Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_ol202090a | C(=O)[C@H](C)C1c2ccccc2Oc2ccccc21 | 1 | 1 | [0.14967859 0.82031257 0.27864519 0.89062507] | [0.22534636 0.89531253 0.75391614 0.91093753] | 13C NMR | 100 MHz | CDCl3 | 203.7, 153.0, 152.8, 128.9, 128.5, 128.3, 128.1, 123.5, 123.4, 123.2, 121.4, 116.6, 55.7, 39.6, 9.3 | null | [(203.7, None, None), (153.0, None, None), (152.8, None, None), (128.9, None, None), (128.5, None, None), (128.3, None, None), (128.1, None, None), (123.5, None, None), (123.4, None, None), (123.2, None, None), (121.4, None, None), (116.6, None, None), (55.7, None, None), (39.6, None, None), (9.3, None, None)] | 16 | 10 | 15 |
10.1021_ol202090a | C(=O)[C@H](CC)C1c2ccccc2Oc2ccccc21 | 2 | 2 | [0.14995474 0.31054688 0.27864519 0.38007813] | [0.14802163 0.38593751 0.84946742 0.58515629] | 1H NMR | 400 MHz | CDCl3 | 9.64 (d, J = 2.4 Hz, 1H), 7.26-7.20 (m, 3H), 7.12-7.03 (m, 5H), 4.46 (d, J = 4.4 Hz, 1H), 2.47-2.42 (m, 1H), 1.57-1.39 (m, 2H), 0.82 (t, J = 7.4 Hz, 3H) | null | [('d', ['2.4Hz'], '1H', 9.64, 9.64), ('m', [], '3H', 7.26, 7.2), ('m', [], '5H', 7.12, 7.03), ('d', ['4.4Hz'], '1H', 4.46, 4.46), ('m', [], '1H', 2.47, 2.42), ('m', [], '2H', 1.57, 1.39), ('t', ['7.4Hz'], '3H', 0.82, 0.82)] | 16 | 9 | 16 |
10.1021_ol202090a | C(=O)[C@H](CC)C1c2ccccc2Oc2ccccc21 | 2 | 2 | [0.14995474 0.31054688 0.27864519 0.38007813] | [0.14802163 0.38593751 0.84946742 0.58515629] | 13C NMR | 100 MHz | CDCl3 | 204.5, 152.9, 152.9, 128.9, 128.6, 128.3, 128.2, 123.5, 123.3, 123.1, 122.1, 116.7, 116.6, 62.3, 39.9, 18.6, 12.0 | null | [(204.5, None, None), (152.9, None, None), (152.9, None, None), (128.9, None, None), (128.6, None, None), (128.3, None, None), (128.2, None, None), (123.5, None, None), (123.3, None, None), (123.1, None, None), (122.1, None, None), (116.7, None, None), (116.6, None, None), (62.3, None, None), (39.9, None, None), (18.6,... | 17 | 11 | 17 |
10.1021_ol202090a | C(=O)[C@H](CCC)C1c2ccccc2Oc2ccccc21 | 2 | 2 | [0.14967859 0.62460943 0.27892136 0.69570314] | [0.14857395 0.70078131 0.85001971 0.90078126] | 1H NMR | 400 MHz | CDCl3 | 9.63 (d, J = 2.4 Hz, 1H), 7.26-7.20 (m, 3H), 7.12-7.03 (m, 5H), 4.46 (d, J = 4.4 Hz, 1H), 2.55-2.50 (m, 1H), 1.55-1.04 (m, 4H), 0.78 (t, J = 7.2 Hz, 3H) | null | [('d', ['2.4Hz'], '1H', 9.63, 9.63), ('m', [], '3H', 7.26, 7.2), ('m', [], '5H', 7.12, 7.03), ('d', ['4.4Hz'], '1H', 4.46, 4.46), ('m', [], '1H', 2.55, 2.5), ('m', [], '4H', 1.55, 1.04), ('t', ['7.2Hz'], '3H', 0.78, 0.78)] | 18 | 10 | 18 |
10.1021_ol202090a | C(=O)[C@H](CCC)C1c2ccccc2Oc2ccccc21 | 2 | 2 | [0.14967859 0.62460943 0.27892136 0.69570314] | [0.14857395 0.70078131 0.85001971 0.90078126] | 13C NMR | 100 MHz | CDCl3 | 204.6, 152.9, 152.8, 128.9, 128.6, 128.3, 128.2, 123.5, 123.3, 123.0, 122.0, 116.7, 116.6, 60.4, 40.0, 27.4, 20.6, 13.9 | null | [(204.6, None, None), (152.9, None, None), (152.8, None, None), (128.9, None, None), (128.6, None, None), (128.3, None, None), (128.2, None, None), (123.5, None, None), (123.3, None, None), (123.0, None, None), (122.0, None, None), (116.7, None, None), (116.6, None, None), (60.4, None, None), (40.0, None, None), (27.4,... | 18 | 12 | 18 |
10.1021_ol202090a | CCCCC[C@H](C=O)C1c2ccccc2Oc2ccccc21 | 3 | 3 | [0.14967859 0.14375001 0.32034532 0.21328126] | [0.1474693 0.21914064 0.84946742 0.4371094 ] | 1H NMR | 400 MHz | CDCl3 | 9.63 (d, J = 2.8 Hz, 1H), 7.26-7.20 (m, 3H), 7.12-7.04 (m, 5H), 4.47 (d, J = 4.8 Hz, 1H), 2.54-2.49 (m, 1H), 1.54-1.46 (m, 1H), 1.39-1.11 (m, 7H), 0.80 (t, J = 7.0 Hz, 3H) | null | [('d', ['2.8Hz'], '1H', 9.63, 9.63), ('m', [], '3H', 7.26, 7.2), ('m', [], '5H', 7.12, 7.04), ('d', ['4.8Hz'], '1H', 4.47, 4.47), ('m', [], '1H', 2.54, 2.49), ('m', [], '1H', 1.54, 1.46), ('m', [], '7H', 1.39, 1.11), ('t', ['7.0Hz'], '3H', 0.8, 0.8)] | 22 | 12 | 22 |
10.1021_ol202090a | CCCCC[C@H](C=O)C1c2ccccc2Oc2ccccc21 | 3 | 3 | [0.14967859 0.14375001 0.32034532 0.21328126] | [0.1474693 0.21914064 0.84946742 0.4371094 ] | 13C NMR | 100 MHz | CDCl3 | 204.6, 152.9, 152.9, 128.9, 128.7, 128.3, 128.2, 123.5, 123.3, 123.1, 122.1, 116.7, 116.6, 60.6, 40.0, 31.6, 27.1, 25.3, 22.3, 13.9 | null | [(204.6, None, None), (152.9, None, None), (152.9, None, None), (128.9, None, None), (128.7, None, None), (128.3, None, None), (128.2, None, None), (123.5, None, None), (123.3, None, None), (123.1, None, None), (122.1, None, None), (116.7, None, None), (116.6, None, None), (60.6, None, None), (40.0, None, None), (31.6,... | 20 | 14 | 20 |
10.1021_ol202090a | CCCCCC[C@H](C=O)C1c2ccccc2Oc2ccccc21 | 3 | 3 | [0.14912627 0.47695314 0.34078113 0.54726564] | [0.14802163 0.55195317 0.84946742 0.76992189] | 1H NMR | 400 MHz | CDCl3 | 9.63 (d, J = 2.4 Hz, 1H), 7.27-7.20 (m, 3H), 7.12-7.03 (m, 5H), 4.46 (d, J = 4.4 Hz, 1H), 2.54-2.49 (m, 1H), 1.54-1.11 (m, 10H), 0.82 (t, J = 7.0 Hz, 3H) | null | [('d', ['2.4Hz'], '1H', 9.63, 9.63), ('m', [], '3H', 7.27, 7.2), ('m', [], '5H', 7.12, 7.03), ('d', ['4.4Hz'], '1H', 4.46, 4.46), ('m', [], '1H', 2.54, 2.49), ('m', [], '10H', 1.54, 1.11), ('t', ['7.0Hz'], '3H', 0.82, 0.82)] | 24 | 13 | 24 |
10.1021_ol202090a | CCCCCC[C@H](C=O)C1c2ccccc2Oc2ccccc21 | 3 | 3 | [0.14912627 0.47695314 0.34078113 0.54726564] | [0.14802163 0.55195317 0.84946742 0.76992189] | 13C NMR | 100 MHz | CDCl3 | 204.6, 152.9, 152.9, 128.9, 128.7, 128.3, 128.2, 123.5, 123.3, 123.1, 122.1, 116.7, 116.6, 60.6, 40.0, 31.4, 29.0, 27.4, 25.3, 22.4, 13.9 | null | [(204.6, None, None), (152.9, None, None), (152.9, None, None), (128.9, None, None), (128.7, None, None), (128.3, None, None), (128.2, None, None), (123.5, None, None), (123.3, None, None), (123.1, None, None), (122.1, None, None), (116.7, None, None), (116.6, None, None), (60.6, None, None), (40.0, None, None), (31.4,... | 21 | 15 | 21 |
10.1021_ol202090a | C(=O)[C@H](C(C)C)C1c2ccccc2Oc2ccccc21 | 3 | 4 | [0.14995474 0.81171879 0.27919751 0.89609381] | [0.14802163 0.08906251 0.85057205 0.30703126] | 1H NMR | 400 MHz | CDCl3 | 9.51 (d, J = 4.0 Hz, 1H), 7.26-7.22 (m, 4H), 7.12-7.05 (m, 4H), 4.49 (d, J = 6.0 Hz, 1H), 2.32-2.28 (m, 1H), 2.04-1.92 (m, 1H), 1.11 (d, J = 7.2 Hz, 3H), 0.90 (d, J = 6.8 Hz, 3H) | null | [('d', ['4.0Hz'], '1H', 9.51, 9.51), ('m', [], '4H', 7.26, 7.22), ('m', [], '4H', 7.12, 7.05), ('d', ['6.0Hz'], '1H', 4.49, 4.49), ('m', [], '1H', 2.32, 2.28), ('m', [], '1H', 2.04, 1.92), ('d', ['7.2Hz'], '3H', 1.11, 1.11), ('d', ['6.8Hz'], '3H', 0.9, 0.9)] | 18 | 9 | 18 |
10.1021_ol202090a | C(=O)[C@H](C(C)C)C1c2ccccc2Oc2ccccc21 | 3 | 4 | [0.14995474 0.81171879 0.27919751 0.89609381] | [0.14802163 0.08906251 0.85057205 0.30703126] | 13C NMR | 100 MHz | CDCl3 | 204.5, 153.2, 152.9, 128.8, 128.7, 128.2, 128.2, 124.0, 123.5, 123.3, 123.1, 116.8, 116.8, 66.3, 38.2, 26.1, 21.7, 19.3 | null | [(204.5, None, None), (153.2, None, None), (152.9, None, None), (128.8, None, None), (128.7, None, None), (128.2, None, None), (128.2, None, None), (124.0, None, None), (123.5, None, None), (123.3, None, None), (123.1, None, None), (116.8, None, None), (116.8, None, None), (66.3, None, None), (38.2, None, None), (26.1,... | 18 | 11 | 18 |
10.1021_ol202090a | [C@H](C=O)(CC=C)C1c2ccccc2Oc2ccccc21 | 4 | 4 | [0.14967859 0.34726565 0.27836902 0.4167969 ] | [0.14802163 0.42265628 0.84946742 0.64140628] | 1H NMR | 400 MHz | CDCl3 | 9.63 (d, J = 2.0 Hz, 1H), 7.28-7.22 (m, 3H), 7.14-7.04 (m, 5H), 5.67-5.56 (m, 1H), 4.99-4.95 (m, 2H), 4.55 (d, J = 4.0 Hz, 1H), 2.70-2.64 (m, 1H), 2.30-2.12 (m, 2H) | null | [('d', ['2.0Hz'], '1H', 9.63, 9.63), ('m', [], '3H', 7.28, 7.22), ('m', [], '5H', 7.14, 7.04), ('m', [], '1H', 5.67, 5.56), ('m', [], '2H', 4.99, 4.95), ('d', ['4.0Hz'], '1H', 4.55, 4.55), ('m', [], '1H', 2.7, 2.64), ('m', [], '2H', 2.3, 2.12)] | 16 | 10 | 16 |
