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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_c5cc07511d | Cc1ccc(Sc2cc3ccccc3cn2)cc1 | 32 | 32 | [0.40374556 0.55312501 0.59374349 0.59453128] | [0.10273143 0.609375 0.8953099 0.76250003] | 13C NMR | 100 MHz | CDCl3 | 21.3, 116.9, 125.6, 126.4, 127.6, 128.2, 130.5, 130.7, 134.6, 136.8, 139.1, 152.4, 155.0 | null | [(21.3, None, None), (116.9, None, None), (125.6, None, None), (126.4, None, None), (127.6, None, None), (128.2, None, None), (130.5, None, None), (130.7, None, None), (134.6, None, None), (136.8, None, None), (139.1, None, None), (152.4, None, None), (155.0, None, None)] | 16 | 14 | 13 |
10.1039_c5cc07511d | Brc1ccc(Sc2cc3ccccc3cn2)cc1 | 33 | 33 | [0.39601308 0.55234377 0.59926669 0.59765629] | [0.10273143 0.60976564 0.89586224 0.76367195] | 1H NMR | 400 MHz | CDCl3 | 7.38 (s, 1H), 7.44 (d, J = 8.4 Hz, 2H), 7.52-7.57 (m, 3H), 7.61-7.67 (m, 2H), 7.92 (d, J = 8.0 Hz, 1H), 9.13 (s, 1H) | null | [('s', [], '1H', 7.38, 7.38), ('d', ['8.4Hz'], '2H', 7.44, 7.44), ('m', [], '3H', 7.57, 7.52), ('m', [], '2H', 7.67, 7.61), ('d', ['8.0Hz'], '1H', 7.92, 7.92), ('s', [], '1H', 9.13, 9.13)] | 10 | 8 | 10 |
10.1039_c5cc07511d | Brc1ccc(Sc2cc3ccccc3cn2)cc1 | 33 | 33 | [0.39601308 0.55234377 0.59926669 0.59765629] | [0.10273143 0.60976564 0.89586224 0.76367195] | 13C NMR | 100 MHz | CDCl3 | 118.8, 122.8, 125.7, 126.8, 127.0, 127.6, 131.0, 131.9, 132.6, 135.1, 136.7, 152.6, 152.8 | null | [(118.8, None, None), (122.8, None, None), (125.7, None, None), (126.8, None, None), (127.0, None, None), (127.6, None, None), (131.0, None, None), (131.9, None, None), (132.6, None, None), (135.1, None, None), (136.7, None, None), (152.6, None, None), (152.8, None, None)] | 15 | 13 | 13 |
10.1039_c5cc07511d | c1ccc2cc(Sc3ccc4ccccc4c3)ncc2c1 | 34 | 34 | [0.39269917 0.62734376 0.6036852 0.66796882] | [0.10328375 0.68437503 0.89641458 0.83750006] | 1H NMR | 400 MHz | CDCl3 | 7.32 (s, 1H), 7.50-7.63 (m, 6H), 7.82-7.92 (m, 4H), 8.15 (s, 1H), 9.14 (s, 1H) | null | [('s', [], '1H', 7.32, 7.32), ('m', [], '6H', 7.63, 7.5), ('m', [], '4H', 7.92, 7.82), ('s', [], '1H', 8.15, 8.15), ('s', [], '1H', 9.14, 9.14)] | 13 | 13 | 13 |
10.1039_c5cc07511d | c1ccc2cc(Sc3ccc4ccccc4c3)ncc2c1 | 34 | 34 | [0.39269917 0.62734376 0.6036852 0.66796882] | [0.10328375 0.68437503 0.89641458 0.83750006] | 13C NMR | 100 MHz | CDCl3 | 118.0, 125.7, 126.6, 126.7, 126.9, 127.59, 127.62, 127.78, 127.83, 129.3, 130.8, 133.0, 133.5, 133.9, 136.8, 137.5, 152.6, 154.0 | null | [(118.0, None, None), (125.7, None, None), (126.6, None, None), (126.7, None, None), (126.9, None, None), (127.59, None, None), (127.62, None, None), (127.78, None, None), (127.83, None, None), (129.3, None, None), (130.8, None, None), (133.0, None, None), (133.5, None, None), (133.9, None, None), (136.8, None, None), ... | 19 | 19 | 18 |
10.1039_c5cc07511d | Cc1ccoc1Sc1cc2ccccc2cn1 | 35 | 35 | [0.41423964 0.58515629 0.58104013 0.63671875] | [0.10217911 0.64765629 0.89586224 0.80078132] | 1H NMR | 400 MHz | CDCl3 | 2.41 (s, 3H), 6.50 (d, J = 1.6 Hz, 1H), 7.12 (s, 1H), 7.46-7.51 (m, 2H), 7.56-7.63 (m, 2H), 7.89 (d, J = 8.0 Hz, 1H), 9.09 (s, 1H) | null | [('s', [], '3H', 2.41, 2.41), ('d', ['1.6Hz'], '1H', 6.5, 6.5), ('s', [], '1H', 7.12, 7.12), ('m', [], '2H', 7.51, 7.46), ('m', [], '2H', 7.63, 7.56), ('d', ['8.0Hz'], '1H', 7.89, 7.89), ('s', [], '1H', 9.09, 9.09)] | 11 | 9 | 11 |
10.1039_c5cc07511d | Cc1ccoc1Sc1cc2ccccc2cn1 | 35 | 35 | [0.41423964 0.58515629 0.58104013 0.63671875] | [0.10217911 0.64765629 0.89586224 0.80078132] | 13C NMR | 100 MHz | CDCl3 | 11.9, 106.8, 114.7, 115.5, 125.5, 126.25, 126.34, 127.7, 130.8, 136.9, 141.6, 152.3, 154.8, 157.4 | null | [(11.9, None, None), (106.8, None, None), (114.7, None, None), (115.5, None, None), (125.5, None, None), (126.25, None, None), (126.34, None, None), (127.7, None, None), (130.8, None, None), (136.9, None, None), (141.6, None, None), (152.3, None, None), (154.8, None, None), (157.4, None, None)] | 14 | 14 | 14 |
10.1039_c5cc07511d | S(c1cc2ccsc2cn1)CC | 36 | 36 | [0.43688473 0.59140627 0.56060432 0.63203129] | [0.10273143 0.64648438 0.89475756 0.7988282 ] | 1H NMR | 400 MHz | CDCl3 | 1.39 (t, J = 7.2 Hz, 3H), 3.21 (q, J = 7.2 Hz, 2H), 7.24 (d, J = 5.2 Hz, 1H), 7.62 (s, 1H), 7.68 (d, J = 5.2 Hz, 1H), 9.00 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.39, 1.39), ('q', ['7.2Hz'], '2H', 3.21, 3.21), ('d', ['5.2Hz'], '1H', 7.24, 7.24), ('s', [], '1H', 7.62, 7.62), ('d', ['5.2Hz'], '1H', 7.68, 7.68), ('s', [], '1H', 9.0, 9.0)] | 9 | 6 | 9 |
10.1039_c5cc07511d | S(c1cc2ccsc2cn1)CC | 36 | 36 | [0.43688473 0.59140627 0.56060432 0.63203129] | [0.10273143 0.64648438 0.89475756 0.7988282 ] | 13C NMR | 100 MHz | CDCl3 | 14.7, 25.6, 116.0, 122.2, 132.9, 133.1, 144.2, 145.8, 152.4 | null | [(14.7, None, None), (25.6, None, None), (116.0, None, None), (122.2, None, None), (132.9, None, None), (133.1, None, None), (144.2, None, None), (145.8, None, None), (152.4, None, None)] | 9 | 9 | 9 |
10.1039_c5cc07511d | S(C1=Cc2ccccc2C(c2ccccc2)N1S(c1ccc(C)cc1)(=O)=O)C | 37 | 37 | [0.42970459 0.24804689 0.56447055 0.30976563] | [0.10273143 0.32265626 0.89696692 0.50390629] | 1H NMR | 400 MHz | CDCl3 | 2.10 (s, 3H), 2.24 (s, 3H), 6.23 (s, 1H), 6.55 (s, 1H), 6.75 (d, J = 7.2 Hz, 1H), 6.91 (d, J = 8.0 Hz, 2H), 7.08-7.24 (m, 8H), 7.40 (d, J = 8.0 Hz, 2H) | null | [('s', [], '3H', 2.1, 2.1), ('s', [], '3H', 2.24, 2.24), ('s', [], '1H', 6.23, 6.23), ('s', [], '1H', 6.55, 6.55), ('d', ['7.2Hz'], '1H', 6.75, 6.75), ('d', ['8.0Hz'], '2H', 6.91, 6.91), ('m', [], '8H', 7.24, 7.08), ('d', ['8.0Hz'], '2H', 7.4, 7.4)] | 21 | 13 | 21 |
10.1039_c5cc07511d | S(C1=Cc2ccccc2C(c2ccccc2)N1S(c1ccc(C)cc1)(=O)=O)C | 37 | 37 | [0.42970459 0.24804689 0.56447055 0.30976563] | [0.10273143 0.32265626 0.89696692 0.50390629] | 13C NMR | 100 MHz | CDCl3 | 15.7, 21.4, 62.0, 119.9, 124.2, 126.9, 127.4, 127.6, 127.7, 127.78, 127.82, 128.0, 128.4, 130.5, 130.9, 133.8, 135.2, 138.6, 143.4 | null | [(15.7, None, None), (21.4, None, None), (62.0, None, None), (119.9, None, None), (124.2, None, None), (126.9, None, None), (127.4, None, None), (127.6, None, None), (127.7, None, None), (127.78, None, None), (127.82, None, None), (128.0, None, None), (128.4, None, None), (130.5, None, None), (130.9, None, None), (133.... | 23 | 19 | 19 |
10.1039_c5cc07511d | c1(N(C)C(C)c2ccccc2C#C)ccccc1 | 39 | 39 | [0.44793112 0.11152344 0.54845325 0.18613282] | [0.10217911 0.20234376 0.89475756 0.38281254] | 13C NMR | 100 MHz | CDCl3 | 14.4, 18.5, 40.5, 55.0, 81.7, 82.4, 113.5, 116.3, 121.4, 125.6, 126.6, 128.9, 129.0, 133.2, 147.3, 148.2 | null | [(14.4, None, None), (18.5, None, None), (40.5, None, None), (55.0, None, None), (81.7, None, None), (82.4, None, None), (113.5, None, None), (116.3, None, None), (121.4, None, None), (125.6, None, None), (126.6, None, None), (128.9, None, None), (129.0, None, None), (133.2, None, None), (147.3, None, None), (148.2, No... | 17 | 15 | 16 |
