148.6, 142.1, 138.0, 129.3, 128.2, 127.9, 127.6, 124.9, 43.8, 36.1, 34.1, 31.1, 31.0, 12.8 | null | [(171.5, None, None), (148.6, None, None), (142.1, None, None), (138.0, None, None), (129.3, None, None), (128.2, None, None), (127.9, None, None), (127.6, None, None), (124.9, None, None), (43.8, None, None), (36.1, None, None), (34.1, None, None), (31.1, None, None), (31.0, None, None), (12.8, None, None)] | 21 | 15 | 15 |
10.1039_d3gc02345a | CCN(C(CCC1C=CC(OC)=CC=1)=O)C1C=CC=CC=1 | 2 | 2 | [0.15216403 0.60468754 0.36315008 0.6640625 ] | [0.14926434 0.69609378 0.45511128 0.71015629] | 1H NMR | 300 MHz | CDCl3 | 7.45-7.28 (m, 3H), 7.07-6.87 (m, 4H), 6.88-6.67 (m, 2H), 3.74 (d, J = 13.0 Hz, 5H), 2.84 (t, J = 7.8 Hz, 2H), 2.52-2.04 (m, 2H), 1.14-0.86 (m, 3H) | null | [('m', [], '3H', 7.45, 7.28), ('m', [], '4H', 7.07, 6.87), ('m', [], '2H', 6.88, 6.67), ('d', ['13.0Hz'], '5H', 3.74, 3.74), ('t', ['7.8Hz'], '2H', 2.84, 2.84), ('m', [], '2H', 2.52, 2.04), ('m', [], '3H', 1.14, 0.86)] | 21 | 10 | 21 |
10.1039_d3gc02345a | CCN(C(CCC1C=CC(OC)=CC=1)=O)C1C=CC=CC=1 | 2 | 2 | [0.15216403 0.60468754 0.36315008 0.6640625 ] | [0.14926434 0.69609378 0.45511128 0.71015629] | 13C NMR | 75 MHz | CDCl3 | 171.4, 157.7, 142.0, 133.1, 129.4, 129.2, 128.2, 127.6, 113.4, 55.0, 43.8, 36.3, 30.7, 12.8 | null | [(171.4, None, None), (157.7, None, None), (142.0, None, None), (133.1, None, None), (129.4, None, None), (129.2, None, None), (128.2, None, None), (127.6, None, None), (113.4, None, None), (55.0, None, None), (43.8, None, None), (36.3, None, None), (30.7, None, None), (12.8, None, None)] | 18 | 14 | 14 |
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