10.1021_ol202090a | [C@H](C=O)(CC=C)C1c2ccccc2Oc2ccccc21 | 4 | 4 | [0.14967859 0.34726565 0.27836902 0.4167969 ] | [0.14802163 0.42265628 0.84946742 0.64140628] | 13C NMR | 100 MHz | CDCl3 | 203.9, 152.9, 152.9, 135.0, 128.9, 128.7, 128.4, 128.3, 123.6, 123.5, 122.7, 121.9, 117.3, 116.8, 116.7, 59.9, 39.3, 29.6 | null | [(203.9, None, None), (152.9, None, None), (152.9, None, None), (135.0, None, None), (128.9, None, None), (128.7, None, None), (128.4, None, None), (128.3, None, None), (123.6, None, None), (123.5, None, None), (122.7, None, None), (121.9, None, None), (117.3, None, None), (116.8, None, None), (116.7, None, None), (59.... | 18 | 12 | 18 |
10.1021_ol202090a | C(c1ccccc1)[C@H](C=O)C1c2ccccc2Oc2ccccc21 | 4 | 4 | [0.14967859 0.68046878 0.27836902 0.75078128] | [0.14691699 0.75703129 0.84946742 0.90078126] | 1H NMR | 400 MHz | CDCl3 | 9.65 (d, J = 1.6 Hz, 1H), 7.29-7.06 (m, 11H), 6.96 (d, J = 7.2 Hz, 2H), 4.59 (d, J = 4.0 Hz, 1H), 3.01-2.96 (m, 1H), 2.83-2.67 (m, 2H) | null | [('d', ['1.6Hz'], '1H', 9.65, 9.65), ('m', [], '11H', 7.29, 7.06), ('d', ['7.2Hz'], '2H', 6.96, 6.96), ('d', ['4.0Hz'], '1H', 4.59, 4.59), ('m', [], '1H', 3.01, 2.96), ('m', [], '2H', 2.83, 2.67)] | 18 | 11 | 18 |
10.1021_ol202090a | C(c1ccccc1)[C@H](C=O)C1c2ccccc2Oc2ccccc21 | 4 | 4 | [0.14967859 0.68046878 0.27836902 0.75078128] | [0.14691699 0.75703129 0.84946742 0.90078126] | 13C NMR | 100 MHz | CDCl3 | 203.5, 152.9, 152.9, 138.7, 129.0, 128.8, 128.6, 128.5, 128.4, 126.3, 123.7, 123.5, 122.6, 121.7, 116.8, 116.8, 62.4, 39.5, 31.2 | null | [(203.5, None, None), (152.9, None, None), (152.9, None, None), (138.7, None, None), (129.0, None, None), (128.8, None, None), (128.6, None, None), (128.5, None, None), (128.4, None, None), (126.3, None, None), (123.7, None, None), (123.5, None, None), (122.6, None, None), (121.7, None, None), (116.8, None, None), (116... | 22 | 14 | 19 |
10.1021_ol202090a | COc1ccc(C[C@H](C=O)C2c3ccccc3Oc3ccccc32)cc1 | 5 | 5 | [0.15133554 0.18681642 0.35514144 0.26250001] | [0.14802163 0.27421876 0.84946742 0.51171879] | 1H NMR | 400 MHz | CDCl3 | 9.64 (d, J = 2.0 Hz, 1H), 7.29-7.25 (m, 3H), 7.15-7.06 (m, 5H), 6.90 (d, J = 8.8 Hz, 2H), 6.74 (d, J = 8.8 Hz, 2H), 4.58 (d, J = 4.0 Hz, 1H), 3.73 (s, 3H), 2.96-2.91 (m, 1H), 2.77-2.62 (m, 2H) | null | [('d', ['2.0Hz'], '1H', 9.64, 9.64), ('m', [], '3H', 7.29, 7.25), ('m', [], '5H', 7.15, 7.06), ('d', ['8.8Hz'], '2H', 6.9, 6.9), ('d', ['8.8Hz'], '2H', 6.74, 6.74), ('d', ['4.0Hz'], '1H', 4.58, 4.58), ('s', [], '3H', 3.73, 3.73), ('m', [], '1H', 2.96, 2.91), ('m', [], '2H', 2.77, 2.62)] | 20 | 11 | 20 |
10.1021_ol202090a | COc1ccc(C[C@H](C=O)C2c3ccccc3Oc3ccccc32)cc1 | 5 | 5 | [0.15133554 0.18681642 0.35514144 0.26250001] | [0.14802163 0.27421876 0.84946742 0.51171879] | 13C NMR | 100 MHz | CDCl3 | 203.8, 158.1, 152.9, 152.9, 130.6, 129.8, 129.0, 128.6, 128.5, 128.4, 123.6, 123.5, 122.7, 121.8, 116.8, 116.8, 113.9, 62.6, 55.2, 39.5, 30.4 | null | [(203.8, None, None), (158.1, None, None), (152.9, None, None), (152.9, None, None), (130.6, None, None), (129.8, None, None), (129.0, None, None), (128.6, None, None), (128.5, None, None), (128.4, None, None), (123.6, None, None), (123.5, None, None), (122.7, None, None), (121.8, None, None), (116.8, None, None), (116... | 23 | 15 | 21 |
10.1021_ol202090a | C(=O)[C@H](Cc1ccc(C)cc1)C1c2ccccc2Oc2ccccc21 | 5 | 5 | [0.18019424 0.55703126 0.35458912 0.6328125 ] | [0.14802163 0.64453125 0.84946742 0.88203129] | 1H NMR | 400 MHz | CDCl3 | 9.64 (d, J = 1.6 Hz, 1H), 7.29-7.25 (m, 3H), 7.14-7.05 (m, 5H), 7.01 (d, J = 8.0 Hz, 2H), 6.88 (d, J = 8.0 Hz, 2H), 4.58 (d, J = 3.6 Hz, 1H), 2.98-2.93 (m, 1H), 2.79-2.64 (m, 2H), 2.26 (s, 3H) | null | [('d', ['1.6Hz'], '1H', 9.64, 9.64), ('m', [], '3H', 7.29, 7.25), ('m', [], '5H', 7.14, 7.05), ('d', ['8.0Hz'], '2H', 7.01, 7.01), ('d', ['8.0Hz'], '2H', 6.88, 6.88), ('d', ['3.6Hz'], '1H', 4.58, 4.58), ('m', [], '1H', 2.98, 2.93), ('m', [], '2H', 2.79, 2.64), ('s', [], '3H', 2.26, 2.26)] | 20 | 11 | 20 |
10.1021_ol202090a | C(=O)[C@H](Cc1ccc(C)cc1)C1c2ccccc2Oc2ccccc21 | 5 | 5 | [0.18019424 0.55703126 0.35458912 0.6328125 ] | [0.14802163 0.64453125 0.84946742 0.88203129] | 13C NMR | 100 MHz | CDCl3 | 203.7, 152.9, 152.9, 135.8, 135.5, 129.2, 129.0, 128.7, 128.5, 128.4, 123.6, 123.5, 122.7, 121.8, 116.8, 116.8, 62.4, 39.5, 30.8, 20.9 | null | [(203.7, None, None), (152.9, None, None), (152.9, None, None), (135.8, None, None), (135.5, None, None), (129.2, None, None), (129.0, None, None), (128.7, None, None), (128.5, None, None), (128.4, None, None), (123.6, None, None), (123.5, None, None), (122.7, None, None), (121.8, None, None), (116.8, None, None), (116... | 23 | 15 | 20 |
10.1021_ol202090a | c1([N+](=O)[O-])ccccc1C[C@@H](C=O)C1c2ccccc2Oc2ccccc21 | 6 | 6 | [0.14995474 0.11171876 0.30570885 0.20878907] | [0.14857395 0.21835938 0.84946742 0.45507816] | 1H NMR | 400 MHz | CDCl3 | 9.60 (s, 1H), 7.84 (d, J = 8.0 Hz, 1H), 7.37 (t, J = 7.6 Hz, 1H), 7.27-7.22 (m, 5H), 7.15-7.07 (m, 5H), 4.64 (d, J = 2.8 Hz, 1H), 3.12-3.05 (m, 3H) | null | [('s', [], '1H', 9.6, 9.6), ('d', ['8.0Hz'], '1H', 7.84, 7.84), ('t', ['7.6Hz'], '1H', 7.37, 7.37), ('m', [], '5H', 7.27, 7.22), ('m', [], '5H', 7.15, 7.07), ('d', ['2.8Hz'], '1H', 4.64, 4.64), ('m', [], '3H', 3.12, 3.05)] | 17 | 12 | 17 |
10.1021_ol202090a | c1([N+](=O)[O-])ccccc1C[C@@H](C=O)C1c2ccccc2Oc2ccccc21 | 6 | 6 | [0.14995474 0.11171876 0.30570885 0.20878907] | [0.14857395 0.21835938 0.84946742 0.45507816] | 13C NMR | 100 MHz | CDCl3 | 202.3, 152.7, 152.6, 149.0, 134.3, 133.2, 133.0, 129.0, 128.7, 128.6, 127.6, 125.0, 123.7, 121.8, 121.7, 116.8, 116.8, 61.4, 40.5, 29.9 | null | [(202.3, None, None), (152.7, None, None), (152.6, None, None), (149.0, None, None), (134.3, None, None), (133.2, None, None), (133.0, None, None), (129.0, None, None), (128.7, None, None), (128.6, None, None), (127.6, None, None), (125.0, None, None), (123.7, None, None), (121.8, None, None), (121.7, None, None), (116... | 22 | 16 | 20 |
10.1021_ol202090a | CCCC[C@H](C=O)C1c2ccccc2Sc2ccccc21 | 6 | 6 | [0.1488501 0.49531254 0.3004618 0.56562504] | [0.14802163 0.57109378 0.85057205 0.78750001] | 1H NMR | 400 MHz | CDCl3 | 9.51 (d, J = 3.2 Hz, 1H), 7.45-7.41 (m, 2H), 7.29-7.17 (m, 6H), 4.30 (d, J = 9.6 Hz, 1H), 3.10-3.03 (m, 1H), 1.59-1.50 (m, 1H), 1.32-1.10 (m, 5H), 0.76 (t, J = 7.0 Hz, 3H) | null | [('d', ['3.2Hz'], '1H', 9.51, 9.51), ('m', [], '2H', 7.45, 7.41), ('m', [], '6H', 7.29, 7.17), ('d', ['9.6Hz'], '1H', 4.3, 4.3), ('m', [], '1H', 3.1, 3.03), ('m', [], '1H', 1.59, 1.5), ('m', [], '5H', 1.32, 1.1), ('t', ['7.0Hz'], '3H', 0.76, 0.76)] | 20 | 11 | 20 |
10.1021_ol202090a | CCCC[C@H](C=O)C1c2ccccc2Sc2ccccc21 | 6 | 6 | [0.1488501 0.49531254 0.3004618 0.56562504] | [0.14802163 0.57109378 0.85057205 0.78750001] | 13C NMR | 100 MHz | CDCl3 | 204.2, 135.7, 135.3, 133.2, 133.1, 130.0, 129.5, 127.5, 127.3, 127.0, 126.6, 126.3, 50.9, 49.8, 28.9, 27.9, 22.5, 13.6 | null | [(204.2, None, None), (135.7, None, None), (135.3, None, None), (133.2, None, None), (133.1, None, None), (130.0, None, None), (129.5, None, None), (127.5, None, None), (127.3, None, None), (127.0, None, None), (126.6, None, None), (126.3, None, None), (50.9, None, None), (49.8, None, None), (28.9, None, None), (27.9, ... | 19 | 13 | 18 |
10.1021_ol202090a | CCCC[C@H](C=O)C1c2ccccc2N(C)c2ccccc21 | 7 | 7 | [0.14967859 0.09003907 0.30073797 0.17402344] | [0.1474693 0.18203126 0.84836274 0.41875003] | 1H NMR | 400 MHz | CDCl3 | 9.36 (d, J = 4.0 Hz, 1H), 7.26-7.21 (m, 2H), 7.18-7.13 (m, 2H), 6.99-6.92 (m, 4H), 4.21 (d, J = 6.8 Hz, 1H), 3.37 (s, 3H), 2.47-2.41 (m, 1H), 1.59-1.51 (m, 1H), 1.43-1.08 (m, 5H), 0.81 (t, J = 7.0 Hz, 3H) | null | [('d', ['4.0Hz'], '1H', 9.36, 9.36), ('m', [], '2H', 7.26, 7.21), ('m', [], '2H', 7.18, 7.13), ('m', [], '4H', 6.99, 6.92), ('d', ['6.8Hz'], '1H', 4.21, 4.21), ('s', [], '3H', 3.37, 3.37), ('m', [], '1H', 2.47, 2.41), ('m', [], '1H', 1.59, 1.51), ('m', [], '5H', 1.43, 1.08), ('t', ['7.0Hz'], '3H', 0.81, 0.81)] | 23 | 12 | 23 |