10.1039_c5cc07511d | C#Cc1cc(C)ccc1C(C)N(C)c1ccccc1 | 40 | 40 | [0.43743707 0.08344727 0.55784273 0.15800782] | [0.10217911 0.17500001 0.8953099 0.35507815] | 13C NMR | 100 MHz | CDCl3 | 17.5, 20.7, 32.3, 55.3, 81.8, 82.0, 112.8, 116.3, 121.1, 125.8, 128.9, 129.8, 133.9, 136.3, 144.0, 149.8 | null | [(17.5, None, None), (20.7, None, None), (32.3, None, None), (55.3, None, None), (81.8, None, None), (82.0, None, None), (112.8, None, None), (116.3, None, None), (121.1, None, None), (125.8, None, None), (128.9, None, None), (129.8, None, None), (133.9, None, None), (136.3, None, None), (144.0, None, None), (149.8, No... | 18 | 16 | 16 |
10.1039_c5cc07511d | C#Cc1ccc(Br)cc1C(C)N(C)c1ccccc1 | 41 | 41 | [0.43136153 0.0834961 0.56391821 0.15771484] | [0.10273143 0.17480471 0.89586224 0.35410158] | 13C NMR | 100 MHz | CDCl3 | 18.0, 32.6, 55.7, 80.8, 82.0, 113.0, 113.3, 113.8, 116.8, 129.0, 135.1, 149.5, 150.5, 161.7, 164.2 | null | [(18.0, None, None), (32.6, None, None), (55.7, None, None), (80.8, None, None), (82.0, None, None), (113.0, None, None), (113.3, None, None), (113.8, None, None), (116.8, None, None), (129.0, None, None), (135.1, None, None), (149.5, None, None), (150.5, None, None), (161.7, None, None), (164.2, None, None)] | 17 | 15 | 15 |
10.1039_c5cc07511d | CCN(c1ccccc1)C(C)c1ccccc1C#C | 42 | 42 | [0.44737878 0.08320313 0.54900559 0.15800782] | [0.10217911 0.17500001 0.89475756 0.35625003] | 13C NMR | 100 MHz | CDCl3 | 14.4, 18.5, 40.5, 55.0, 81.7, 82.4, 113.5, 116.3, 121.4, 125.6, 126.6, 128.9, 129.0, 133.2, 147.3, 148.2 | null | [(14.4, None, None), (18.5, None, None), (40.5, None, None), (55.0, None, None), (81.7, None, None), (82.4, None, None), (113.5, None, None), (116.3, None, None), (121.4, None, None), (125.6, None, None), (126.6, None, None), (128.9, None, None), (129.0, None, None), (133.2, None, None), (147.3, None, None), (148.2, No... | 18 | 16 | 16 |
10.1039_c5cc07511d | c1(N(C)C(CC)c2ccccc2C#C)ccccc1 | 43 | 43 | [0.44572186 0.08344727 0.55342416 0.15800782] | [0.10273143 0.17451173 0.89586224 0.35585939] | 13C NMR | 100 MHz | CDCl3 | 12.0, 26.0, 32.4, 61.7, 82.0, 82.3, 112.8, 116.3, 121.7, 125.9, 126.5, 128.8, 133.4, 145.9, 150.2 | null | [(12.0, None, None), (26.0, None, None), (32.4, None, None), (61.7, None, None), (82.0, None, None), (82.3, None, None), (112.8, None, None), (116.3, None, None), (121.7, None, None), (125.9, None, None), (126.5, None, None), (128.8, None, None), (133.4, None, None), (145.9, None, None), (150.2, None, None)] | 18 | 16 | 15 |
10.1039_c5cc07511d | c1(C(c2ccccc2C#C)N(c2ccccc2)C)ccccc1 | 44 | 44 | [0.44793112 0.08325195 0.54845325 0.1578125 ] | [0.10273143 0.17509767 0.8953099 0.32890628] | 13C NMR | 100 MHz | CDCl3 | 34.9, 65.1, 81.6, 82.7, 112.5, 116.5, 122.6, 127.09, 127.10, 128.3, 128.4, 128.6, 128.8, 128.9, 133.1, 140.5, 144.6, 150.1 | null | [(34.9, None, None), (65.1, None, None), (81.6, None, None), (82.7, None, None), (112.5, None, None), (116.5, None, None), (122.6, None, None), (127.09, None, None), (127.1, None, None), (128.3, None, None), (128.4, None, None), (128.6, None, None), (128.8, None, None), (128.9, None, None), (133.1, None, None), (140.5,... | 22 | 18 | 18 |
10.1039_c5cc07511d | C#Cc1ccsc1C(C)N(c1ccccc1)C | 45 | 45 | [0.44572186 0.08090821 0.55121485 0.15898439] | [0.10273143 0.17460939 0.8953099 0.3542969 ] | 13C NMR | 100 MHz | CDCl3 | 19.2, 32.1, 53.9, 78.2, 80.9, 113.9, 117.5, 117.8, 122.5, 128.9, 130.4, 149.6, 153.4 | null | [(19.2, None, None), (32.1, None, None), (53.9, None, None), (78.2, None, None), (80.9, None, None), (113.9, None, None), (117.5, None, None), (117.8, None, None), (122.5, None, None), (128.9, None, None), (130.4, None, None), (149.6, None, None), (153.4, None, None)] | 15 | 13 | 13 |
10.1039_c5cc07511d | Cc1ccc(S(=O)(=O)N2C(C)c3c(cccc3)C=C2N(c2ccccc2)C)cc1 | 46 | 46 | [0.42583834 0.13085938 0.57054603 0.20234376] | [0.10217911 0.21171876 0.89586224 0.39296876] | 1H NMR | 400 MHz | CDCl3 | 1.41 (d, J = 6.8 Hz, 3H), 2.28 (s, 3H), 3.03 (s, 3H), 5.65 (q, J = 6.8 Hz, 1H), 5.78 (s, 1H), 6.81 (s, 1H), 6.90-6.97 (m, 5H), 7.06-7.08 (m, 3H), 7.19-7.23 (m, 2H), 7.37 (d, J = 8.0 Hz, 2H) | null | [('d', ['6.8Hz'], '3H', 1.41, 1.41), ('s', [], '3H', 2.28, 2.28), ('s', [], '3H', 3.03, 3.03), ('q', ['6.8Hz'], '1H', 5.65, 5.65), ('s', [], '1H', 5.78, 5.78), ('s', [], '1H', 6.81, 6.81), ('m', [], '5H', 6.97, 6.9), ('m', [], '3H', 7.08, 7.06), ('m', [], '2H', 7.23, 7.19), ('d', ['8.0Hz'], '2H', 7.37, 7.37)] | 24 | 14 | 24 |
10.1039_c5cc07511d | Cc1ccc(S(=O)(=O)N2C(C)c3c(cccc3)C=C2N(c2ccccc2)C)cc1 | 46 | 46 | [0.42583834 0.13085938 0.57054603 0.20234376] | [0.10217911 0.21171876 0.89586224 0.39296876] | 13C NMR | 100 MHz | CDCl3 | 20.7, 21.4, 37.9, 55.7, 103.8, 119.3, 121.1, 124.6, 126.2, 127.2, 127.5, 128.6, 128.7, 130.6, 134.2, 136.0, 140.2, 143.3, 146.5 | null | [(20.7, None, None), (21.4, None, None), (37.9, None, None), (55.7, None, None), (103.8, None, None), (119.3, None, None), (121.1, None, None), (124.6, None, None), (126.2, None, None), (127.2, None, None), (127.5, None, None), (128.6, None, None), (128.7, None, None), (130.6, None, None), (134.2, None, None), (136.0, ... | 24 | 20 | 19 |
10.1039_c5cc07511d | Cc1ccc(S(=O)(=O)N2C(C)c3c(ccc(Br)c3)C=C2N(c2ccccc2)C)cc1 | 47 | 48 | [0.41037338 0.84453128 0.58656333 0.91484378] | [0.10217911 0.08222657 0.89696692 0.26210939] | 13C NMR | 100 MHz | CDCl3 | 20.4, 21.4, 37.9, 55.3, 102.8, 111.7, 111.9, 114.0, 114.2, 119.5, 121.3, 125.9, 126.0, 127.6, 128.7, 128.8, 136.0, 139.9, 143.5, 146.5 | null | [(20.4, None, None), (21.4, None, None), (37.9, None, None), (55.3, None, None), (102.8, None, None), (111.7, None, None), (111.9, None, None), (114.0, None, None), (114.2, None, None), (119.5, None, None), (121.3, None, None), (125.9, None, None), (126.0, None, None), (127.6, None, None), (128.7, None, None), (128.8, ... | 24 | 20 | 20 |
10.1039_c5cc07511d | CCC1N(S(=O)(=O)c2ccc(C)cc2)C(N(c2ccccc2)C)=Cc2c1cccc2 | 50 | 50 | [0.42583834 0.08437501 0.56833678 0.15839844] | [0.10328375 0.17500001 0.89696692 0.38320314] | 1H NMR | 400 MHz | CDCl3 | 1.01 (t, J = 7.2 Hz, 3H), 1.54-1.66 (m, 1H), 1.75-1.87 (m, 1H), 2.29 (s, 3H), 3.01 (s, 3H), 5.34 (t, J = 7.2 Hz, 1H), 5.74 (s, 1H), 6.79-6.82 (m, 1H), 6.91-6.99 (m, 5H), 7.03-7.10 (m, 3H), 7.18-7.25 (m, 2H), 7.39 (d, J = 8.4 Hz, 2H) | null | [('t', ['7.2Hz'], '3H', 1.01, 1.01), ('m', [], '1H', 1.66, 1.54), ('m', [], '1H', 1.87, 1.75), ('s', [], '3H', 2.29, 2.29), ('s', [], '3H', 3.01, 3.01), ('t', ['7.2Hz'], '1H', 5.34, 5.34), ('s', [], '1H', 5.74, 5.74), ('m', [], '1H', 6.82, 6.79), ('m', [], '5H', 6.99, 6.91), ('m', [], '3H', 7.1, 7.03), ('m', [], '2H', ... | 26 | 15 | 26 |