10.1021_ol202090a | CCCC[C@H](C=O)C1c2ccccc2N(C)c2ccccc21 | 7 | 7 | [0.14967859 0.09003907 0.30073797 0.17402344] | [0.1474693 0.18203126 0.84836274 0.41875003] | 13C NMR | 100 MHz | CDCl3 | 204.3, 143.1, 143.0, 128.6, 128.5, 127.6, 127.5, 124.8, 124.2, 120.9, 120.7, 112.5, 112.4, 57.7, 45.3, 32.9, 29.3, 26.7, 22.6, 13.7 | null | [(204.3, None, None), (143.1, None, None), (143.0, None, None), (128.6, None, None), (128.5, None, None), (127.6, None, None), (127.5, None, None), (124.8, None, None), (124.2, None, None), (120.9, None, None), (120.7, None, None), (112.5, None, None), (112.4, None, None), (57.7, None, None), (45.3, None, None), (32.9,... | 20 | 14 | 20 |
10.1021_acs.orglett.2c00334 | CC(C)C(C#N)[Si](C)(C)C | 2 | 2 | [0.15078323 0.29375001 0.22866027 0.34453128] | [0.14691699 0.40000002 0.84725811 0.44062501] | 1H NMR | 400 MHz | CDCl3 | 2.05-1.89 (m, 1H), 1.77 (d, J = 4.3 Hz, 1H), 1.08 (dd, J = 9.2, 6.9 Hz, 6H), 0.19 (s, 9H) | null | [('m', [], '1H', 2.05, 1.89), ('d', ['4.3Hz'], '1H', 1.77, 1.77), ('dd', ['9.2Hz', '6.9Hz'], '6H', 1.08, 1.08), ('s', [], '9H', 0.19, 0.19)] | 17 | 4 | 17 |
10.1021_acs.orglett.2c00334 | CC(C)C(C#N)[Si](C)(C)C | 2 | 2 | [0.15078323 0.29375001 0.22866027 0.34453128] | [0.14691699 0.40000002 0.84725811 0.44062501] | 13C NMR | 101 MHz | CDCl3 | 120.9, 27.7, 26.9, 24.4, 21.0,-2.0 | null | [(120.9, None, None), (27.7, None, None), (26.9, None, None), (24.4, None, None), (21.0, None, None), (-2.0, None, None)] | 8 | 5 | 6 |
10.1021_acs.orglett.2c00334 | C(C#N)(CCc1ccccc1)[Si](C)(C)C | 2 | 2 | [0.15520178 0.54140626 0.2861015 0.58984379] | [0.14912627 0.64921878 0.84615348 0.74765631] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.28 (m, 2H), 7.26-7.20 (m, 3H), 3.07-2.99 (m, 1H), 2.81-2.64 (m, 1H), 1.95-1.84 (m, 1H), 1.81-1.72 (m, 2H), 0.18 (s, 9H) | null | [('m', [], '2H', 7.36, 7.28), ('m', [], '3H', 7.26, 7.2), ('m', [], '1H', 3.07, 2.99), ('m', [], '1H', 2.81, 2.64), ('m', [], '1H', 1.95, 1.84), ('m', [], '2H', 1.81, 1.72), ('s', [], '9H', 0.18, 0.18)] | 19 | 7 | 19 |
10.1021_acs.orglett.2c00334 | C(C#N)(CCc1ccccc1)[Si](C)(C)C | 2 | 2 | [0.15520178 0.54140626 0.2861015 0.58984379] | [0.14912627 0.64921878 0.84615348 0.74765631] | 13C NMR | 151 MHz | CDCl3 | 140.4, 128.7, 128.6, 126.5, 122.1, 35.8, 28.7, 18.3,-3.2 | null | [(140.4, None, None), (128.7, None, None), (128.6, None, None), (126.5, None, None), (122.1, None, None), (35.8, None, None), (28.7, None, None), (18.3, None, None), (-3.2, None, None)] | 13 | 9 | 9 |
10.1021_acs.orglett.2c00334 | C(C#N)(Cc1ccccc1)[Si](C)(C)C | 2 | 2 | [0.15050707 0.78984378 0.26345641 0.83046876] | [0.1839224 0.81640632 0.84504885 0.83046876] | 1H NMR | 400 MHz | CDCl3 | 7.37-7.31 (m, 2H), 7.29-7.23 (m, 3H), 2.88-2.77 (m, 2H), 2.09-2.02 (m, 1H), 0.24 (s, 9H) | null | [('m', [], '2H', 7.37, 7.31), ('m', [], '3H', 7.29, 7.23), ('m', [], '2H', 2.88, 2.77), ('m', [], '1H', 2.09, 2.02), ('s', [], '9H', 0.24, 0.24)] | 17 | 6 | 17 |
10.1021_acs.orglett.2c00334 | C(C#N)(Cc1ccccc1)[Si](C)(C)C | 2 | 2 | [0.15050707 0.78984378 0.26345641 0.83046876] | [0.1839224 0.81640632 0.84504885 0.83046876] | 13C NMR | 151 MHz | CDCl3 | 139.6, 128.9, 128.4, 127.1, 122.0, 33.0, 21.9,-3.0 | null | [(139.6, None, None), (128.9, None, None), (128.4, None, None), (127.1, None, None), (122.0, None, None), (33.0, None, None), (21.9, None, None), (-3.0, None, None)] | 12 | 8 | 8 |
10.1021_acs.orglett.2c00334 | C(C#N)(CC=C)[Si](C)(C)C | 3 | 3 | [0.15050707 0.21132814 0.24550602 0.24882814] | [0.14857395 0.31562501 0.84615348 0.35703127] | 1H NMR | 400 MHz | CDCl3 | 5.93-5.81 (m, 1H), 5.20-5.08 (m, 2H), 2.38-2.17 (m, 2H), 1.92-1.75 (m, 1H), 0.20 (s, 9H) | null | [('m', [], '1H', 5.93, 5.81), ('m', [], '2H', 5.2, 5.08), ('m', [], '2H', 2.38, 2.17), ('m', [], '1H', 1.92, 1.75), ('s', [], '9H', 0.2, 0.2)] | 15 | 5 | 15 |
10.1021_acs.orglett.2c00334 | C(C#N)(CC=C)[Si](C)(C)C | 3 | 3 | [0.15050707 0.21132814 0.24550602 0.24882814] | [0.14857395 0.31562501 0.84615348 0.35703127] | 13C NMR | 101 MHz | CDCl3 | 135.6, 121.8, 117.2, 31.0, 19.1,-3.0 | null | [(135.6, None, None), (121.8, None, None), (117.2, None, None), (31.0, None, None), (19.1, None, None), (-3.0, None, None)] | 8 | 6 | 6 |
10.1021_acs.orglett.2c00334 | C(#CCCC(C#N)[Si](C)(C)C)c1ccccc1 | 3 | 3 | [0.15409714 0.46328126 0.29466246 0.50937502] | [0.14857395 0.59453128 0.84725811 0.63515626] | 1H NMR | 400 MHz | CDCl3 | 7.44-7.37 (m, 2H), 7.33-7.26 (m, 3H), 2.80-2.69 (m, 1H), 2.67-2.56 (m, 1H), 2.11-2.03 (m, 1H), 1.95-1.72 (m, 2H), 0.23 (s, 9H) | null | [('m', [], '2H', 7.44, 7.37), ('m', [], '3H', 7.33, 7.26), ('m', [], '1H', 2.8, 2.69), ('m', [], '1H', 2.67, 2.56), ('m', [], '1H', 2.11, 2.03), ('m', [], '2H', 1.95, 1.72), ('s', [], '9H', 0.23, 0.23)] | 19 | 7 | 19 |
10.1021_acs.orglett.2c00334 | C(#CCCC(C#N)[Si](C)(C)C)c1ccccc1 | 3 | 3 | [0.15409714 0.46328126 0.29466246 0.50937502] | [0.14857395 0.59453128 0.84725811 0.63515626] | 13C NMR | 101 MHz | CDCl3 | 131.7, 128.4, 128.0, 123.5, 121.7, 87.8, 82.2, 26.4, 20.0, 18.2,-3.1 | null | [(131.7, None, None), (128.4, None, None), (128.0, None, None), (123.5, None, None), (121.7, None, None), (87.8, None, None), (82.2, None, None), (26.4, None, None), (20.0, None, None), (18.2, None, None), (-3.1, None, None)] | 15 | 11 | 11 |
10.1021_acs.orglett.2c00334 | C(C#N)(CCCCl)[Si](C)(C)C | 3 | 3 | [0.15105939 0.76562507 0.27615977 0.81796881] | [0.1474693 0.87187503 0.85112439 0.91250001] | 1H NMR | 400 MHz | CDCl3 | 3.60 (t, J = 6.2 Hz, 2H), 2.19-2.07 (m, 1H), 1.96-1.84 (m, 1H), 1.81-1.71 (m, 2H), 1.70-1.62 (m, 1H), 0.21 (s, 9H) | null | [('t', ['6.2Hz'], '2H', 3.6, 3.6), ('m', [], '1H', 2.19, 2.07), ('m', [], '1H', 1.96, 1.84), ('m', [], '2H', 1.81, 1.71), ('m', [], '1H', 1.7, 1.62), ('s', [], '9H', 0.21, 0.21)] | 16 | 5 | 16 |
10.1021_acs.orglett.2c00334 | C(C#N)(CCCCl)[Si](C)(C)C | 3 | 3 | [0.15105939 0.76562507 0.27615977 0.81796881] | [0.1474693 0.87187503 0.85112439 0.91250001] | 13C NMR | 101 MHz | CDCl3 | 121.8, 44.0, 32.3, 23.9, 18.2,-3.1 | null | [(121.8, None, None), (44.0, None, None), (32.3, None, None), (23.9, None, None), (18.2, None, None), (-3.1, None, None)] | 8 | 6 | 6 |
10.1021_acs.orglett.2c00334 | C(C#N)(CCCOc1ccc(Cl)cc1)[Si](C)(C)C | 4 | 4 | [0.15105939 0.17744141 0.34575201 0.23046877] | [0.14802163 0.31562501 0.84836274 0.38437502] | 1H NMR | 400 MHz | CDCl3 | 7.22 (d, J = 8.7 Hz, 2H), 6.81 (d, J = 8.7 Hz, 2H), 4.03-3.91 (m, 2H), 2.23-2.07 (m, 1H), 1.96-1.86 (m, 1H), 1.85-1.79 (m, 1H), 1.79-1.62 (m, 2H), 0.21 (s, 9H) | null | [('d', ['8.7Hz'], '2H', 7.22, 7.22), ('d', ['8.7Hz'], '2H', 6.81, 6.81), ('m', [], '2H', 4.03, 3.91), ('m', [], '1H', 2.23, 2.07), ('m', [], '1H', 1.96, 1.86), ('m', [], '1H', 1.85, 1.79), ('m', [], '2H', 1.79, 1.62), ('s', [], '9H', 0.21, 0.21)] | 20 | 7 | 20 |
10.1021_acs.orglett.2c00334 | C(C#N)(CCCOc1ccc(Cl)cc1)[Si](C)(C)C | 4 | 4 | [0.15105939 0.17744141 0.34575201 0.23046877] | [0.14802163 0.31562501 0.84836274 0.38437502] | 13C NMR | 101 MHz | CDCl3 | 157.5, 129.4, 125.7, 122.0, 115.8, 67.1, 29.5, 23.5, 18.7,-3.1 | null | [(157.5, None, None), (129.4, None, None), (125.7, None, None), (122.0, None, None), (115.8, None, None), (67.1, None, None), (29.5, None, None), (23.5, None, None), (18.7, None, None), (-3.1, None, None)] | 14 | 10 | 10 |
10.1021_acs.orglett.2c00334 | C(C#N)(C1CCOCC1)[Si](C)(C)C | 7 | 7 | [0.1509213 0.82890628 0.25061499 0.87890632] | [0.22368939 0.82578131 0.84891508 0.89531253] | 1H NMR | 600 MHz | CDCl3 | 3.98 (td, J = 11.6, 4.1 Hz, 2H), 3.37 (td, J = 11.7, 2.4 Hz, 2H), 1.87-1.76 (m, 2H), 1.75-1.50 (m, 4H), 0.23 (s, 9H) | null | [('td', ['11.6Hz', '4.1Hz'], '2H', 3.98, 3.98), ('td', ['11.7Hz', '2.4Hz'], '2H', 3.37, 3.37), ('m', [], '2H', 1.87, 1.76), ('m', [], '4H', 1.75, 1.5), ('s', [], '9H', 0.23, 0.23)] | 19 | 5 | 19 |
10.1021_acs.orglett.2c00334 | C(C#N)(C1CCOCC1)[Si](C)(C)C | 7 | 7 | [0.1509213 0.82890628 0.25061499 0.87890632] | [0.22368939 0.82578131 0.84891508 0.89531253] | 13C NMR | 151 MHz | CDCl3 | 120.6, 67.74, 67.72, 33.9, 33.8, 31.9, 26.5,-1.8 | null | [(120.6, None, None), (67.74, None, None), (67.72, None, None), (33.9, None, None), (33.8, None, None), (31.9, None, None), (26.5, None, None), (-1.8, None, None)] | 10 | 6 | 8 |
10.1021_acs.orglett.2c00334 | C(C#N)(Cc1ccc(C(=O)N(C(C)C)C(C)C)cc1)[Si](C)(C)C | 8 | 8 | [0.14940243 0.29492189 0.33608642 0.35703127] | [0.14857395 0.45546876 0.85057205 0.49609379] | 1H NMR | 400 MHz | CDCl3 | 7.28 (brs, 4H), 4.12-3.23 (m, 2H), 2.95-2.66 (m, 2H), 2.05 (dd, J = 10.3, 4.9 Hz, 1H), 1.64-0.90 (m, 12H), 0.24 (s, 9H) | null | [('brs', [], '4H', 7.28, 7.28), ('m', [], '2H', 4.12, 3.23), ('m', [], '2H', 2.95, 2.66), ('dd', ['10.3Hz', '4.9Hz'], '1H', 2.05, 2.05), ('m', [], '12H', 1.64, 0.9), ('s', [], '9H', 0.24, 0.24)] | 30 | 7 | 30 |
10.1021_acs.orglett.2c00334 | C(C#N)(Cc1ccc(C(=O)N(C(C)C)C(C)C)cc1)[Si](C)(C)C | 8 | 8 | [0.14940243 0.29492189 0.33608642 0.35703127] | [0.14857395 0.45546876 0.85057205 0.49609379] | 13C NMR | 151 MHz | CDCl3 | 171.0, 140.3, 137.5, 128.5, 126.3, 121.9, 32.8, 21.7, 20.9,-3.0 | null | [(171.0, None, None), (140.3, None, None), (137.5, None, None), (128.5, None, None), (126.3, None, None), (121.9, None, None), (32.8, None, None), (21.7, None, None), (20.9, None, None), (-3.0, None, None)] | 19 | 11 | 10 |
10.1021_acs.orglett.2c00334 | C(C#N)(CCC)[Si](C)(C)c1ccccc1 | 8 | 8 | [0.14940243 0.62812504 0.23445963 0.67968757] | [0.14857395 0.73281251 0.84946742 0.80156253] | 1H NMR | 400 MHz | CDCl3 | 7.60-7.55 (m, 2H), 7.47-7.38 (m, 3H), 2.01-1.93 (m, 1H), 1.73-1.60 (m, 1H), 1.58-1.47 (m, 1H), 1.45-1.32 (m, 2H), 0.90 (t, J = 6.7 Hz, 3H), 0.50 (d, J = 1.8 Hz, 6 H) | null | [('m', [], '2H', 7.6, 7.55), ('m', [], '3H', 7.47, 7.38), ('m', [], '1H', 2.01, 1.93), ('m', [], '1H', 1.73, 1.6), ('m', [], '1H', 1.58, 1.47), ('m', [], '2H', 1.45, 1.32), ('t', ['6.7Hz'], '3H', 0.9, 0.9), ('d', ['1.8Hz'], '6H', 0.5, 0.5)] | 19 | 8 | 19 |
10.1021_acs.orglett.2c00334 | C(C#N)(CCC)[Si](C)(C)c1ccccc1 | 8 | 8 | [0.14940243 0.62812504 0.23445963 0.67968757] | [0.14857395 0.73281251 0.84946742 0.80156253] | 13C NMR | 101 MHz | CDCl3 | 134.3, 134.0, 130.2, 128.2, 122.1, 28.8, 23.1, 18.7, 13.4,-4.4,-5.0 | null | [(134.3, None, None), (134.0, None, None), (130.2, None, None), (128.2, None, None), (122.1, None, None), (28.8, None, None), (23.1, None, None), (18.7, None, None), (13.4, None, None), (-4.4, None, None), (-5.0, None, None)] | 13 | 10 | 11 |
10.1021_acs.orglett.2c00334 | C(C#N)(CCC)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C | 9 | 9 | [0.15285443 0.35039065 0.2395686 0.40195315] | [0.14802163 0.45468752 0.84836274 0.52421878] | 1H NMR | 400 MHz | CDCl3 | 7.77-7.71(m, 2H), 7.65-7.59 (m, 2H), 7.51-7.37 (m, 6H), 2.39 (dd, J = 11.9, 3.0 Hz, 1H), 1.76-1.63 (m, 1H), 1.63-1.53 (m, 1H), 1.45-1.31 (m, 2H), 1.19 (s, 9H), 0.83 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.77, 7.71), ('m', [], '2H', 7.65, 7.59), ('m', [], '6H', 7.51, 7.37), ('dd', ['11.9Hz', '3.0Hz'], '1H', 2.39, 2.39), ('m', [], '1H', 1.76, 1.63), ('m', [], '1H', 1.63, 1.53), ('m', [], '2H', 1.45, 1.31), ('s', [], '9H', 1.19, 1.19), ('t', ['7.1Hz'], '3H', 0.83, 0.83)] | 27 | 8 | 27 |
10.1021_acs.orglett.2c00334 | C(C#N)(CCC)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C | 9 | 9 | [0.15285443 0.35039065 0.2395686 0.40195315] | [0.14802163 0.45468752 0.84836274 0.52421878] | 13C NMR | 151 MHz | CDCl3 | 136.2, 136.0, 131.6, 130.9, 130.2, 130.1, 128.2, 122.9, 29.8, 28.4, 23.0, 19.3, 14.6, 13.3 | null | [(136.2, None, None), (136.0, None, None), (131.6, None, None), (130.9, None, None), (130.2, None, None), (130.1, None, None), (128.2, None, None), (122.9, None, None), (29.8, None, None), (28.4, None, None), (23.0, None, None), (19.3, None, None), (14.6, None, None), (13.3, None, None)] | 21 | 11 | 14 |
10.1021_acs.orglett.2c00334 | O(C(C)=O)c1ccc(S(=O)c2ccc(OC(C)=O)cc2)cc1 | 9 | 9 | [0.68819009 0.71640631 0.85609524 0.76328131] | [0.14802163 0.79843756 0.84891508 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 7.53 (d, J = 8.8 Hz, 4H), 6.95 (d, J = 8.7 Hz, 4H), 3.81 (s, 6H) | null | [('d', ['8.8Hz'], '4H', 7.53, 7.53), ('d', ['8.7Hz'], '4H', 6.95, 6.95), ('s', [], '6H', 3.81, 3.81)] | 14 | 3 | 14 |
10.1021_acs.orglett.2c00334 | O(C(C)=O)c1ccc(S(=O)c2ccc(OC(C)=O)cc2)cc1 | 9 | 9 | [0.68819009 0.71640631 0.85609524 0.76328131] | [0.14802163 0.79843756 0.84891508 0.89531253] | 13C NMR | 101 MHz | CDCl3 | 161.9, 137.1, 137.0, 127.1, 114.9, 55.6 | null | [(161.9, None, None), (137.1, None, None), (137.0, None, None), (127.1, None, None), (114.9, None, None), (55.6, None, None)] | 16 | 6 | 6 |
10.1021_acs.orglett.2c00334 | c1(OS(=O)(=O)C(F)(F)F)ccc(S(C)=O)cc1 | 10 | 10 | [0.69923648 0.5152344 0.82074677 0.56757817] | [0.14802163 0.6039063 0.84836274 0.78359376] | 1H NMR | 400 MHz | CDCl3 | 7.79-7.70 (m, 2H), 7.48-7.42 (m, 2H), 2.75 (s, 3H) | null | [('m', [], '2H', 7.79, 7.7), ('m', [], '2H', 7.48, 7.42), ('s', [], '3H', 2.75, 2.75)] | 7 | 3 | 7 |
10.1021_acs.orglett.2c00334 | c1(OS(=O)(=O)C(F)(F)F)ccc(S(C)=O)cc1 | 10 | 10 | [0.69923648 0.5152344 0.82074677 0.56757817] | [0.14802163 0.6039063 0.84836274 0.78359376] | 13C NMR | 101 MHz | CDCl3 | 151.1, 146.5, 125.9, 122.7, 118.8 (q, J = 320.8 Hz), 44.2 | null | [(151.1, None, None), (146.5, None, None), (125.9, None, None), (122.7, None, None), (118.8, 'q', 320.8), (44.2, None, None)] | 8 | 6 | 6 |
10.1021_acs.orglett.2c00334 | c1(OS(=O)(=O)C(F)(F)F)ccc(S(C)=O)cc1 | 10 | 10 | [0.69923648 0.5152344 0.82074677 0.56757817] | [0.14802163 0.6039063 0.84836274 0.78359376] | 19F NMR | 376 MHz | CDCl3 | -72.70 (s) | null | [(-72.7, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.2c00334 | O=S(c1ccccc1)c1csc2ccccc12 | 11 | 11 | [0.69150403 0.24414064 0.8240607 0.29257815] | [0.14802163 0.32539063 0.84836274 0.58945315] | 1H NMR | 400 MHz | CDCl3 | 7.87-7.80 (m, 2H), 7.79-7.71 (m, 3H), 7.56-7.47 (m, 3H), 7.43-7.35 (m, 2H) | null | [('m', [], '2H', 7.87, 7.8), ('m', [], '3H', 7.79, 7.71), ('m', [], '3H', 7.56, 7.47), ('m', [], '2H', 7.43, 7.35)] | 10 | 8 | 10 |