10.1039_c5cc07511d | CCC1N(S(=O)(=O)c2ccc(C)cc2)C(N(c2ccccc2)C)=Cc2c1cccc2 | 50 | 50 | [0.42583834 0.08437501 0.56833678 0.15839844] | [0.10328375 0.17500001 0.89696692 0.38320314] | 13C NMR | 100 MHz | CDCl3 | 10.9, 21.4, 26.7, 38.1, 61.9, 103.8, 119.4, 121.2, 124.5, 125.6, 125.8, 127.2, 127.7, 128.6, 128.8, 130.9, 132.7, 136.2, 140.9, 143.3, 146.7 | null | [(10.9, None, None), (21.4, None, None), (26.7, None, None), (38.1, None, None), (61.9, None, None), (103.8, None, None), (119.4, None, None), (121.2, None, None), (124.5, None, None), (125.6, None, None), (125.8, None, None), (127.2, None, None), (127.7, None, None), (128.6, None, None), (128.8, None, None), (130.9, N... | 25 | 21 | 21 |
10.1039_c5cc07511d | Cc1ccc(S(=O)(=O)N2C(c3ccccc3)c3c(cccc3)C=C2N(c2ccccc2)C)cc1 | 51 | 51 | [0.42749531 0.08442384 0.56888912 0.15859376] | [0.10273143 0.17500001 0.89696692 0.3824219 ] | 13C NMR | 100 MHz | CDCl3 | 21.4, 38.6, 61.6, 104.9, 119.7, 121.2, 124.5, 126.2, 126.6, 127.6, 127.81, 127.84, 128.1, 128.4, 128.6, 128.7, 129.8, 132.6, 135.6, 138.7, 140.3, 143.4, 146.4 | null | [(21.4, None, None), (38.6, None, None), (61.6, None, None), (104.9, None, None), (119.7, None, None), (121.2, None, None), (124.5, None, None), (126.2, None, None), (126.6, None, None), (127.6, None, None), (127.81, None, None), (127.84, None, None), (128.1, None, None), (128.4, None, None), (128.6, None, None), (128.... | 29 | 23 | 23 |
10.1039_c5cc07511d | Cc1ccc(S(=O)(=O)N2C(C)c3c(ccs3)C=C2N(c2ccccc2)C)cc1 | 52 | 52 | [0.42970459 0.07543946 0.56667981 0.14609375] | [0.10217911 0.15673828 0.89641458 0.33789066] | 13C NMR | 100 MHz | CDCl3 | 21.0, 21.4, 38.1, 52.1, 100.9, 118.9, 120.9, 123.3, 124.0, 127.3, 128.5, 128.7, 131.3, 132.7, 136.1, 138.7, 143.3, 146.5 | null | [(21.0, None, None), (21.4, None, None), (38.1, None, None), (52.1, None, None), (100.9, None, None), (118.9, None, None), (120.9, None, None), (123.3, None, None), (124.0, None, None), (127.3, None, None), (128.5, None, None), (128.7, None, None), (131.3, None, None), (132.7, None, None), (136.1, None, None), (138.7, ... | 22 | 18 | 18 |
10.1039_c5cc07511d | Cc1ccc(S(=O)(=O)n2nnc(-c3c(C(c4ccccc4)OC)cc(C)cc3)c2)cc1 | 53 | 53 | [0.42362906 0.42343752 0.57165071 0.50625001] | [0.10273143 0.51796876 0.89475756 0.69765626] | 1H NMR | 400 MHz | CDCl3 | 2.37 (s, 3H), 2.47 (s, 3H), 3.29 (s, 3H), 5.65 (s, 1H), 7.14-7.21 (m, 6H), 7.35-7.42 (m, 4H), 7.97 (s, 1H), 7.99 (d, J = 8.4 Hz, 2H) | null | [('s', [], '3H', 2.37, 2.37), ('s', [], '3H', 2.47, 2.47), ('s', [], '3H', 3.29, 3.29), ('s', [], '1H', 5.65, 5.65), ('m', [], '6H', 7.21, 7.14), ('m', [], '4H', 7.42, 7.35), ('s', [], '1H', 7.97, 7.97), ('d', ['8.4Hz'], '2H', 7.99, 7.99)] | 23 | 13 | 23 |
10.1039_c5cc07511d | Cc1ccc(S(=O)(=O)n2nnc(-c3c(C(c4ccccc4)OC)cc(C)cc3)c2)cc1 | 53 | 53 | [0.42362906 0.42343752 0.57165071 0.50625001] | [0.10273143 0.51796876 0.89475756 0.69765626] | 13C NMR | 100 MHz | CDCl3 | 21.1, 21.5, 56.5, 81.2, 121.6, 124.9, 126.9, 127.1, 127.9, 128.29, 128.31, 128.4, 129.8, 130.2, 132.7, 139.1, 139.5, 140.7, 146.2, 147.1 | null | [(21.1, None, None), (21.5, None, None), (56.5, None, None), (81.2, None, None), (121.6, None, None), (124.9, None, None), (126.9, None, None), (127.1, None, None), (127.9, None, None), (128.29, None, None), (128.31, None, None), (128.4, None, None), (129.8, None, None), (130.2, None, None), (132.7, None, None), (139.1... | 24 | 20 | 20 |
10.1039_c5cc07511d | COC1=Cc2ccc(C)cc2C(c2ccccc2)N1S(c1ccc(C)cc1)(=O)=O | 54 | 54 | [0.41921052 0.24824219 0.57441231 0.30996095] | [0.10273143 0.32246094 0.89586224 0.53046879] | 1H NMR | 400 MHz | CDCl3 | 2.25 (s, 3H), 2.77 (s, 3H), 3.48 (s, 3H), 5.41 (s, 1H), 6.33 (d, J = 8.0 Hz, 1H), 6.63 (s, 1H), 6.74-6.77 (m, 1H), 6.87 (d, J = 7.6 Hz, 1H), 6.91 (d, J = 8.4 Hz, 2H), 7.00-7.14 (m, 4H), 7.21 (d, J = 7.6 Hz, 1H), 7.33 (d, J = 8.0 Hz, 2H) | null | [('s', [], '3H', 2.25, 2.25), ('s', [], '3H', 2.77, 2.77), ('s', [], '3H', 3.48, 3.48), ('s', [], '1H', 5.41, 5.41), ('d', ['8.0Hz'], '1H', 6.33, 6.33), ('s', [], '1H', 6.63, 6.63), ('m', [], '1H', 6.77, 6.74), ('d', ['7.6Hz'], '1H', 6.87, 6.87), ('d', ['8.4Hz'], '2H', 6.91, 6.91), ('m', [], '4H', 7.14, 7.0), ('d', ['7... | 23 | 13 | 23 |
10.1039_c5cc07511d | COC1=Cc2ccc(C)cc2C(c2ccccc2)N1S(c1ccc(C)cc1)(=O)=O | 54 | 54 | [0.41921052 0.24824219 0.57441231 0.30996095] | [0.10273143 0.32246094 0.89586224 0.53046879] | 13C NMR | 100 MHz | CDCl3 | 21.1, 21.4, 56.0, 62.1, 91.6, 124.5, 127.1, 127.3, 127.5, 128.1, 128.4, 128.7, 128.9, 129.5, 135.1, 135.8, 139.4, 143.5, 149.5 | null | [(21.1, None, None), (21.4, None, None), (56.0, None, None), (62.1, None, None), (91.6, None, None), (124.5, None, None), (127.1, None, None), (127.3, None, None), (127.5, None, None), (128.1, None, None), (128.4, None, None), (128.7, None, None), (128.9, None, None), (129.5, None, None), (135.1, None, None), (135.8, N... | 24 | 20 | 19 |
10.1021_acs.orglett.7b02024 | C(=O)(OC)c1ccc(C(=O)Cl)cc1 | 2 | 2 | [0.14078585 0.31796877 0.28359377 0.39375001] | [0.32150737 0.31484377 0.88465084 0.42890626] | 1H NMR | 500 MHz | CDCl3 | 8.19-8.14 (multiple peaks, 4H), 3.97 (s, 3H) | null | [('m', [], '4H', 8.19, 8.14), ('s', [], '3H', 3.97, 3.97)] | 7 | 3 | 7 |
10.1021_acs.orglett.7b02024 | C(=O)(OC)c1ccc(C(=O)Cl)cc1 | 2 | 2 | [0.14078585 0.31796877 0.28359377 0.39375001] | [0.32150737 0.31484377 0.88465084 0.42890626] | 13C NMR | 125 MHz | CDCl3 | 168.1, 165.8, 136.8, 136.1, 131.4, 130.2, 53.0 | null | [(168.1, None, None), (165.8, None, None), (136.8, None, None), (136.1, None, None), (131.4, None, None), (130.2, None, None), (53.0, None, None)] | 9 | 7 | 7 |
10.1021_acs.orglett.7b02024 | O=C(Cl)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 | 2 | 2 | [0.12486213 0.44921879 0.29977023 0.53515629] | [0.32150737 0.44687502 0.88363977 0.60781255] | 1H NMR | 700 MHz | CDCl3 | 8.23 (d, J = 7.0 Hz, 2H), 7.76-7.73 (multiple peaks, 6H) | null | [('d', ['7.0Hz'], '2H', 8.23, 8.23), ('m', [], '6H', 7.76, 7.73)] | 8 | 4 | 8 |
10.1021_acs.orglett.7b02024 | O=C(Cl)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 | 2 | 2 | [0.12486213 0.44921879 0.29977023 0.53515629] | [0.32150737 0.44687502 0.88363977 0.60781255] | 13C NMR | 176 MHz | CDCl3 | 167.7, 145.9, 142.5, 132.7, 132.1, 130.8 (q, J = 33.0 Hz), 127.8, 127.7, 126.1 (q, J = 3.8 Hz), 126.0 (q, J = 272.9 Hz) | null | [(167.7, None, None), (145.9, None, None), (142.5, None, None), (132.7, None, None), (132.1, None, None), (130.8, 'q', 33.0), (127.8, None, None), (127.7, None, None), (126.1, 'q', 3.8), (126.0, 'q', 272.9)] | 14 | 10 | 10 |
10.1021_acs.orglett.7b02024 | O=C(Cl)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 | 2 | 2 | [0.12486213 0.44921879 0.29977023 0.53515629] | [0.32150737 0.44687502 0.88363977 0.60781255] | 19F NMR | 376 MHz | CDCl3 | -62.7 | null | [(-62.7, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.7b02024 | COC(=O)c1ccc(Cl)cc1 | 3 | 3 | [0.15443475 0.39726566 0.28789064 0.45976566] | [0.32150737 0.39824222 0.88363977 0.52656255] | 1H NMR | 500 MHz | CDCl3 | 7.96 (d, J = 8.7 Hz, 2H), 7.39 (d, J = 8.7 Hz, 2H), 3.90 (s, 3H) | null | [('d', ['8.7Hz'], '2H', 7.96, 7.96), ('d', ['8.7Hz'], '2H', 7.39, 7.39), ('s', [], '3H', 3.9, 3.9)] | 7 | 3 | 7 |