10.1021_acs.orglett.2c00334 | O=S(c1ccccc1)c1csc2ccccc12 | 11 | 11 | [0.69150403 0.24414064 0.8240607 0.29257815] | [0.14802163 0.32539063 0.84836274 0.58945315] | 13C NMR | 101 MHz | CDCl3 | 148.9, 144.8, 142.2, 138.2, 131.5, 129.5, 127.7, 126.6, 125.3, 125.2, 124.5, 123.0 | null | [(148.9, None, None), (144.8, None, None), (142.2, None, None), (138.2, None, None), (131.5, None, None), (129.5, None, None), (127.7, None, None), (126.6, None, None), (125.3, None, None), (125.2, None, None), (124.5, None, None), (123.0, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1ccccc1Sc1ccccc1 | 13 | 13 | [0.14967859 0.59140627 0.29825254 0.66171881] | [0.14249844 0.66796882 0.84781045 0.70937501] | 1H NMR | 400 MHz | CDCl3 | 7.66-7.59 (m, 1H), 7.56-7.49 (m, 1H), 7.46-7.39 (m, 1H), 7.38-7.29 (m, 3H), 7.29-7.21 (m, 3H), 5.42 (brs, 1H), 5.36 (brs, 1H), 4.23 (t, J = 7.4 Hz, 1H), 2.22-2.08 (m, 1H), 1.78-1.62 (m, 1H), 1.42-1.28 (m, 1H), 1.27-1.12 (m, 1H), 0.91 (t, J = 7.3 Hz, 3H) | null | [('m', [], '1H', 7.66, 7.59), ('m', [], '1H', 7.56, 7.49), ('m', [], '1H', 7.46, 7.39), ('m', [], '3H', 7.38, 7.29), ('m', [], '3H', 7.29, 7.21), ('brs', [], '1H', 5.42, 5.42), ('brs', [], '1H', 5.36, 5.36), ('t', ['7.4Hz'], '1H', 4.23, 4.23), ('m', [], '1H', 2.22, 2.08), ('m', [], '1H', 1.78, 1.62), ('m', [], '1H', 1.... | 19 | 12 | 19 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1ccccc1Sc1ccccc1 | 13 | 13 | [0.14967859 0.59140627 0.29825254 0.66171881] | [0.14249844 0.66796882 0.84781045 0.70937501] | 13C NMR | 151 MHz | CDCl3 | 175.6, 142.8, 137.1, 135.2, 132.9, 129.6, 129.5, 129.2, 128.4, 128.0, 126.7, 48.0, 35.3, 20.9, 14.0 | null | [(175.6, None, None), (142.8, None, None), (137.1, None, None), (135.2, None, None), (132.9, None, None), (129.6, None, None), (129.5, None, None), (129.2, None, None), (128.4, None, None), (128.0, None, None), (126.7, None, None), (48.0, None, None), (35.3, None, None), (20.9, None, None), (14.0, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1cc(C)ccc1Sc1ccc(C)cc1 | 14 | 14 | [0.15133554 0.09687501 0.33249634 0.17128908] | [0.14802163 0.20507814 0.84836274 0.32968752] | 1H NMR | 400 MHz | CDCl3 | 7.38-7.30 (m, 2H), 7.09-7.05 (m, 4H), 7.05-7.00 (m, 1H), 5.44 (s, 1H), 5.27 (s, 1H), 4.14 (dd, J = 7.7, 7.1 Hz, 1H), 2.34 (s, 3H), 2.30 (s, 3H), 2.15-2.01 (m, 1H), 1.65-1.52 (m, 1H), 1.36-1.20 (m, 1H), 1.20-1.06 (m, 1H), 0.84 (t, J = 7.3 Hz, 3H) | null | [('m', [], '2H', 7.38, 7.3), ('m', [], '4H', 7.09, 7.05), ('m', [], '1H', 7.05, 7.0), ('s', [], '1H', 5.44, 5.44), ('s', [], '1H', 5.27, 5.27), ('dd', ['7.7Hz', '7.1Hz'], '1H', 4.14, 4.14), ('s', [], '3H', 2.34, 2.34), ('s', [], '3H', 2.3, 2.3), ('m', [], '1H', 2.15, 2.01), ('m', [], '1H', 1.65, 1.52), ('m', [], '1H', ... | 23 | 12 | 23 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1cc(C)ccc1Sc1ccc(C)cc1 | 14 | 14 | [0.15133554 0.09687501 0.33249634 0.17128908] | [0.14802163 0.20507814 0.84836274 0.32968752] | 13C NMR | 101 MHz | CDCl3 | 175.8, 142.7, 139.6, 136.5, 135.1, 133.9, 130.1, 129.8, 129.1, 128.91, 128.86, 47.9, 35.3, 21.4, 21.1, 20.9, 14.1 | null | [(175.8, None, None), (142.7, None, None), (139.6, None, None), (136.5, None, None), (135.1, None, None), (133.9, None, None), (130.1, None, None), (129.8, None, None), (129.1, None, None), (128.91, None, None), (128.86, None, None), (47.9, None, None), (35.3, None, None), (21.4, None, None), (21.1, None, None), (20.9,... | 19 | 17 | 17 |
10.1021_acs.orglett.2c00334 | c1(-c2ccccc2)ccc(Sc2ccc(-c3ccccc3)cc2C(CCC)C(N)=O)cc1 | 14 | 14 | [0.1529925 0.40468751 0.33001091 0.47968754] | [0.14802163 0.53828129 0.84836274 0.63515626] | 1H NMR | 400 MHz | CDCl3 | 7.85 (d, J = 1.8 Hz, 1H), 7.67-7.61 (m, 2H), 7.60-7.52 (m, 5H), 7.52-7.41 (m, 5H), 7.41-7.29 (m, 4H), 5.71 (s, 1H), 5.45 (s, 1H), 4.26 (t, J = 7.3 Hz, 1H), 2.27-2.14 (m, 1H), 1.80-1.67 (m, 1H), 1.42-1.28 (m, 1H), 1.29-1.16 (m, 1H), 0.89 (t, J = 7.3 Hz, 3H) | null | [('d', ['1.8Hz'], '1H', 7.85, 7.85), ('m', [], '2H', 7.67, 7.61), ('m', [], '5H', 7.6, 7.52), ('m', [], '5H', 7.52, 7.41), ('m', [], '4H', 7.41, 7.29), ('s', [], '1H', 5.71, 5.71), ('s', [], '1H', 5.45, 5.45), ('t', ['7.3Hz'], '1H', 4.26, 4.26), ('m', [], '1H', 2.27, 2.14), ('m', [], '1H', 1.8, 1.67), ('m', [], '1H', 1... | 27 | 16 | 27 |
10.1021_acs.orglett.2c00334 | c1(-c2ccccc2)ccc(Sc2ccc(-c3ccccc3)cc2C(CCC)C(N)=O)cc1 | 14 | 14 | [0.1529925 0.40468751 0.33001091 0.47968754] | [0.14802163 0.53828129 0.84836274 0.63515626] | 13C NMR | 101 MHz | CDCl3 | 175.5, 143.1, 142.2, 140.1, 140.0, 139.7, 135.9, 135.3, 131.8, 129.6, 129.0, 128.9, 128.1, 127.9, 127.7, 127.2, 127.01, 126.95, 126.6, 48.2, 35.4, 21.0, 14.0 | null | [(175.5, None, None), (143.1, None, None), (142.2, None, None), (140.1, None, None), (140.0, None, None), (139.7, None, None), (135.9, None, None), (135.3, None, None), (131.8, None, None), (129.6, None, None), (129.0, None, None), (128.9, None, None), (128.1, None, None), (127.9, None, None), (127.7, None, None), (127... | 29 | 23 | 23 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1cc(F)ccc1Sc1ccc(F)cc1 | 14 | 14 | [0.15078323 0.76484379 0.31896452 0.83828126] | [0.333601 0.76171882 0.84836274 0.85781251] | 1H NMR | 400 MHz | CDCl3 | 7.44-7.37 (m, 1H), 7.33-7.27 (m, 1H), 7.18-7.07 (m, 2H), 7.02-6.89 (m, 3H), 5.97 (brs, 1H), 5.38 (brs, 1H), 4.11 (t, J = 7.4 Hz, 1H), 2.10-1.98 (m, 1H), 1.63-1.50 (m, 1H), 1.32-1.19 (m, 1H), 1.19-1.07 (m, 1H), 0.83 (t, J = 7.3 Hz, 3H) | null | [('m', [], '1H', 7.44, 7.37), ('m', [], '1H', 7.33, 7.27), ('m', [], '2H', 7.18, 7.07), ('m', [], '3H', 7.02, 6.89), ('brs', [], '1H', 5.97, 5.97), ('brs', [], '1H', 5.38, 5.38), ('t', ['7.4Hz'], '1H', 4.11, 4.11), ('m', [], '1H', 2.1, 1.98), ('m', [], '1H', 1.63, 1.5), ('m', [], '1H', 1.32, 1.19), ('m', [], '1H', 1.19... | 17 | 10 | 17 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1cc(F)ccc1Sc1ccc(F)cc1 | 14 | 14 | [0.15078323 0.76484379 0.31896452 0.83828126] | [0.333601 0.76171882 0.84836274 0.85781251] | 19F NMR | 565 MHz | CDCl3 | -110.44 (dd, J = 15.4, 8.0 Hz),-114.82--114.90 (m) | null | [(-110.44, 'dd', [15.4, 8.0]), ([-114.82, -114.9], 'm', None)] | 2 | 2 | 2 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1cc(Cl)ccc1Sc1ccc(Cl)cc1 | 15 | 15 | [0.15105939 0.31503908 0.32807778 0.38964847] | [0.1474693 0.42734377 0.84836274 0.49609379] | 13C NMR | 101 MHz | CDCl3 | 174.7, 144.3, 135.92, 135.86, 134.9, 133.0, 131.0, 130.4, 129.7, 128.8, 128.5, 48.3, 35.4, 20.9, 14.0 | null | [(174.7, None, None), (144.3, None, None), (135.92, None, None), (135.86, None, None), (134.9, None, None), (133.0, None, None), (131.0, None, None), (130.4, None, None), (129.7, None, None), (128.8, None, None), (128.5, None, None), (48.3, None, None), (35.4, None, None), (20.9, None, None), (14.0, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1cc(Cl)ccc1Sc1ccc(Cl)cc1 | 15 | 15 | [0.15105939 0.31503908 0.32807778 0.38964847] | [0.1474693 0.42734377 0.84836274 0.49609379] | 1H NMR | 400 MHz | CDCl3 | 7.72-7.68 (m, 1H), 7.41-7.35 (m, 2H), 7.35-7.30 (m, 1H), 7.25-7.19 (m, 1H), 7.05-6.98 (m, 2H), 6.12 (s, 1H), 5.45 (s, 1H), 4.06-4.01 (m, 1H), 2.10-1.97 (m, 1H), 1.64-1.50 (m, 1H), 1.35-1.21 (m, 1H), 1.20-1.06 (m, 1H), 0.83 (t, J = 7.3 Hz, 3H) | null | [('m', [], '1H', 7.72, 7.68), ('m', [], '2H', 7.41, 7.35), ('m', [], '1H', 7.35, 7.3), ('m', [], '1H', 7.25, 7.19), ('m', [], '2H', 7.05, 6.98), ('s', [], '1H', 6.12, 6.12), ('s', [], '1H', 5.45, 5.45), ('m', [], '1H', 4.06, 4.01), ('m', [], '1H', 2.1, 1.97), ('m', [], '1H', 1.64, 1.5), ('m', [], '1H', 1.35, 1.21), ('m... | 17 | 10 | 17 |
10.1021_acs.orglett.2c00334 | c1(OC(C)=O)ccc(Sc2ccc(OC(C)=O)cc2C(CCC)C(N)=O)cc1 | 16 | 16 | [0.15603027 0.48828129 0.34354273 0.56328128] | [0.14857395 0.62148439 0.85001971 0.71914064] | 1H NMR | 600 MHz | CDCl3 | 7.43-7.37(m, 1H), 7.14-7.08 (m, 2H), 7.06 (d, J = 2.8 Hz, 1H), 6.82-6.78 (m, 2H), 6.78-6.75 (m, 1H), 5.48 (brs, 1H), 5.23 (brs, 1H), 4.17 (t, J = 7.4 Hz, 1H), 3.79 (s, 3H), 3.76 (s, 3H), 2.10-2.01 (m, 1H), 1.63-1.52 (m, 1H), 1.30-1.22 (m, 1H), 1.17-1.09 (m, 1H), 0.84 (t, J = 7.4 Hz, 3H) | null | [('m', [], '1H', 7.43, 7.37), ('m', [], '2H', 7.14, 7.08), ('d', ['2.8Hz'], '1H', 7.06, 7.06), ('m', [], '2H', 6.82, 6.78), ('m', [], '1H', 6.78, 6.75), ('brs', [], '1H', 5.48, 5.48), ('brs', [], '1H', 5.23, 5.23), ('t', ['7.4Hz'], '1H', 4.17, 4.17), ('s', [], '3H', 3.79, 3.79), ('s', [], '3H', 3.76, 3.76), ('m', [], '... | 23 | 12 | 23 |
10.1021_acs.orglett.2c00334 | c1(OC(C)=O)ccc(Sc2ccc(OC(C)=O)cc2C(CCC)C(N)=O)cc1 | 16 | 16 | [0.15603027 0.48828129 0.34354273 0.56328128] | [0.14857395 0.62148439 0.85001971 0.71914064] | 13C NMR | 151 MHz | CDCl3 | 175.5, 160.6, 158.7, 144.6, 136.7, 130.6, 128.5, 124.5, 115.0, 114.0, 113.5, 55.5, 48.1, 35.3, 20.8, 14.1 | null | [(175.5, None, None), (160.6, None, None), (158.7, None, None), (144.6, None, None), (136.7, None, None), (130.6, None, None), (128.5, None, None), (124.5, None, None), (115.0, None, None), (114.0, None, None), (113.5, None, None), (55.5, None, None), (48.1, None, None), (35.3, None, None), (20.8, None, None), (14.1, N... | 21 | 19 | 16 |
10.1021_acs.orglett.2c00334 | c1(OC)ccc(Sc2ccc(OC)cc2C(CCC)C(N)=O)cc1 | 17 | 17 | [0.14111764 0.09868164 0.333601 0.1732422 ] | [0.34961824 0.09482422 0.84670582 0.1897461 ] | 1H NMR | 400 MHz | CDCl3 | 7.51-7.44 (m, 1H), 7.35-7.29 (m, 1H), 7.22-7.15 (m, 2H), 7.06-6.96 (m, 3H), 5.24 (brs, 1H), 5.15 (brs, 1H), 4.08 (dd, J = 7.9, 6.8 Hz, 1H), 2.28 (s, 3H), 2.27 (s, 3H), 2.14-1.95 (m, 1H), 1.66-1.53 (m, 1H), 1.35-1.22 (m, 1H), 1.22-1.09 (m, 1H), 0.85 (t, J = 7.3 Hz, 3H) | null | [('m', [], '1H', 7.51, 7.44), ('m', [], '1H', 7.35, 7.29), ('m', [], '2H', 7.22, 7.15), ('m', [], '3H', 7.06, 6.96), ('brs', [], '1H', 5.24, 5.24), ('brs', [], '1H', 5.15, 5.15), ('dd', ['7.9Hz', '6.8Hz'], '1H', 4.08, 4.08), ('s', [], '3H', 2.28, 2.28), ('s', [], '3H', 2.27, 2.27), ('m', [], '1H', 2.14, 1.95), ('m', []... | 23 | 12 | 23 |
10.1021_acs.orglett.2c00334 | c1(OC)ccc(Sc2ccc(OC)cc2C(CCC)C(N)=O)cc1 | 17 | 17 | [0.14111764 0.09868164 0.333601 0.1732422 ] | [0.34961824 0.09482422 0.84670582 0.1897461 ] | 13C NMR | 151 MHz | CDCl3 | 174.9, 169.4, 169.1, 151.5, 149.5, 144.2, 135.9, 134.1, 130.3, 129.9, 122.8, 121.8, 121.4, 48.2, 35.6, 21.2, 21.1, 20.8, 13.9 | null | [(174.9, None, None), (169.4, None, None), (169.1, None, None), (151.5, None, None), (149.5, None, None), (144.2, None, None), (135.9, None, None), (134.1, None, None), (130.3, None, None), (129.9, None, None), (122.8, None, None), (121.8, None, None), (121.4, None, None), (48.2, None, None), (35.6, None, None), (21.2,... | 19 | 17 | 19 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1ccsc1Sc1cccs1 | 19 | 19 | [0.1543733 0.09521485 0.30073797 0.16064453] | [0.31592676 0.17714845 0.85057205 0.18964844] | 1H NMR | 400 MHz | CDCl3 | 7.37 (d, J = 5.5 Hz, 1H), 7.30 (dd, J = 5.3, 1.1 Hz, 1H), 7.17 (dd, J = 3.6, 1.1 Hz, 1H), 7.08 (d, J = 5.5 Hz, 1H), 6.94 (dd, J = 5.3, 3.6 Hz, 1H), 5.55 (brs, 1H), 5.28 (brs, 1H), 4.04 (t, J = 7.5 Hz, 1H), 2.15-2.02 (m, 1H), 1.71-1.59 (m, 1H), 1.35-1.12 (m, 2H), 0.90 (t, J = 7.3 Hz, 3H) | null | [('d', ['5.5Hz'], '1H', 7.37, 7.37), ('dd', ['5.3Hz', '1.1Hz'], '1H', 7.3, 7.3), ('dd', ['3.6Hz', '1.1Hz'], '1H', 7.17, 7.17), ('d', ['5.5Hz'], '1H', 7.08, 7.08), ('dd', ['5.3Hz', '3.6Hz'], '1H', 6.94, 6.94), ('brs', [], '1H', 5.55, 5.55), ('brs', [], '1H', 5.28, 5.28), ('t', ['7.5Hz'], '1H', 4.04, 4.04), ('m', [], '1H... | 15 | 10 | 15 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1ccsc1Sc1cccs1 | 19 | 19 | [0.1543733 0.09521485 0.30073797 0.16064453] | [0.31592676 0.17714845 0.85057205 0.18964844] | 13C NMR | 101 MHz | CDCl3 | 175.3, 144.8, 135.7, 132.0, 130.2, 129.7, 129.4, 127.6, 127.2, 45.6, 34.8, 20.7, 14.0 | null | [(175.3, None, None), (144.8, None, None), (135.7, None, None), (132.0, None, None), (130.2, None, None), (129.7, None, None), (129.4, None, None), (127.6, None, None), (127.2, None, None), (45.6, None, None), (34.8, None, None), (20.7, None, None), (14.0, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1ccccc1SC | 19 | 19 | [0.15133554 0.4011719 0.26152329 0.48632816] | [0.14857395 0.53828129 0.84891508 0.60703127] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.34 (m, 1H), 7.26-7.19 (m, 2H), 7.19-7.12 (m, 1H), 5.94 (brs, 1H), 5.68 (brs, 1H), 3.99 (t, J = 7.4 Hz, 1H), 2.46 (s, 3H), 2.19-2.05 (m, 1H), 1.79-1.67 (m, 1H), 1.42-1.15 (m, 2H), 0.90 (t, J = 7.3 Hz, 3H) | null | [('m', [], '1H', 7.39, 7.34), ('m', [], '2H', 7.26, 7.19), ('m', [], '1H', 7.19, 7.12), ('brs', [], '1H', 5.94, 5.94), ('brs', [], '1H', 5.68, 5.68), ('t', ['7.4Hz'], '1H', 3.99, 3.99), ('s', [], '3H', 2.46, 2.46), ('m', [], '1H', 2.19, 2.05), ('m', [], '1H', 1.79, 1.67), ('m', [], '2H', 1.42, 1.15), ('t', ['7.3Hz'], '... | 17 | 10 | 17 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1ccccc1SC | 19 | 19 | [0.15133554 0.4011719 0.26152329 0.48632816] | [0.14857395 0.53828129 0.84891508 0.60703127] | 13C NMR | 101 MHz | CDCl3 | 175.9, 138.5, 137.1, 127.8, 127.3, 126.6, 126.0, 47.6, 34.4, 20.9, 16.5, 14.1 | null | [(175.9, None, None), (138.5, None, None), (137.1, None, None), (127.8, None, None), (127.3, None, None), (126.6, None, None), (126.0, None, None), (47.6, None, None), (34.4, None, None), (20.9, None, None), (16.5, None, None), (14.1, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.2c00334 | C(Sc1ccccc1C(CCC)C(N)=O)c1ccccc1 | 19 | 19 | [0.15547794 0.73984381 0.28140679 0.82578131] | [0.29935717 0.76093754 0.84725811 0.82968756] | 1H NMR | 400 MHz | CDCl3 | 7.52-7.47 (m, 1H), 7.42-7.37 (m, 1H), 7.30-7.22 (m, 5H), 7.22-7.17 (m 2H), 5.25 (brs, 1H), 5.11 (brs, 1H), 4.09 (s, 2H), 4.05 (t, J = 7.4 Hz, 1H), 2.14-2.00 (m, 1H), 1.58-1.45 (m, 1H), 1.37-1.22 (m, 1H), 1.21-1.07 (m, 1H), 0.90 (t, J = 7.3 Hz, 3H) | null | [('m', [], '1H', 7.52, 7.47), ('m', [], '1H', 7.42, 7.37), ('m', [], '5H', 7.3, 7.22), ('m', [], '2H', 7.22, 7.17), ('brs', [], '1H', 5.25, 5.25), ('brs', [], '1H', 5.11, 5.11), ('s', [], '2H', 4.09, 4.09), ('t', ['7.4Hz'], '1H', 4.05, 4.05), ('m', [], '1H', 2.14, 2.0), ('m', [], '1H', 1.58, 1.45), ('m', [], '1H', 1.37... | 21 | 13 | 21 |
10.1021_acs.orglett.2c00334 | C(Sc1ccccc1C(CCC)C(N)=O)c1ccccc1 | 19 | 19 | [0.15547794 0.73984381 0.28140679 0.82578131] | [0.29935717 0.76093754 0.84725811 0.82968756] | 13C NMR | 101 MHz | CDCl3 | 175.8, 141.8, 137.7, 134.5, 132.2, 128.9 128.7, 128.0, 127.6, 127.6, 127.4, 47.9, 40.6, 34.9, 20.9, 14.1 | null | [(175.8, None, None), (128.9, None, None), (141.8, None, None), (137.7, None, None), (134.5, None, None), (132.2, None, None), (128.7, None, None), (128.0, None, None), (127.6, None, None), (127.6, None, None), (127.4, None, None), (47.9, None, None), (40.6, None, None), (34.9, None, None), (20.9, None, None), (14.1, N... | 18 | 16 | 16 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1ccccc1SC(C)C | 20 | 20 | [0.15133554 0.22890626 0.26787497 0.31640625] | [0.14912627 0.34375004 0.84836274 0.41328126] | 1H NMR | 400 MHz | CDCl3 | 7.46-7.40 (m, 2H), 7.27-7.15 (m, 2H), 5.72 (brd, J = 20.8 Hz, 2H), 4.26 (t, J = 7.4 Hz, 1H), 3.41-3.29 (m, 1H), 2.24-2.10 (m, 1H), 1.75-1.60 (m, 1H), 1.40-1.28 (m, 7H), 1.25-1.17 (m, 1H), 0.91 (t, J = 7.3 Hz, 3H) | null | [('m', [], '2H', 7.46, 7.4), ('m', [], '2H', 7.27, 7.15), ('brd', ['20.8Hz'], '2H', 5.72, 5.72), ('t', ['7.4Hz'], '1H', 4.26, 4.26), ('m', [], '1H', 3.41, 3.29), ('m', [], '1H', 2.24, 2.1), ('m', [], '1H', 1.75, 1.6), ('m', [], '7H', 1.4, 1.28), ('m', [], '1H', 1.25, 1.17), ('t', ['7.3Hz'], '3H', 0.91, 0.91)] | 21 | 11 | 21 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1ccccc1SC(C)C | 20 | 20 | [0.15133554 0.22890626 0.26787497 0.31640625] | [0.14912627 0.34375004 0.84836274 0.41328126] | 13C NMR | 101 MHz | CDCl3 | 176.0, 141.9, 134.6, 132.9, 127.9, 127.7, 127.5, 47.9, 39.3, 34.7, 23.3, 23.2, 21.0, 14.2 | null | [(176.0, None, None), (141.9, None, None), (134.6, None, None), (132.9, None, None), (127.9, None, None), (127.7, None, None), (127.5, None, None), (47.9, None, None), (39.3, None, None), (34.7, None, None), (23.3, None, None), (23.2, None, None), (21.0, None, None), (14.2, None, None)] | 14 | 13 | 14 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1ccccc1SC1CC1 | 20 | 20 | [0.15078323 0.53671877 0.26953192 0.62109375] | [0.27201737 0.53906254 0.84836274 0.63515626] | 1H NMR | 400 MHz | CDCl3 | 7.57 (dd, J = 7.9, 1.3 Hz, 1H), 7.35 (dd, J = 7.7, 1.5 Hz, 1H), 7.25-7.19 (m, 1H), 7.18-7.12 (m, 1H), 5.95 (brs, 1H), 5.61 (brs, 1H), 3.82 (t, J = 7.4 Hz, 1H), 2.17-2.06 (m, 2H), 1.78-1.66 (m, 1H), 1.36-1.19 (m, 2H), 1.13-1.04 (m, 2H), 0.89 (t, J = 7.4 