10.1021_acs.orglett.7b02024 | COC(=O)c1ccc(Cl)cc1 | 3 | 3 | [0.15443475 0.39726566 0.28789064 0.45976566] | [0.32150737 0.39824222 0.88363977 0.52656255] | 13C NMR | 125 MHz | CDCl3 | 168.4, 139.5, 131.2, 128.9, 128.8, 52.4 | null | [(168.4, None, None), (139.5, None, None), (131.2, None, None), (128.9, None, None), (128.8, None, None), (52.4, None, None)] | 8 | 6 | 6 |
10.1021_acs.orglett.7b02024 | O=C(c1ccccc1)c1ccc(Cl)cc1 | 3 | 3 | [0.14028034 0.7257813 0.28586858 0.7882813 ] | [0.32176014 0.72109377 0.88363977 0.8507813 ] | 1H NMR | 500 MHz | CDCl3 | 7.78-7.74 (multiple peaks, 4H), 7.59 (m, 1H), 7.50-7.45 (multiple peaks, 4H) | null | [('m', [], '4H', 7.78, 7.74), ('m', [], '1H', 7.59, 7.59), ('m', [], '4H', 7.5, 7.45)] | 9 | 5 | 9 |
10.1021_acs.orglett.7b02024 | O=C(c1ccccc1)c1ccc(Cl)cc1 | 3 | 3 | [0.14028034 0.7257813 0.28586858 0.7882813 ] | [0.32176014 0.72109377 0.88363977 0.8507813 ] | 13C NMR | 125 MHz | CDCl3 | 195.5, 139.0, 137.4, 136.0, 132.8, 131.6, 130.0, 128.7, 128.5 | null | [(195.5, None, None), (139.0, None, None), (137.4, None, None), (136.0, None, None), (132.8, None, None), (131.6, None, None), (130.0, None, None), (128.7, None, None), (128.5, None, None)] | 13 | 9 | 9 |
10.1021_acs.orglett.7b02024 | [N+](=O)([O-])c1ccc(Cl)cc1 | 4 | 4 | [0.15494026 0.10683594 0.26514248 0.15332032] | [0.32150737 0.10976563 0.88363977 0.22265627] | 1H NMR | 500 MHz | CDCl3 | 8.16 (d, J = 9.1 Hz, 2H), 7.50 (d, J = 9.1 Hz, 2H) | null | [('d', ['9.1Hz'], '2H', 8.16, 8.16), ('d', ['9.1Hz'], '2H', 7.5, 7.5)] | 4 | 2 | 4 |
10.1021_acs.orglett.7b02024 | [N+](=O)([O-])c1ccc(Cl)cc1 | 4 | 4 | [0.15494026 0.10683594 0.26514248 0.15332032] | [0.32150737 0.10976563 0.88363977 0.22265627] | 13C NMR | 125 MHz | CDCl3 | 146.6, 141.5, 129.7, 125.1 | null | [(146.6, None, None), (141.5, None, None), (129.7, None, None), (125.1, None, None)] | 6 | 4 | 4 |
10.1021_acs.orglett.7b02024 | Clc1cccc2ccccc12 | 4 | 4 | [0.16985295 0.42304688 0.24896602 0.48164067] | [0.32150737 0.41718751 0.88363977 0.56250004] | 1H NMR | 500 MHz | CDCl3 | 8.31 (d, J = 8.4 Hz, 1H), 7.88 (d, J = 8.2 Hz, 1H), 7.78 (d, J = 8.2 Hz, 1H), 7.68-7.52 (multiple peaks, 3H), 7.40 (m, 1H) | null | [('d', ['8.4Hz'], '1H', 8.31, 8.31), ('d', ['8.2Hz'], '1H', 7.88, 7.88), ('d', ['8.2Hz'], '1H', 7.78, 7.78), ('m', [], '3H', 7.68, 7.52), ('m', [], '1H', 7.4, 7.4)] | 7 | 7 | 7 |
10.1021_acs.orglett.7b02024 | Clc1cccc2ccccc12 | 4 | 4 | [0.16985295 0.42304688 0.24896602 0.48164067] | [0.32150737 0.41718751 0.88363977 0.56250004] | 13C NMR | 125 MHz | CDCl3 | 134.8, 132.1, 131.0, 128.4, 127.3, 127.2, 126.9, 126.3, 125.9, 124.6 | null | [(134.8, None, None), (132.1, None, None), (131.0, None, None), (128.4, None, None), (127.3, None, None), (127.2, None, None), (126.9, None, None), (126.3, None, None), (125.9, None, None), (124.6, None, None)] | 10 | 10 | 10 |
10.1021_acs.orglett.7b02024 | Clc1ccc(-c2ccccc2)cc1 | 4 | 4 | [0.15494026 0.58828127 0.28182447 0.6554688 ] | [0.32150737 0.58007816 0.88363977 0.70820317] | 1H NMR | 500 MHz | CDCl3 | 7.57-7.51 (multiple peaks, 4H), 7.46-7.36 (multiple peaks, 5H) | null | [('m', [], '4H', 7.57, 7.51), ('m', [], '5H', 7.46, 7.36)] | 9 | 5 | 9 |
10.1021_acs.orglett.7b02024 | Clc1ccc(-c2ccccc2)cc1 | 4 | 4 | [0.15494026 0.58828127 0.28182447 0.6554688 ] | [0.32150737 0.58007816 0.88363977 0.70820317] | 13C NMR | 125 MHz | CDCl3 | 140.2, 139.9, 133.6, 129.11, 129.13, 128.6, 127.8, 127.2 | null | [(140.2, None, None), (139.9, None, None), (133.6, None, None), (129.11, None, None), (129.13, None, None), (128.6, None, None), (127.8, None, None), (127.2, None, None)] | 12 | 8 | 8 |
10.1021_acs.orglett.7b02024 | CCCCc1ccc(Cl)cc1 | 4 | 4 | [0.14028034 0.73046883 0.28612134 0.77109381] | [0.32150737 0.72500002 0.88363977 0.87031255] | 1H NMR | 500 MHz | CDCl3 | 7.24 (d, J = 8.0 Hz, 2H), 7.11 (d, J = 8.0 Hz, 2H), 2.58 (t, J = 8.9 Hz, 2H), 1.58 (tt, J = 8.9, 6.9 Hz, 2H), 1.35 (tq, J = 7.3, 6.9 Hz, 2H), 0.93 (t, J = 7.3 Hz, 3H) | null | [('d', ['8.0Hz'], '2H', 7.24, 7.24), ('d', ['8.0Hz'], '2H', 7.11, 7.11), ('t', ['8.9Hz'], '2H', 2.58, 2.58), ('tt', ['8.9Hz', '6.9Hz'], '2H', 1.58, 1.58), ('tq', ['7.3Hz', '6.9Hz'], '2H', 1.35, 1.35), ('t', ['7.3Hz'], '3H', 0.93, 0.93)] | 13 | 6 | 13 |
10.1021_acs.orglett.7b02024 | CCCCc1ccc(Cl)cc1 | 4 | 4 | [0.14028034 0.73046883 0.28612134 0.77109381] | [0.32150737 0.72500002 0.88363977 0.87031255] | 13C NMR | 125 MHz | CDCl3 | 141.5, 131.5, 129.9, 128.5, 35.2, 33.8, 22.5, 14.1 | null | [(141.5, None, None), (131.5, None, None), (129.9, None, None), (128.5, None, None), (35.2, None, None), (33.8, None, None), (22.5, None, None), (14.1, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.7b02024 | Clc1ccc(Oc2ccccc2)cc1 | 5 | 5 | [0.1405331 0.10751954 0.28637409 0.15185548] | [0.32150737 0.09316407 0.88363977 0.23789065] | 1H NMR | 500 MHz | CDCl3 | 7.35 (ddd, J = 8.8, 6.2, 2.0 Hz, 2H), 7.29 (ddd, J = 8.8, 6.2, 2.0 Hz, 2H), 7.13 (m, 1H), 7.47 (dd, J = 6.8, 1.4 Hz, 2H), 6.94 (m, 2H) | null | [('ddd', ['8.8Hz', '6.2Hz', '2.0Hz'], '2H', 7.35, 7.35), ('ddd', ['8.8Hz', '6.2Hz', '2.0Hz'], '2H', 7.29, 7.29), ('m', [], '1H', 7.13, 7.13), ('dd', ['6.8Hz', '1.4Hz'], '2H', 7.47, 7.47), ('m', [], '2H', 6.94, 6.94)] | 9 | 5 | 9 |
10.1021_acs.orglett.7b02024 | Clc1ccc(Oc2ccccc2)cc1 | 5 | 5 | [0.1405331 0.10751954 0.28637409 0.15185548] | [0.32150737 0.09316407 0.88363977 0.23789065] | 13C NMR | 125 MHz | CDCl3 | 157.1, 156.2, 130.1, 129.9, 128.4, 123.8, 120.2, 119.2 | null | [(157.1, None, None), (156.2, None, None), (130.1, None, None), (129.9, None, None), (128.4, None, None), (123.8, None, None), (120.2, None, None), (119.2, None, None)] | 12 | 8 | 8 |
10.1021_acs.orglett.7b02024 | Clc1ccccc1Cc1ccccc1 | 5 | 5 | [0.15494026 0.26601564 0.27348348 0.32382815] | [0.32201288 0.25273439 0.88313423 0.38320314] | 1H NMR | 500 MHz | CDCl3 | 7.41 (m, 1H), 7.35-7.31 (multiple peaks, 2H), 7.27-7.17 (multiple peaks, 6H), 4.15 (s, 2H) | null | [('m', [], '1H', 7.41, 7.41), ('m', [], '2H', 7.35, 7.31), ('m', [], '6H', 7.27, 7.17), ('s', [], '2H', 4.15, 4.15)] | 11 | 8 | 11 |
10.1021_acs.orglett.7b02024 | Clc1ccccc1Cc1ccccc1 | 5 | 5 | [0.15494026 0.26601564 0.27348348 0.32382815] | [0.32201288 0.25273439 0.88313423 0.38320314] | 13C NMR | 125 MHz | CDCl3 | 139.7, 138.9, 134.4, 131.2, 129.7, 129.2, 128.7, 127.9, 127.0, 126.4, 39.4 | null | [(139.7, None, None), (138.9, None, None), (134.4, None, None), (131.2, None, None), (129.7, None, None), (129.2, None, None), (128.7, None, None), (127.9, None, None), (127.0, None, None), (126.4, None, None), (39.4, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.7b02024 | ClCc1cccc2ccccc12 | 5 | 5 | [0.16302851 0.41210941 0.25351563 0.47851566] | [0.32150737 0.39785158 0.88363977 0.54453127] | 1H NMR | 500 MHz | CDCl3 | 8.19 (d, J = 8.6 Hz, 1H), 7.93-7.87 (multiple peaks, 2H), 7.64 (m, 1H), 7.58-7.54 (multiple peaks, 2H), 7.45 (m, 1H), 5.07 (s, 2H) | null | [('d', ['8.6Hz'], '1H', 8.19, 8.19), ('m', [], '2H', 7.93, 7.87), ('m', [], '1H', 7.64, 7.64), ('m', [], '2H', 7.58, 7.54), ('m', [], '1H', 7.45, 7.45), ('s', [], '2H', 5.07, 5.07)] | 9 | 8 | 9 |