Hz, 3H), 0.74-0.65 (m, 2H) | null | [('dd', ['7.9Hz', '1.3Hz'], '1H', 7.57, 7.57), ('dd', ['7.7Hz', '1.5Hz'], '1H', 7.35, 7.35), ('m', [], '1H', 7.25, 7.19), ('m', [], '1H', 7.18, 7.12), ('brs', [], '1H', 5.95, 5.95), ('brs', [], '1H', 5.61, 5.61), ('t', ['7.4Hz'], '1H', 3.82, 3.82), ('m', [], '2H', 2.17, 2.06), ('m', [], '1H', 1.78, 1.66), ('m', [], '2H... | 19 | 11 | 19 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1ccccc1SC1CC1 | 20 | 20 | [0.15078323 0.53671877 0.26953192 0.62109375] | [0.27201737 0.53906254 0.84836274 0.63515626] | 13C NMR | 101 MHz | CDCl3 | 175.8, 137.6, 137.5, 127.6, 127.2, 126.9, 125.9, 47.5, 34.4, 20.8, 14.1, 12.3, 8.8, 8.5 | null | [(175.8, None, None), (137.6, None, None), (137.5, None, None), (127.6, None, None), (127.2, None, None), (126.9, None, None), (125.9, None, None), (47.5, None, None), (34.4, None, None), (20.8, None, None), (14.1, None, None), (12.3, None, None), (8.8, None, None), (8.5, None, None)] | 14 | 13 | 14 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1ccccc1SCC=C | 21 | 21 | [0.1557541 0.08930665 0.28720615 0.17402344] | [0.30267108 0.09394532 0.84725811 0.18945314] | 1H NMR | 400 MHz | CDCl3 | 7.44-7.36 (m, 2H), 7.25-7.17 (m, 2H), 5.93-5.79 (m, 1H), 5.63 (brs, 2H), 5.14-5.03 (m, 2H), 4.18 (t, J = 7.4 Hz, 1H), 3.56-3.50 (m, 2H), 2.22-2.10 (m, 1H), 1.76-1.64 (m, 1H), 1.41-1.29 (m, 1H), 1.28-1.18 (m, 1H), 0.91 (t, J = 7.3 Hz, 3H) | null | [('m', [], '2H', 7.44, 7.36), ('m', [], '2H', 7.25, 7.17), ('m', [], '1H', 5.93, 5.79), ('brs', [], '2H', 5.63, 5.63), ('m', [], '2H', 5.14, 5.03), ('t', ['7.4Hz'], '1H', 4.18, 4.18), ('m', [], '2H', 3.56, 3.5), ('m', [], '1H', 2.22, 2.1), ('m', [], '1H', 1.76, 1.64), ('m', [], '1H', 1.41, 1.29), ('m', [], '1H', 1.28, ... | 19 | 12 | 19 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1ccccc1SCC=C | 21 | 21 | [0.1557541 0.08930665 0.28720615 0.17402344] | [0.30267108 0.09394532 0.84725811 0.18945314] | 13C NMR | 101 MHz | CDCl3 | 175.7, 140.9, 134.5, 133.2, 131.2, 127.6, 127.5, 118.2, 47.8, 38.1, 34.6, 20.9, 14.1 | null | [(175.7, None, None), (140.9, None, None), (134.5, None, None), (133.2, None, None), (131.2, None, None), (127.6, None, None), (127.5, None, None), (118.2, None, None), (47.8, None, None), (38.1, None, None), (34.6, None, None), (20.9, None, None), (14.1, None, None)] | 14 | 14 | 13 |
10.1021_acs.orglett.2c00334 | c1(SC)ccc(F)cc1C(CCC)C(N)=O | 21 | 21 | [0.15078323 0.40078126 0.25406699 0.48515628] | [0.26953192 0.42734377 0.84725811 0.49609379] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.23 (m, 1H), 7.15 (dd, J = 9.9, 2.8 Hz, 1H), 6.97-6.89 (m, 1H), 5.99 (brs, 1H), 5.72 (brs, 1H), 4.06 (t, J = 7.0 Hz, 1H), 2.43 (s, 3H), 2.15-2.02 (m, 1H), 1.75-1.61 (m, 1H), 1.42-1.16 (m, 2H), 0.91 (t, J = 7.3 Hz, 3H) | null | [('m', [], '1H', 7.31, 7.23), ('dd', ['9.9Hz', '2.8Hz'], '1H', 7.15, 7.15), ('m', [], '1H', 6.97, 6.89), ('brs', [], '1H', 5.99, 5.99), ('brs', [], '1H', 5.72, 5.72), ('t', ['7.0Hz'], '1H', 4.06, 4.06), ('s', [], '3H', 2.43, 2.43), ('m', [], '1H', 2.15, 2.02), ('m', [], '1H', 1.75, 1.61), ('m', [], '2H', 1.42, 1.16), (... | 16 | 9 | 16 |
10.1021_acs.orglett.2c00334 | c1(SC)ccc(F)cc1C(CCC)C(N)=O | 21 | 21 | [0.15078323 0.40078126 0.25406699 0.48515628] | [0.26953192 0.42734377 0.84725811 0.49609379] | 19F NMR | 376 MHz | CDCl3 | -115.1(s) | null | [(-115.1, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.2c00334 | c1(SC)ccc(Cl)cc1C(CCC)C(N)=O | 21 | 21 | [0.15354483 0.76132818 0.26124712 0.84843753] | [0.14802163 0.87031254 0.85278131 0.92968757] | 1H NMR | 400 MHz | CDCl3 | 7.39 (d, J = 2.1 Hz, 1H), 7.23-7.13 (m, 2H), 5.71 (brd, J = 29.5 Hz, 2H), 3.96 (t, J = 7.3 Hz, 1H), 2.46 (s, 3H), 2.19-2.03 (m, 1H), 1.77-1.63 (m, 1H), 1.42-1.18 (m, 2H), 0.92 (t, J = 7.3 Hz, 3H) | null | [('d', ['2.1Hz'], '1H', 7.39, 7.39), ('m', [], '2H', 7.23, 7.13), ('brd', ['29.5Hz'], '2H', 5.71, 5.71), ('t', ['7.3Hz'], '1H', 3.96, 3.96), ('s', [], '3H', 2.46, 2.46), ('m', [], '1H', 2.19, 2.03), ('m', [], '1H', 1.77, 1.63), ('m', [], '2H', 1.42, 1.18), ('t', ['7.3Hz'], '3H', 0.92, 0.92)] | 16 | 9 | 16 |
10.1021_acs.orglett.2c00334 | c1(SC)ccc(Cl)cc1C(CCC)C(N)=O | 21 | 21 | [0.15354483 0.76132818 0.26124712 0.84843753] | [0.14802163 0.87031254 0.85278131 0.92968757] | 13C NMR | 101 MHz | CDCl3 | 175.0, 140.3, 135.6, 132.2, 128.1, 128.0, 127.6, 47.6, 34.6, 20.9, 16.9, 14.0 | null | [(175.0, None, None), (140.3, None, None), (135.6, None, None), (132.2, None, None), (128.1, None, None), (128.0, None, None), (127.6, None, None), (47.6, None, None), (34.6, None, None), (20.9, None, None), (16.9, None, None), (14.0, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.2c00334 | c1(SC)ccc(Br)cc1C(CCC)C(N)=O | 22 | 22 | [0.15105939 0.23632814 0.25848553 0.32382815] | [0.14857395 0.34414064 0.84670582 0.41289065] | 1H NMR | 400 MHz | CDCl3 | 7.51 (d, J = 2.1 Hz, 1H), 7.37-7.29 (m, 1H), 7.12-7.04 (m, 1H), 5.97 (brs, 1H), 5.68 (brs, 1H), 3.93 (t, J = 7.4 Hz, 1H), 2.45 (s, 3H), 2.15-2.00 (m, 1H), 1.74-1.61 (m, 1H), 1.41-1.16 (m, 2H), 0.91 (t, J = 7.3 Hz, 3H) | null | [('d', ['2.1Hz'], '1H', 7.51, 7.51), ('m', [], '1H', 7.37, 7.29), ('m', [], '1H', 7.12, 7.04), ('brs', [], '1H', 5.97, 5.97), ('brs', [], '1H', 5.68, 5.68), ('t', ['7.4Hz'], '1H', 3.93, 3.93), ('s', [], '3H', 2.45, 2.45), ('m', [], '1H', 2.15, 2.0), ('m', [], '1H', 1.74, 1.61), ('m', [], '2H', 1.41, 1.16), ('t', ['7.3H... | 16 | 9 | 16 |
10.1021_acs.orglett.2c00334 | c1(SC)ccc(Br)cc1C(CCC)C(N)=O | 22 | 22 | [0.15105939 0.23632814 0.25848553 0.32382815] | [0.14857395 0.34414064 0.84670582 0.41289065] | 13C NMR | 101 MHz | CDCl3 | 175.1, 140.5, 136.3, 130.8, 130.3, 128.1, 120.0, 47.6, 34.6, 20.9, 16.6, 14.0 | null | [(175.1, None, None), (140.5, None, None), (136.3, None, None), (130.8, None, None), (130.3, None, None), (128.1, None, None), (120.0, None, None), (47.6, None, None), (34.6, None, None), (20.9, None, None), (16.6, None, None), (14.0, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.2c00334 | c1(OS(=O)(=O)C(F)(F)F)ccc(SC)c(C(CCC)C(N)=O)c1 | 22 | 22 | [0.14857395 0.5417969 0.26124712 0.62929689] | [0.14857395 0.67734381 0.84781045 0.74609382] | 1H NMR | 400 MHz | CDCl3 | 7.36 (d, J = 2.7 Hz, 1H), 7.29-7.25 (m, 1H), 7.17 (dd, J = 8.8, 2.7 Hz, 1H), 5.92 (brs, 1H), 5.70 (brs, 1H), 3.97 (t, J = 7.4 Hz, 1H), 2.52 (s, 3H), 2.17-2.05 (m, 1H), 1.79-1.64 (m, 1H), 1.44-1.19 (m, 2H), 0.93 (t, J = 7.3 Hz, 3H) | null | [('d', ['2.7Hz'], '1H', 7.36, 7.36), ('m', [], '1H', 7.29, 7.25), ('dd', ['8.8Hz', '2.7Hz'], '1H', 7.17, 7.17), ('brs', [], '1H', 5.92, 5.92), ('brs', [], '1H', 5.7, 5.7), ('t', ['7.4Hz'], '1H', 3.97, 3.97), ('s', [], '3H', 2.52, 2.52), ('m', [], '1H', 2.17, 2.05), ('m', [], '1H', 1.79, 1.64), ('m', [], '2H', 1.44, 1.1... | 16 | 9 | 16 |
10.1021_acs.orglett.2c00334 | c1(OS(=O)(=O)C(F)(F)F)ccc(SC)c(C(CCC)C(N)=O)c1 | 22 | 22 | [0.14857395 0.5417969 0.26124712 0.62929689] | [0.14857395 0.67734381 0.84781045 0.74609382] | 13C NMR | 101 MHz | CDCl3 | 174.5, 147.7, 140.5, 138.1, 127.4, 120.7, 120.5, 118.85 (q, J = 320.9 Hz), 47.6, 34.8, 20.8, 16.4, 13.9 | null | [(174.5, None, None), (147.7, None, None), (140.5, None, None), (138.1, None, None), (127.4, None, None), (120.7, None, None), (120.5, None, None), (118.85, 'q', 320.9), (47.6, None, None), (34.8, None, None), (20.8, None, None), (16.4, None, None), (13.9, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.2c00334 | c1(OS(=O)(=O)C(F)(F)F)ccc(SC)c(C(CCC)C(N)=O)c1 | 22 | 22 | [0.14857395 0.5417969 0.26124712 0.62929689] | [0.14857395 0.67734381 0.84781045 0.74609382] | 19F NMR | 376 MHz | CDCl3 | -72.74(s) | null | [(-72.74, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.2c00334 | c1(SC)ccc(B2OC(C)(C)C(C)(C)O2)cc1C(CCC)C(N)=O | 23 | 23 | [0.15354483 0.09101563 0.30101414 0.19316407] | [0.31758373 0.09433594 0.84118263 0.13515626] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 0.9 Hz, 1H), 7.64 (dd, J = 7.9, 1.1 Hz, 1H), 7.20-1.14 (m, 1H), 5.59 (brs, 2H), 3.93 (t, J = 7.3 Hz, 1H), 2.48 (s, 3H), 2.25-2.11 (m, 1H), 1.84-1.72 (m, 1H), 1.41-1.19 (m, 14H), 0.91 (t, J = 7.3 Hz, 3H) | null | [('d', ['0.9Hz'], '1H', 7.74, 7.74), ('dd', ['7.9Hz', '1.1Hz'], '1H', 7.64, 7.64), ('m', [], '1H', 7.2, 1.14), ('brs', [], '2H', 5.59, 5.59), ('t', ['7.3Hz'], '1H', 3.93, 3.93), ('s', [], '3H', 2.48, 2.48), ('m', [], '1H', 2.25, 2.11), ('m', [], '1H', 1.84, 1.72), ('m', [], '14H', 1.41, 1.19), ('t', ['7.3Hz'], '3H', 0.... | 28 | 10 | 28 |