10.1021_acs.orglett.7b02024 | ClCc1cccc2ccccc12 | 5 | 5 | [0.16302851 0.41210941 0.25351563 0.47851566] | [0.32150737 0.39785158 0.88363977 0.54453127] | 13C NMR | 125 MHz | CDCl3 | 134.0, 133.0, 131.1, 129.8, 128.9, 127.7, 126.7, 126.2, 125.3, 123.7, 44.6 | null | [(134.0, None, None), (133.0, None, None), (131.1, None, None), (129.8, None, None), (128.9, None, None), (127.7, None, None), (126.7, None, None), (126.2, None, None), (125.3, None, None), (123.7, None, None), (44.6, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.7b02024 | O=C1OC(=O)c2cc(Cl)ccc21 | 5 | 5 | [0.13977482 0.57109378 0.25098806 0.64218752] | [0.32100186 0.56015627 0.8841453 0.69140633] | 1H NMR | 500 MHz | CDCl3 | 7.98 (d, J = 1.8 Hz, 1H), 7.97 (d, J = 8.1 Hz, 1H), 7.87 (dd, J = 8.1, 1.8 Hz, 1H) | null | [('d', ['1.8Hz'], '1H', 7.98, 7.98), ('d', ['8.1Hz'], '1H', 7.97, 7.97), ('dd', ['8.1Hz', '1.8Hz'], '1H', 7.87, 7.87)] | 3 | 3 | 3 |
10.1021_acs.orglett.7b02024 | O=C1OC(=O)c2cc(Cl)ccc21 | 5 | 5 | [0.13977482 0.57109378 0.25098806 0.64218752] | [0.32100186 0.56015627 0.8841453 0.69140633] | 13C NMR | 125 MHz | CDCl3 | 161.9, 161.7, 143.4, 136.6, 133.2, 129.5, 127.0, 126.1 | null | [(161.9, None, None), (161.7, None, None), (143.4, None, None), (136.6, None, None), (133.2, None, None), (129.5, None, None), (127.0, None, None), (126.1, None, None)] | 8 | 8 | 8 |
10.1021_acs.orglett.7b02024 | Clc1ccc2ccccc2n1 | 5 | 5 | [0.15443475 0.71171878 0.26160389 0.75234377] | [0.32226565 0.70859381 0.88465084 0.85390627] | 1H NMR | 500 MHz | CDCl3 | 8.08 (d, J = 8.0 Hz, 1H), 8.01 (d, J = 8.0 Hz, 1H), 7.79 (d, J = 8.0 Hz, 1H), 7.72 (m, 1H), 7.54 (m, 1H), 7.36 (d, J = 7.5 Hz, 1H) | null | [('d', ['8.0Hz'], '1H', 8.08, 8.08), ('d', ['8.0Hz'], '1H', 8.01, 8.01), ('d', ['8.0Hz'], '1H', 7.79, 7.79), ('m', [], '1H', 7.72, 7.72), ('m', [], '1H', 7.54, 7.54), ('d', ['7.5Hz'], '1H', 7.36, 7.36)] | 6 | 6 | 6 |
10.1021_acs.orglett.7b02024 | Clc1ccc2ccccc2n1 | 5 | 5 | [0.15443475 0.71171878 0.26160389 0.75234377] | [0.32226565 0.70859381 0.88465084 0.85390627] | 13C NMR | 125 MHz | CDCl3 | 150.8, 148.0, 139.1, 130.7, 128.7, 127.7, 127.2, 127.0, 122.5 | null | [(150.8, None, None), (148.0, None, None), (139.1, None, None), (130.7, None, None), (128.7, None, None), (127.7, None, None), (127.2, None, None), (127.0, None, None), (122.5, None, None)] | 9 | 9 | 9 |
10.1021_acs.orglett.7b02024 | C(=O)(OC)c1ccc(-c2ccc(OC)cc2)cc1 | 6 | 6 | [0.14028034 0.46250002 0.33237594 0.53125004] | [0.3503217 0.45156252 0.88313423 0.64531253] | 1H NMR | 400 MHz | CDCl3 | 8.08 (dd, J = 6.6, 1.6 Hz, 2H), 7.62 (dd, J = 6.6, 1.6 Hz, 2H), 7.57 (dd, J = 6.7, 2.0 Hz, 2H), 6.99 (dd, J = 6.7, 2.0 Hz, 2H), 3.93 (s, 3H), 3.86 (s, 3H) | null | [('dd', ['6.6Hz', '1.6Hz'], '2H', 8.08, 8.08), ('dd', ['6.6Hz', '1.6Hz'], '2H', 7.62, 7.62), ('dd', ['6.7Hz', '2.0Hz'], '2H', 7.57, 7.57), ('dd', ['6.7Hz', '2.0Hz'], '2H', 6.99, 6.99), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 3.86, 3.86)] | 14 | 6 | 14 |
10.1021_acs.orglett.7b02024 | C(=O)(OC)c1ccc(-c2ccc(OC)cc2)cc1 | 6 | 6 | [0.14028034 0.46250002 0.33237594 0.53125004] | [0.3503217 0.45156252 0.88313423 0.64531253] | 13C NMR | 100 MHz | CDCl3 | 189.4, 167.3, 160.0, 145.4, 132.6, 130.3, 128.6, 126.7, 114.6, 55.6, 52.3 | null | [(189.4, None, None), (167.3, None, None), (160.0, None, None), (145.4, None, None), (132.6, None, None), (130.3, None, None), (128.6, None, None), (126.7, None, None), (114.6, None, None), (55.6, None, None), (52.3, None, None)] | 15 | 11 | 11 |
10.1021_acs.orglett.7b02024 | COC(=O)c1ccc(Nc2ccc(OC)cc2)cc1 | 6 | 6 | [0.12385112 0.68125006 0.32782631 0.74531255] | [0.35006896 0.66093753 0.88363977 0.85468755] | 1H NMR | 400 MHz | CDCl3 | 7.85 (d, J = 8.8 Hz, 2H), 7.10 (d, J = 8.9 Hz, 2H), 6.92 (d, J = 8.9 Hz, 2H), 6.79 (d, J = 8.8 Hz, 2H), 5.99 (s, 1H), 3.84 (s, 3H), 3.79 (s, 3H) | null | [('d', ['8.8Hz'], '2H', 7.85, 7.85), ('d', ['8.9Hz'], '2H', 7.1, 7.1), ('d', ['8.9Hz'], '2H', 6.92, 6.92), ('d', ['8.8Hz'], '2H', 6.79, 6.79), ('s', [], '1H', 5.99, 5.99), ('s', [], '3H', 3.84, 3.84), ('s', [], '3H', 3.79, 3.79)] | 15 | 7 | 15 |
10.1021_acs.orglett.7b02024 | COC(=O)c1ccc(Nc2ccc(OC)cc2)cc1 | 6 | 6 | [0.12385112 0.68125006 0.32782631 0.74531255] | [0.35006896 0.66093753 0.88363977 0.85468755] | 13C NMR | 100 MHz | CDCl3 | 167.3, 156.6, 150.0, 133.6, 131.7, 124.5, 120.0, 114.9, 113.3, 55.7, 51.8 | null | [(167.3, None, None), (156.6, None, None), (150.0, None, None), (133.6, None, None), (131.7, None, None), (124.5, None, None), (120.0, None, None), (114.9, None, None), (113.3, None, None), (55.7, None, None), (51.8, None, None)] | 15 | 11 | 11 |
10.1021_acs.orglett.7b02024 | COC(=O)c1ccc(Oc2ccc(OC)cc2)cc1 | 7 | 7 | [0.11020222 0.10351563 0.32782631 0.16171875] | [0.34981619 0.09121094 0.88363977 0.26992189] | 1H NMR | 400 MHz | CDCl3 | 7.96 (d, J = 8.9 Hz, 2H), 6.99 (d, J = 8.9 Hz, 2H), 6.91-6.89 (multiple peaks, 4H), 3.87 (s, 3H), 3.80 (s, 3H) | null | [('d', ['8.9Hz'], '2H', 7.96, 7.96), ('d', ['8.9Hz'], '2H', 6.99, 6.99), ('m', [], '4H', 6.91, 6.89), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 3.8, 3.8)] | 14 | 6 | 14 |
10.1021_acs.orglett.7b02024 | COC(=O)c1ccc(Oc2ccc(OC)cc2)cc1 | 7 | 7 | [0.11020222 0.10351563 0.32782631 0.16171875] | [0.34981619 0.09121094 0.88363977 0.26992189] | 13C NMR | 100 MHz | CDCl3 | 166.8, 163.0, 156.8, 148.8, 131.8, 124.1, 121.8, 116.5, 115.3, 55.8, 52.1 | null | [(166.8, None, None), (163.0, None, None), (156.8, None, None), (148.8, None, None), (131.8, None, None), (124.1, None, None), (121.8, None, None), (116.5, None, None), (115.3, None, None), (55.8, None, None), (52.1, None, None)] | 15 | 11 | 11 |
10.1021_acs.orglett.7b02024 | O(C)c1ccc(-c2cccc3ccccc23)cc1 | 7 | 7 | [0.154182 0.29746096 0.31847429 0.36308597] | [0.35006896 0.28476565 0.88363977 0.49414066] | 1H NMR | 500 MHz | CDCl3 | 7.95 (d, J = 8.6 Hz, 1H), 7.92 (d, J = 8.2 Hz, 1H), 7.85 (dd, J = 8.2, 1.1 Hz, 1H), 7.56-7.48 (multiple peaks, 2H), 7.45 (d, J = 8.6 Hz, 2H), 7.47-7.41 (multiple peaks, 2H), 7.05 (d, J = 8.6 Hz, 2H), 3.91 (s, 3H) | null | [('d', ['8.6Hz'], '1H', 7.95, 7.95), ('d', ['8.2Hz'], '1H', 7.92, 7.92), ('dd', ['8.2Hz', '1.1Hz'], '1H', 7.85, 7.85), ('m', [], '2H', 7.56, 7.48), ('d', ['8.6Hz'], '2H', 7.45, 7.45), ('m', [], '2H', 7.47, 7.41), ('d', ['8.6Hz'], '2H', 7.05, 7.05), ('s', [], '3H', 3.91, 3.91)] | 14 | 10 | 14 |
10.1021_acs.orglett.7b02024 | O(C)c1ccc(-c2cccc3ccccc23)cc1 | 7 | 7 | [0.154182 0.29746096 0.31847429 0.36308597] | [0.35006896 0.28476565 0.88363977 0.49414066] | 13C NMR | 125 MHz | CDCl3 | 159.2, 140.1, 134.1, 133.3, 132.0, 131.3, 128.5, 127.5, 127.1, 126.3, 126.1, 125.9, 125.6, 113.9, 55.6 | null | [(159.2, None, None), (140.1, None, None), (134.1, None, None), (133.3, None, None), (132.0, None, None), (131.3, None, None), (128.5, None, None), (127.5, None, None), (127.1, None, None), (126.3, None, None), (126.1, None, None), (125.9, None, None), (125.6, None, None), (113.9, None, None), (55.6, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.7b02024 | c1(C(=O)Cc2cccc3ccccc23)ccccc1 | 7 | 7 | [0.15494026 0.50859378 0.28814341 0.57109378] | [0.34981619 0.50859378 0.8826287 0.7179688 ] | 1H NMR | 500 MHz | CDCl3 | 8.09 (d, J = 8.3 Hz, 2H), 7.94-7.86 (multiple peaks, 2H), 7.81 (d, J = 8.2 Hz, 1H), 7.59 (dd, J = 8.3, 6.6 Hz, 1H), 7.51-7.42 (multiple peaks, 4H), 7.44 (m, 1H), 7.37 (d, J = 6.6 Hz, 1H), 4.75 (s, 2H) | null | [('d', ['8.3Hz'], '2H', 8.09, 8.09), ('m', [], '2H', 7.94, 7.86), ('d', ['8.2Hz'], '1H', 7.81, 7.81), ('dd', ['8.3Hz', '6.6Hz'], '1H', 7.59, 7.59), ('m', [], '4H', 7.51, 7.42), ('m', [], '1H', 7.44, 7.44), ('d', ['6.6Hz'], '1H', 7.37, 7.37), ('s', [], '2H', 4.75, 4.75)] | 14 | 11 | 14 |
10.1021_acs.orglett.7b02024 | c1(C(=O)Cc2cccc3ccccc23)ccccc1 | 7 | 7 | [0.15494026 0.50859378 0.28814341 0.57109378] | [0.34981619 0.50859378 0.8826287 0.7179688 ] | 13C NMR | 125 MHz | CDCl3 | 197.8, 136.9, 134.1, 133.5, 132.5, 131.5, 129.0, 128.9, 128.7, 128.2, 128.1, 126.5, 125.9, 125.7, 124.1, 43.3 | null | [(197.8, None, None), (136.9, None, None), (134.1, None, None), (133.5, None, None), (132.5, None, None), (131.5, None, None), (129.0, None, None), (128.9, None, None), (128.7, None, None), (128.2, None, None), (128.1, None, None), (126.5, None, None), (125.9, None, None), (125.7, None, None), (124.1, None, None), (43.... | 18 | 16 | 16 |
10.1021_acs.orglett.7b02024 | c1(C#Cc2cccc3ccccc23)ccccc1 | 7 | 7 | [0.16960019 0.73984381 0.30280334 0.80234381] | [0.35082724 0.73515628 0.88363977 0.89609381] | 1H NMR | 500 MHz | CDCl3 | 8.46 (d, J = 8.3 Hz, 1H), 7.87 (d, J = 7.9, 2H), 7.77 (d, J = 7.1 Hz, 1H), 7.66 (dd, J = 7.9, 1.7 Hz, 2H), 7.61 (m, 1H), 7.55 (m, 1H), 7.47 (dd, J = 8.3, 7.1 Hz, 1H), 7.42-7.38 (multiple peaks, 3H) | null | [('d', ['8.3Hz'], '1H', 8.46, 8.46), ('d', "['7.9Hz']", '2H', 7.87, 7.87), ('d', ['7.1Hz'], '1H', 7.77, 7.77), ('dd', ['7.9Hz', '1.7Hz'], '2H', 7.66, 7.66), ('m', [], '1H', 7.61, 7.61), ('m', [], '1H', 7.55, 7.55), ('dd', ['8.3Hz', '7.1Hz'], '1H', 7.47, 7.47), ('m', [], '3H', 7.42, 7.38)] | 12 | 10 | 12 |
10.1021_acs.orglett.7b02024 | c1(C#Cc2cccc3ccccc23)ccccc1 | 7 | 7 | [0.16960019 0.73984381 0.30280334 0.80234381] | [0.35082724 0.73515628 0.88363977 0.89609381] | 13C NMR | 125 MHz | CDCl3 | 133.5, 133.4, 131.9, 130.6, 129.0, 128.7, 128.6, 128.5, 127.0, 126.6, 126.4, 125.5, 123.6, 121.1, 94.5, 87.7 | null | [(133.5, None, None), (133.4, None, None), (131.9, None, None), (130.6, None, None), (129.0, None, None), (128.7, None, None), (128.6, None, None), (128.5, None, None), (127.0, None, None), (126.6, None, None), (126.4, None, None), (125.5, None, None), (123.6, None, None), (121.1, None, None), (94.5, None, None), (87.7... | 18 | 16 | 16 |
10.1021_acs.orglett.7b02024 | O(C)c1ccc(Nc2cccc3ccccc23)cc1 | 8 | 8 | [0.12410387 0.14980469 0.31013329 0.21660157] | [0.35006896 0.15517579 0.88363977 0.38007813] | 1H NMR | 500 MHz | CDCl3 | 8.03 (m, 1H), 7.88 (m, 1H), 7.53-7.49 (multiple peaks, 2H), 7.47 (d, J = 7.7 Hz, 1H), 7.37 (dd, J = 7.7, 1.0 Hz, 1H), 7.13 (dd, J = 7.7, 1.0 Hz, 1H), 7.08 (d, J = 8.8 Hz, 2H), 6.91 (d, J = 8.8 Hz, 2H), 5.88 (s, 1H), 3.83 (s, 3H) | null | [('m', [], '1H', 8.03, 8.03), ('m', [], '1H', 7.88, 7.88), ('m', [], '2H', 7.53, 7.49), ('d', ['7.7Hz'], '1H', 7.47, 7.47), ('dd', ['7.7Hz', '1.0Hz'], '1H', 7.37, 7.37), ('dd', ['7.7Hz', '1.0Hz'], '1H', 7.13, 7.13), ('d', ['8.8Hz'], '2H', 7.08, 7.08), ('d', ['8.8Hz'], '2H', 6.91, 6.91), ('s', [], '1H', 5.88, 5.88), ('s... | 15 | 11 | 15 |
10.1021_acs.orglett.7b02024 | O(C)c1ccc(Nc2cccc3ccccc23)cc1 | 8 | 8 | [0.12410387 0.14980469 0.31013329 0.21660157] | [0.35006896 0.15517579 0.88363977 0.38007813] | 13C NMR | 125 MHz | CDCl3 | 155.3, 141.1, 137.1, 134.8, 128.8, 126.4, 126.2, 126.1, 125.5, 122.0, 121.3, 121.1, 115.0, 111.9, 55.8 | null | [(155.3, None, None), (141.1, None, None), (137.1, None, None), (134.8, None, None), (128.8, None, None), (126.4, None, None), (126.2, None, None), (126.1, None, None), (125.5, None, None), (122.0, None, None), (121.3, None, None), (121.1, None, None), (115.0, None, None), (111.9, None, None), (55.8, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.7b02024 | O=C(Nc1cccc2ccccc12)c1ccc(F)cc1 | 8 | 8 | [0.11626839 0.40234379 0.29774817 0.46953128] | [0.3503217 0.39882814 0.88313423 0.62070315] | 1H NMR | 500 MHz | CDCl3 | 8.15 (br s, 1H), 8.00-7.96 (multiple peaks, 3H), 7.92-7.86 (multiple peaks, 2H), 7.76 (d, J = 8.2 Hz, 1H), 7.58-7.47 (multiple peaks, 3H), 7.20 (td, J = 8.6, 2.6 Hz, 2H) | null | [('brs', [], '1H', 8.15, 8.15), ('m', [], '3H', 8.0, 7.96), ('m', [], '2H', 7.92, 7.86), ('d', ['8.2Hz'], '1H', 7.76, 7.76), ('m', [], '3H', 7.58, 7.47), ('td', ['8.6Hz', '2.6Hz'], '2H', 7.2, 7.2)] | 12 | 10 | 12 |
10.1021_acs.orglett.7b02024 | O=C(Nc1cccc2ccccc12)c1ccc(F)cc1 | 8 | 8 | [0.11626839 0.40234379 0.29774817 0.46953128] | [0.3503217 0.39882814 0.88313423 0.62070315] | 13C NMR | 125 MHz | CDCl3 | 165.5, 165.2 (d, J = 253.0 Hz), 134.4, 132.4, 131.2 (d, J = 1.9 Hz), 129.8 (d, J = 9.0 Hz), 129.1, 127.8, 126.7, 126.6, 126.3, 126.0, 121.7, 120.9, 116.2 (d, J = 22.1 Hz) | null | [(165.5, None, None), (165.2, 'd', 253.0), (134.4, None, None), (132.4, None, None), (131.2, 'd', 1.9), (129.8, 'd', 9.0), (129.1, None, None), (127.8, None, None), (126.7, None, None), (126.6, None, None), (126.3, None, None), (126.0, None, None), (121.7, None, None), (120.9, None, None), (116.2, 'd', 22.1)] | 17 | 15 | 15 |
10.1021_acs.orglett.7b02024 | COc1ccc(Oc2cccc3ccccc23)cc1 | 8 | 8 | [0.12840074 0.65390631 0.31190259 0.71953128] | [0.35057447 0.63828127 0.8826287 0.84765633] | 1H NMR | 500 MHz | CDCl3 | 8.29 (m, 1H), 7.85 (m, 1H), 7.54-7.49 (multiple peaks, 3H), 7.32 (dd, J = 7.6, 1.0 Hz, 1H), 7.03 (d, J = 9.0 Hz, 2H), 6.78 (d, J = 9.0 Hz, 2H), 6.78 (dd, J = 7.6, 1.0 Hz, 1H), 3.80 (s, 3H) | null | [('m', [], '1H', 8.29, 8.29), ('m', [], '1H', 7.85, 7.85), ('m', [], '3H', 7.54, 7.49), ('dd', ['7.6Hz', '1.0Hz'], '1H', 7.32, 7.32), ('d', ['9.0Hz'], '2H', 7.03, 7.03), ('d', ['9.0Hz'], '2H', 6.78, 6.78), ('dd', ['7.6Hz', '1.0Hz'], '1H', 6.78, 6.78), ('s', [], '3H', 3.8, 3.8)] | 14 | 10 | 14 |
10.1021_acs.orglett.7b02024 | COc1ccc(Oc2cccc3ccccc23)cc1 | 8 | 8 | [0.12840074 0.65390631 0.31190259 0.71953128] | [0.35057447 0.63828127 0.8826287 0.84765633] | 13C NMR | 125 MHz | CDCl3 | 156.1, 154.7, 150.9, 135.0, 127.9, 126.8, 126.6, 126.0, 125.9, 122.6, 122.3, 120.8, 115.1, 111.5, 55.9 | null | [(156.1, None, None), (154.7, None, None), (150.9, None, None), (135.0, None, None), (127.9, None, None), (126.8, None, None), (126.6, None, None), (126.0, None, None), (125.9, None, None), (122.6, None, None), (122.3, None, None), (120.8, None, None), (115.1, None, None), (111.5, None, None), (55.9, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.7b02024 | COc1ccc(Sc2cccc3ccccc23)cc1 | 9 | 9 | [0.12486213 0.0940918 0.30988052 0.16171875] | [0.34905791 0.090625 0.88465084 0.29960939] | 1H NMR | 500 MHz | CDCl3 | 8.38 (dd, J = 7.7, 1.0 Hz, 1H), 7.85 (dd, J = 7.7, 1.0 Hz, 1H), 7.73 (m, 1H), 7.57-7.48 (multiple peaks, 3H), 7.41-7.23 (multiple peaks, 3H), 6.87 (d, J = 8.8 Hz, 2H), 3.80 (s, 3H) | null | [('dd', ['7.7Hz', '1.0Hz'], '1H', 8.38, 8.38), ('dd', ['7.7Hz', '1.0Hz'], '1H', 7.85, 7.85), ('m', [], '1H', 7.73, 7.73), ('m', [], '3H', 7.57, 7.48), ('m', [], '3H', 7.41, 7.23), ('d', ['8.8Hz'], '2H', 6.87, 6.87), ('s', [], '3H', 3.8, 3.8)] | 14 | 10 | 14 |
10.1021_acs.orglett.7b02024 | COc1ccc(Sc2cccc3ccccc23)cc1 | 9 | 9 | [0.12486213 0.0940918 0.30988052 0.16171875] | [0.34905791 0.090625 0.88465084 0.29960939] | 13C NMR | 125 MHz | CDCl3 | 159.6, 134.8, 134.2, 134.1, 134.0, 132.4, 128.7, 127.6, 126.7, 126.5, 125.9, 125.4, 125.1, 115.2, 55.6 | null | [(159.6, None, None), (134.8, None, None), (134.2, None, None), (134.1, None, None), (134.0, None, None), (132.4, None, None), (128.7, None, None), (127.6, None, None), (126.7, None, None), (126.5, None, None), (125.9, None, None), (125.4, None, None), (125.1, None, None), (115.2, None, None), (55.6, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.7b02024 | CC1(C)OB(c2cccc3ccccc23)OC1(C)C | 9 | 9 | [0.1405331 0.32070314 0.27550554 0.39414065] | [0.34931068 0.31875002 0.8841453 0.52812503] | 1H NMR | 500 MHz | CDCl3 | 8.83 (d, J = 8.4 Hz, 1H), 8.14 (d, J = 6.7 Hz, 1H), 7.97 (d, J = 8.1 Hz, 1H), 7.87 (d, J = 8.1 Hz, 1H), 7.58 (m, 1H), 7.53-7.50 (multiple peaks, 2H), 1.46 (s, 12H) | null | [('d', ['8.4Hz'], '1H', 8.83, 8.83), ('d', ['6.7Hz'], '1H', 8.14, 8.14), ('d', ['8.1Hz'], '1H', 7.97, 7.97), ('d', ['8.1Hz'], '1H', 7.87, 7.87), ('m', [], '1H', 7.58, 7.58), ('m', [], '2H', 7.53, 7.5), ('s', [], '12H', 1.46, 1.46)] | 19 | 8 | 19 |
10.1021_acs.orglett.7b02024 | FC(F)(F)c1cccc2ccccc12 | 10 | 10 | [0.16909468 0.5308594 0.27120864 0.59179691] | [0.33667281 0.52382814 0.88465084 0.7207032 ] | 1H NMR | 500 MHz | CDCl3 | 8.24 (m, 1H), 8.03 (d, J = 8.3 Hz, 1H), 7.98-7.90 (multiple peaks, 2H), 7.72-7.39 (multiple peaks, 3H) | null | [('m', [], '1H', 8.24, 8.24), ('d', ['8.3Hz'], '1H', 8.03, 8.03), ('m', [], '2H', 7.98, 7.9), ('m', [], '3H', 7.72, 7.39)] | 7 | 7 | 7 |
10.1021_acs.orglett.7b02024 | FC(F)(F)c1cccc2ccccc12 | 10 | 10 | [0.16909468 0.5308594 0.27120864 0.59179691] | [0.33667281 0.52382814 0.88465084 0.7207032 ] | 13C NMR | 100 MHz | CDCl3 | 134.1, 132.9, 129.1 (q, J = 1.2 Hz), 128.9, 127.8, 126.8, 126.2 (q, J = 29.9 Hz), 125.0 (q, J = 273.4 Hz), 124.8 (q, J = 6.0 Hz), 124.4 (q, J = 2.3 Hz), 124.3 | null | [(134.1, None, None), (132.9, None, None), (129.1, 'q', 1.2), (128.9, None, None), (127.8, None, None), (126.8, None, None), (126.2, 'q', 29.9), (125.0, 'q', 273.4), (124.8, 'q', 6.0), (124.4, 'q', 2.3), (124.3, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.7b02024 | FC(F)(F)c1cccc2ccccc12 | 10 | 10 | [0.16909468 0.5308594 0.27120864 0.59179691] | [0.33667281 0.52382814 0.88465084 0.7207032 ] | 19F NMR | 376 MHz | CDCl3 | -59.7 (s, 3F) | null | [(-59.7, 's', None)] | 3 | 1 | 1 |
10.1021_acs.orglett.7b02024 | CCCCc1ccc(C(F)(F)F)cc1 | 10 | 10 | [0.1405331 0.74843752 0.29951749 0.78906258] | [0.33591454 0.73515628 0.88363977 0.90078127] | 1H NMR | 500 MHz | CDCl3 | 7.51 (d, J = 8.0 Hz, 2H), 7.26 (d, J = 8.0 Hz, 2H), 2.65 (t, J = 7.8 Hz, 2H), 1.60 (tt, J = 7.8, 6.9 Hz, 2H), 1.36 (tq, J = 7.3, 6.9 Hz, 2H), 0.92 (t, J = 7.3 Hz, 3H) | null | [('d', ['8.0Hz'], '2H', 7.51, 7.51), ('d', ['8.0Hz'], '2H', 7.26, 7.26), ('t', ['7.8Hz'], '2H', 2.65, 2.65), ('tt', ['7.8Hz', '6.9Hz'], '2H', 1.6, 1.6), ('tq', ['7.3Hz', '6.9Hz'], '2H', 1.36, 1.36), ('t', ['7.3Hz'], '3H', 0.92, 0.92)] | 13 | 6 | 13 |
10.1021_acs.orglett.7b02024 | CCCCc1ccc(C(F)(F)F)cc1 | 10 | 10 | [0.1405331 0.74843752 0.29951749 0.78906258] | [0.33591454 0.73515628 0.88363977 0.90078127] | 13C NMR | 100 MHz | CDCl3 | 147.0 (q, J = 1.1 Hz), 128.9, 128.0 (q, J = 32.2 Hz), 125.4 (q, J = 3.8 Hz), 124.6 (q, J = 271.7 Hz), 35.7, 33.6, 22.5, 14.1 | null | [(147.0, 'q', 1.1), (128.9, None, None), (128.0, 'q', 32.2), (125.4, 'q', 3.8), (124.6, 'q', 271.7), (35.7, None, None), (33.6, None, None), (22.5, None, None), (14.1, None, None)] | 11 | 9 | 9 |
10.1021_acs.orglett.7b02024 | CCCCc1ccc(C(F)(F)F)cc1 | 10 | 10 | [0.1405331 0.74843752 0.29951749 0.78906258] | [0.33591454 0.73515628 0.88363977 0.90078127] | 19F NMR | 376 MHz | CDCl3 | -62.5 (s, 3F) | null | [(-62.5, 's', None)] | 3 | 1 | 1 |
10.1021_acs.orglett.7b02024 | FC(F)(F)c1ccc(-c2ccccc2)cc1 | 11 | 11 | [0.1251149 0.14472657 0.26514248 0.21035158] | [0.33667281 0.13876954 0.88363977 0.30195315] | 1H NMR | 500 MHz | CDCl3 | 7.71-7.66 (multiple peaks, 4H), 7.63-7.53 (multiple peaks, 2H), 7.52-7.41 (multiple peaks, 3H) | null | [('m', [], '4H', 7.71, 7.66), ('m', [], '2H', 7.63, 7.53), ('m', [], '3H', 7.52, 7.41)] | 9 | 5 | 9 |
10.1021_acs.orglett.7b02024 | FC(F)(F)c1ccc(-c2ccccc2)cc1 | 11 | 11 | [0.1251149 0.14472657 0.26514248 0.21035158] | [0.33667281 0.13876954 0.88363977 0.30195315] | 19F NMR | 376 MHz | CDCl3 | -62.4 (s, 3F) | null | [(-62.4, 's', None)] | 3 | 1 | 1 |
10.1021_acs.orglett.7b02024 | FC(F)(F)c1ccccc1Cc1ccccc1 | 11 | 11 | [0.15494026 0.32714844 0.27348348 0.38457034] | [0.33591454 0.31953128 0.88363977 0.51328127] | 1H NMR | 500 MHz | CDCl3 | 7.70-7.62 (multiple peaks, 2H), 7.47-7.43 (multiple peaks, 2H), 7.34-7.17 (multiple peaks, 5H), 4.22 (s, 2H) | null | [('m', [], '2H', 7.7, 7.62), ('m', [], '2H', 7.47, 7.43), ('m', [], '5H', 7.34, 7.17), ('s', [], '2H', 4.22, 4.22)] | 11 | 8 | 11 |
10.1021_acs.orglett.7b02024 | FC(F)(F)c1ccccc1Cc1ccccc1 | 11 | 11 | [0.15494026 0.32714844 0.27348348 0.38457034] | [0.33591454 0.31953128 0.88363977 0.51328127] | 13C NMR | 125 MHz | CDCl3 | 141.5, 140.1, 139.7 (br), 131.9, 129.4, 128.7, 127.5 (d, J = 32.0 Hz), 126.5, 126.4, 126.1 (q, J = 5.7 Hz), 124.8 (q, J = 274.2 Hz), 38.0 (q, J = 2.2 Hz) | null | [(141.5, None, None), (140.1, None, None), (139.7, None, None), (131.9, None, None), (129.4, None, None), (128.7, None, None), (127.5, 'd', 32.0), (126.5, None, None), (126.4, None, None), (126.1, 'q', 5.7), (124.8, 'q', 274.2), (38.0, 'q', 2.2)] | 14 | 12 | 12 |
10.1021_acs.orglett.7b02024 | FC(F)(F)c1ccccc1Cc1ccccc1 | 11 | 11 | [0.15494026 0.32714844 0.27348348 0.38457034] | [0.33591454 0.31953128 0.88363977 0.51328127] | 19F NMR | 376 MHz | CDCl3 | -59.6 (s, 3F) | null | [(-59.6, 's', None)] | 3 | 1 | 1 |
10.1021_acs.orglett.7b02024 | COC(=O)c1ccc(C(F)(F)F)cc1 | 11 | 11 | [0.14002758 0.5382813 0.28713236 0.6007813 ] | [0.33667281 0.5304688 0.88363977 0.69140633] | 1H NMR | 500 MHz | CDCl3 | 8.15 (d, J = 8.6 Hz, 2H), 7.70 (d, J = 8.6 Hz, 2H), 3.96 (s, 3H) | null | [('d', ['8.6Hz'], '2H', 8.15, 8.15), ('d', ['8.6Hz'], '2H', 7.7, 7.7), ('s', [], '3H', 3.96, 3.96)] | 7 | 3 | 7 |
10.1021_acs.orglett.7b02024 | COC(=O)c1ccc(C(F)(F)F)cc1 | 11 | 11 | [0.14002758 0.5382813 0.28713236 0.6007813 ] | [0.33667281 0.5304688 0.88363977 0.69140633] | 19F NMR | 376 MHz | CDCl3 | -63.2 (s, 3F) | null | [(-63.2, 's', None)] | 3 | 1 | 1 |
10.1002_anie.202100775 | c1ccc(C=C2COC[C@@H]2C[SiH](c2ccccc2)c2ccccc2)cc1 | 1 | 1 | [0.15105939 0.62968753 0.28416839 0.69062504] | [0.14802163 0.70468756 0.84946742 0.86718757] | 1H NMR | 500 MHz | CDCl3 | 7.63 (ddt, J = 8.0, 6.9, 1.6 Hz, 4H), 7.44-7.33 (m, 8H), 7.24-7.23 (m, 1H), 7.12-7.11 (m, 2H), 6.37 (d, J = 2.4 Hz, 1H), 5.00 (dd, J = 4.8, 3.3 Hz, 1H), 4.65-4.61 (m, 2H), 3.98 (dd, J = 8.4, 6.8 Hz, 1H), 3.45-3.42 (m, 1H), 3.04-2.98 (m, 1H), 1.73 (dt, J = 14.9, 4.7 Hz, 1H), 1.37 (ddd, J = 14.9, 10.1, 3.3 Hz, 1H) | null | [('ddt', ['8.0Hz', '6.9Hz', '1.6Hz'], '4H', 7.63, 7.63), ('m', [], '8H', 7.44, 7.33), ('m', [], '1H', 7.24, 7.23), ('m', [], '2H', 7.12, 7.11), ('d', ['2.4Hz'], '1H', 6.37, 6.37), ('dd', ['4.8Hz', '3.3Hz'], '1H', 5.0, 5.0), ('m', [], '2H', 4.65, 4.61), ('dd', ['8.4Hz', '6.8Hz'], '1H', 3.98, 3.98), ('m', [], '1H', 3.45,... | 24 | 12 | 24 |
10.1002_anie.202100775 | c1ccc(C=C2COC[C@@H]2C[SiH](c2ccccc2)c2ccccc2)cc1 | 1 | 1 | [0.15105939 0.62968753 0.28416839 0.69062504] | [0.14802163 0.70468756 0.84946742 0.86718757] | 13C NMR | 126 MHz | CDCl3 | 147.0, 137.4, 135.2, 135.2, 134.1, 133.9, 130.0, 129.9, 128.6, 128.3, 128.3, 128.1, 126.7, 120.5, 73.9, 70.1, 41.9, 15.6 | null | [(147.0, None, None), (137.4, None, None), (135.2, None, None), (135.2, None, None), (134.1, None, None), (133.9, None, None), (130.0, None, None), (129.9, None, None), (128.6, None, None), (128.3, None, None), (128.3, None, None), (128.1, None, None), (126.7, None, None), (120.5, None, None), (73.9, None, None), (70.1... | 24 | 14 | 18 |
10.1002_anie.202100775 | c1ccc(C=C2COC[C@@H]2C[SiH](c2ccccc2)c2ccccc2)cc1 | 1 | 1 | [0.15105939 0.62968753 0.28416839 0.69062504] | [0.14802163 0.70468756 0.84946742 0.86718757] | 29Si NMR | 99 MHz | CDCl3 | -15.7 | null | [(-15.7, None, None)] | 1 | 1 | 1 |
10.1002_anie.202100775 | [SiH](C[C@H]1COC2(CCC2)/C1=C\c1ccccc1)(c1ccccc1)c1ccccc1 | 2 | 2 | [0.15078323 0.30078127 0.28637767 0.36015628] | [0.14912627 0.37617188 0.85057205 0.55351565] | 1H NMR | 500 MHz | CDCl3 | 7.64 (ddt, J = 7.8, 6.3, 1.7 Hz, 4H), 7.47-7.40 (m, 6H), 7.39-7.35 (m, 2H), 7.31-7.28 (m, 3H), 6.58 (d, J = 2.0 Hz, 1H), 5.01 (dd, J = 4.9, 3.1 Hz, 1H), 3.92 (dd, J = 8.6, 6.9 Hz, 1H), 3.42 (dd, J = 8.6, 7.3 Hz, 1H), 2.96 (dtdd, J = 9.4, 6.9, 4.5, 2.1 Hz, 1H), 2.38-2.34 (m, 2H), 2.22-2.14 (m, 2H), 1.78-1.72 (m, 1H), 1.... | null | [('ddt', ['7.8Hz', '6.3Hz', '1.7Hz'], '4H', 7.64, 7.64), ('m', [], '6H', 7.47, 7.4), ('m', [], '2H', 7.39, 7.35), ('m', [], '3H', 7.31, 7.28), ('d', ['2.0Hz'], '1H', 6.58, 6.58), ('dd', ['4.9Hz', '3.1Hz'], '1H', 5.01, 5.01), ('dd', ['8.6Hz', '6.9Hz'], '1H', 3.92, 3.92), ('dd', ['8.6Hz', '7.3Hz'], '1H', 3.42, 3.42), ('d... | 28 | 13 | 28 |
10.1002_anie.202100775 | [SiH](C[C@H]1COC2(CCC2)/C1=C\c1ccccc1)(c1ccccc1)c1ccccc1 | 2 | 2 | [0.15078323 0.30078127 0.28637767 0.36015628] | [0.14912627 0.37617188 0.85057205 0.55351565] | 29Si NMR | 99 MHz | CDCl3 | -15.9 | null | [(-15.9, None, None)] | 1 | 1 | 1 |
10.1002_anie.202100775 | [SiH](C[C@H]1COC2(CCCC2)/C1=C\c1ccccc1)(c1ccccc1)c1ccccc1 | 2 | 2 | [0.1516117 0.78789065 0.29217701 0.85000001] | [0.14857395 0.86562501 0.84946742 0.91406257] | 1H NMR | 500 MHz | CDCl3 | 7.66-7.63 (m, 4H), 7.43 (dq, J = 13.6, 6.4 Hz, 6H), 7.32 (p, J = 7.4 Hz, 2H), 7.23 (t, J = 7.2 Hz, 1H), 7.16 (d, J = 7.5 Hz, 2H), 6.48 (d, J = 2.0 Hz, 1H), 5.02 (t, J = 4.0 Hz, 1H), 3.90 (dd, J = 8.7, 6.7 Hz, 1H), 3.41 (t, J = 8.0 Hz, 1H), 3.05-2.95 (m, 1H), 1.92-1.76 (m, 3H), 1.76-1.58 (m, 5H), 1.51-1.48 (m, 1H), 1.47... | null | [('m', [], '4H', 7.66, 7.63), ('dq', ['13.6Hz', '6.4Hz'], '6H', 7.43, 7.43), ('p', ['7.4Hz'], '2H', 7.32, 7.32), ('t', ['7.2Hz'], '1H', 7.23, 7.23), ('d', ['7.5Hz'], '2H', 7.16, 7.16), ('d', ['2.0Hz'], '1H', 6.48, 6.48), ('t', ['4.0Hz'], '1H', 5.02, 5.02), ('dd', ['8.7Hz', '6.7Hz'], '1H', 3.9, 3.9), ('t', ['8.0Hz'], '1... | 30 | 13 | 30 |
10.1002_anie.202100775 | [SiH](C[C@H]1COC2(CCCC2)/C1=C\c1ccccc1)(c1ccccc1)c1ccccc1 | 2 | 2 | [0.1516117 0.78789065 0.29217701 0.85000001] | [0.14857395 0.86562501 0.84946742 0.91406257] | 29Si NMR | 99 MHz | CDCl3 | -15.6 | null | [(-15.6, None, None)] | 1 | 1 | 1 |
10.1002_anie.202100775 | c1(/C=C2\CC(C(OC)=O)(C(OC)=O)C[C@@H]2C[SiH](c2ccccc2)c2ccccc2)ccccc1 | 4 | 4 | [0.15326867 0.60234378 0.35017058 0.66171881] | [0.14802163 0.68593751 0.85001971 0.86875006] | 1H NMR | 500 MHz | CDCl3 | 7.66-7.62 (m, 4H), 7.45-7.39 (m, 6H), 7.37-7.34 (m, 2H), 7.29 (d, J = 7.2 Hz, 2H), 7.22 (t, J = 7.3 Hz, 1H), 6.35 (d, J = 2.3 Hz, 1H), 5.05 (dd, J = 5.4, 2.6 Hz, 1H), 3.73 (s, 3H), 3.65 (s, 3H), 3.40 (d, J = 17.6 Hz, 1H), 3.20 (dt, J = 17.6, 2.5 Hz, 1H), 2.86-2.84 (m, 1H), 2.71-2.67 (m, 1H), 1.89 (dd, J = 12.6, 11.6 Hz... | null | [('m', [], '4H', 7.66, 7.62), ('m', [], '6H', 7.45, 7.39), ('m', [], '2H', 7.37, 7.34), ('d', ['7.2Hz'], '2H', 7.29, 7.29), ('t', ['7.3Hz'], '1H', 7.22, 7.22), ('d', ['2.3Hz'], '1H', 6.35, 6.35), ('dd', ['5.4Hz', '2.6Hz'], '1H', 5.05, 5.05), ('s', [], '3H', 3.73, 3.73), ('s', [], '3H', 3.65, 3.65), ('d', ['17.6Hz'], '1... | 30 | 13 | 30 |
10.1002_anie.202100775 | c1(/C=C2\CC(C(OC)=O)(C(OC)=O)C[C@@H]2C[SiH](c2ccccc2)c2ccccc2)ccccc1 | 4 | 4 | [0.15326867 0.60234378 0.35017058 0.66171881] | [0.14802163 0.68593751 0.85001971 0.86875006] | 29Si NMR | 99 MHz | CDCl3 | -15.8 | null | [(-15.8, None, None)] | 1 | 1 | 1 |
10.1002_anie.202100775 | [SiH](C[C@H]1CC(C#N)(C#N)C/C1=C\c1ccccc1)(c1ccccc1)c1ccccc1 | 5 | 5 | [0.1529925 0.28183596 0.32144995 0.34160159] | [0.14857395 0.3621094 0.85167668 0.54726564] | 1H NMR | 500 MHz | CDCl3 | 7.66-7.64 (m, 4H), 7.50-7.44 (m, 5H), 7.44-7.39 (m, 3H), 7.35-7.29 (m, 1H), 7.20 (dd, J = 7.3, 1.6 Hz, 2H), 6.57 (d, J = 2.5 Hz, 1H), 5.06 (dd, J = 4.5, 3.3 Hz, 1H), 3.49 (dt, J = 17.0, 2.1 Hz, 1H), 3.26 (dt, J = 16.9, 2.7 Hz, 1H), 3.18 (dq, J = 7.3, 3.4 Hz, 1H), 2.70 (ddd, J = 12.8, 7.0, 1.6 Hz, 1H), 2.04 (dd, J = 12.... | null | [('m', [], '4H', 7.66, 7.64), ('m', [], '5H', 7.5, 7.44), ('m', [], '3H', 7.44, 7.39), ('m', [], '1H', 7.35, 7.29), ('dd', ['7.3Hz', '1.6Hz'], '2H', 7.2, 7.2), ('d', ['2.5Hz'], '1H', 6.57, 6.57), ('dd', ['4.5Hz', '3.3Hz'], '1H', 5.06, 5.06), ('dt', ['17.0Hz', '2.1Hz'], '1H', 3.49, 3.49), ('dt', ['16.9Hz', '2.7Hz'], '1H... | 24 | 12 | 24 |
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