10.1021_acs.orglett.2c00334 | c1(SC)ccc(B2OC(C)(C)C(C)(C)O2)cc1C(CCC)C(N)=O | 23 | 23 | [0.15354483 0.09101563 0.30101414 0.19316407] | [0.31758373 0.09433594 0.84118263 0.13515626] | 13C NMR | 101 MHz | CDCl3 | 175.6, 141.3, 137.1, 134.1, 133.4, 124.5, 83.9, 47.7, 34.2, 24.99, 24.95, 21.0, 15.8, 14.1 | null | [(175.6, None, None), (141.3, None, None), (137.1, None, None), (134.1, None, None), (133.4, None, None), (124.5, None, None), (83.9, None, None), (47.7, None, None), (34.2, None, None), (24.99, None, None), (24.95, None, None), (21.0, None, None), (15.8, None, None), (14.1, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.2c00334 | C(#Cc1ccc(SC)c(C(CCC)C(N)=O)c1)c1ccccc1 | 23 | 23 | [0.1516117 0.42890626 0.29714789 0.52109377] | [0.29217701 0.42812501 0.84781045 0.52343754] | 1H NMR | 400 MHz | CDCl3 | 7.56 (d, J = 1.6 Hz, 1H), 7.54-7.48 (m, 2H), 7.42-7.38 (m, 1H), 7.38-7.29 (m, 3H), 7.21-7.16 (m, 1H), 5.62 (brs, 1H), 5.36 (brs, 1H), 3.96 (t, J = 7.4 Hz, 1H), 2.52 (s, 3H), 2.24-2.07 (m, 1H), 1.85-1.71 (m, 1H), 1.45-1.20 (m, 2H), 0.94 (t, J = 7.3 Hz, 3H) | null | [('d', ['1.6Hz'], '1H', 7.56, 7.56), ('m', [], '2H', 7.54, 7.48), ('m', [], '1H', 7.42, 7.38), ('m', [], '3H', 7.38, 7.29), ('m', [], '1H', 7.21, 7.16), ('brs', [], '1H', 5.62, 5.62), ('brs', [], '1H', 5.36, 5.36), ('t', ['7.4Hz'], '1H', 3.96, 3.96), ('s', [], '3H', 2.52, 2.52), ('m', [], '1H', 2.24, 2.07), ('m', [], '... | 21 | 12 | 21 |
10.1021_acs.orglett.2c00334 | C(#Cc1ccc(SC)c(C(CCC)C(N)=O)c1)c1ccccc1 | 23 | 23 | [0.1516117 0.42890626 0.29714789 0.52109377] | [0.29217701 0.42812501 0.84781045 0.52343754] | 13C NMR | 101 MHz | CDCl3 | 175.1, 138.1, 138.0, 131.7, 130.9, 130.4, 128.5, 128.4, 125.6, 123.3, 120.7, 90.1, 89.1, 47.5, 34.5, 20.9, 16.1, 14.1 | null | [(175.1, None, None), (138.1, None, None), (138.0, None, None), (131.7, None, None), (130.9, None, None), (130.4, None, None), (128.5, None, None), (128.4, None, None), (125.6, None, None), (123.3, None, None), (120.7, None, None), (90.1, None, None), (89.1, None, None), (47.5, None, None), (34.5, None, None), (20.9, N... | 20 | 18 | 18 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1c(Sc2ccc3ccccc3c2)ccc2ccccc12 | 23 | 23 | [0.1502309 0.75781257 0.33387714 0.82890628] | [0.33967651 0.76132818 0.84725811 0.83906254] | 1H NMR | 400 MHz | CDCl3 | 8.21-8.08 (m, 1H), 7.86-7.72 (m, 4H), 7.73-7.66 (m, 2H), 7.56-7.43 (m, 5H), 7.38-7.30 (m, 1H), 5.36 (brs, 1H), 5.25-4.95 (m, 2H), 2.64-2.52 (m, 1H), 1.98-1.86 (m, 1H), 1.51-1.36 (m, 1H), 1.15-0.98 (m, 1H), 0.83 (t, J = 7.3 Hz, 3H) | null | [('m', [], '1H', 8.21, 8.08), ('m', [], '4H', 7.86, 7.72), ('m', [], '2H', 7.73, 7.66), ('m', [], '5H', 7.56, 7.43), ('m', [], '1H', 7.38, 7.3), ('brs', [], '1H', 5.36, 5.36), ('m', [], '2H', 5.25, 4.95), ('m', [], '1H', 2.64, 2.52), ('m', [], '1H', 1.98, 1.86), ('m', [], '1H', 1.51, 1.36), ('m', [], '1H', 1.15, 0.98),... | 23 | 18 | 23 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1c(Sc2ccc3ccccc3c2)ccc2ccccc12 | 23 | 23 | [0.1502309 0.75781257 0.33387714 0.82890628] | [0.33967651 0.76132818 0.84725811 0.83906254] | 13C NMR | 101 MHz | CDCl3 | 176.0, 138.7, 134.1, 133.9, 133.8, 133.4, 132.3, 132.0, 130.5, 129.3, 129.01, 128.98, 128.88, 127.9, 127.8, 127.4, 127.1, 127.0, 126.6, 126.5, 125.7, 48.5, 33.7, 21.7, 14.3 | null | [(176.0, None, None), (138.7, None, None), (134.1, None, None), (133.9, None, None), (133.8, None, None), (133.4, None, None), (132.3, None, None), (132.0, None, None), (130.5, None, None), (129.3, None, None), (129.01, None, None), (128.98, None, None), (128.88, None, None), (127.9, None, None), (127.8, None, None), (... | 25 | 25 | 25 |
10.1021_acs.orglett.2c00334 | c1(SC)ccc2ccccc2c1C(CCC)C(N)=O | 24 | 24 | [0.15050707 0.25976564 0.26594183 0.34804689] | [0.28223527 0.28847658 0.85001971 0.35605471] | 1H NMR | 400 MHz | CDCl3 | 7.99 (d, J = 8.0 Hz, 1H), 7.82-7.73 (m, 2H), 7.52-7.39 (m, 3H), 5.53 (brs, 1H), 5.22 (brs, 1H), 4.79 (t, J = 8.0 Hz, 1H), 2.58 (s, 3H), 2.57-2.48 (m, 1H), 1.98-1.85 (m, 1H), 1.48-1.31 (m, 1H), 1.15-0.99 (m, 1H), 0.85 (t, J = 7.3 Hz, 3H) | null | [('d', ['8.0Hz'], '1H', 7.99, 7.99), ('m', [], '2H', 7.82, 7.73), ('m', [], '3H', 7.52, 7.39), ('brs', [], '1H', 5.53, 5.53), ('brs', [], '1H', 5.22, 5.22), ('t', ['8.0Hz'], '1H', 4.79, 4.79), ('s', [], '3H', 2.58, 2.58), ('m', [], '1H', 2.57, 2.48), ('m', [], '1H', 1.98, 1.85), ('m', [], '1H', 1.48, 1.31), ('m', [], '... | 19 | 12 | 19 |
10.1021_acs.orglett.2c00334 | c1(SC)ccc2ccccc2c1C(CCC)C(N)=O | 24 | 24 | [0.15050707 0.25976564 0.26594183 0.34804689] | [0.28223527 0.28847658 0.85001971 0.35605471] | 13C NMR | 101 MHz | CDCl3 | 176.3, 136.3, 134.8, 132.7, 131.6, 128.9, 128.8, 127.0, 125.7, 125.2, 125.0, 47.7, 33.3, 21.6, 17.8, 14.3 | null | [(176.3, None, None), (136.3, None, None), (134.8, None, None), (132.7, None, None), (131.6, None, None), (128.9, None, None), (128.8, None, None), (127.0, None, None), (125.7, None, None), (125.2, None, None), (125.0, None, None), (47.7, None, None), (33.3, None, None), (21.6, None, None), (17.8, None, None), (14.3, N... | 16 | 16 | 16 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1cc(C)ccc1Sc1ccc(Cl)cc1 | 27 | 27 | [0.14912627 0.84453128 0.31426979 0.91484378] | [0.46339607 0.40078126 0.85222902 0.46796879] | 1H NMR | 400 MHz | CDCl3 | 7.79 (d, J = 7.8 Hz, 0.86H), 7.54-7.45 (m, 1H), 7.41-7.31 (m, 1H), 7.30-7.14 (m, 6H), 6.96 (s, 0.14H), 5.78-5.62 (m, 1.06H), 5.26 (brs, 0.94H), 4.33 (t, J = 7.4 Hz, 0.14H), 3.94 (dd, J = 9.1, 6.3 Hz, 0.86H), 2.30-2.10 (m, 1H), 1.99-1.88 (m, 0.86H), 1.78-1.67 (m, 0.14H), 1.43-1.32 (m, 0.28H), 1.28-1.14 (m, 1.92H), 0.91 ... | mixture of 5fa and 5fa | [('d', ['7.8Hz'], '0.86H', 7.79, 7.79), ('m', [], '1H', 7.54, 7.45), ('m', [], '1H', 7.41, 7.31), ('m', [], '6H', 7.3, 7.14), ('s', [], '0.14H', 6.96, 6.96), ('m', [], '1.06H', 5.78, 5.62), ('brs', [], '0.94H', 5.26, 5.26), ('t', ['7.4Hz'], '0.14H', 4.33, 4.33), ('dd', ['9.1Hz', '6.3Hz'], '0.86H', 3.94, 3.94), ('m', []... | 20 | 11 | 19.2 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1cc(C)ccc1Sc1ccc(Cl)cc1 | 27 | 27 | [0.14912627 0.84453128 0.31426979 0.91484378] | [0.46339607 0.40078126 0.85222902 0.46796879] | 13C NMR | 101 MHz | CDCl3 | 175.5, 174.4, 156.6, 156.3, 148.4, 145.2, 141.3, 134.8, 132.8, 132.2, 129.5, 129.2, 128.5, 128.3, 128.2, 128.1, 127.2, 126.6, 126.0, 125.9, 125.3, 123.4, 123.3, 121.8, 121.0, 113.3, 111.7, 111.3, 48.2, 43.9, 43.8, 35.2, 32.5, 20.9, 14.1, 13.9 | mixture of 5g and 5g | [(175.5, None, None), (174.4, None, None), (156.6, None, None), (156.3, None, None), (148.4, None, None), (145.2, None, None), (141.3, None, None), (134.8, None, None), (132.8, None, None), (132.2, None, None), (129.5, None, None), (129.2, None, None), (128.5, None, None), (128.3, None, None), (128.2, None, None), (128... | 18 | 16 | 36 |
10.1021_acs.orglett.2c00334 | C(CCC)(C(N)=O)c1cc(Cl)ccc1Sc1ccc(C)cc1 | 27 | 28 | [0.3438189 0.84453128 0.513381 0.91484378] | [0.14802163 0.12236329 0.84725811 0.1629883 ] | 1H NMR | 400 MHz | CDCl3 | 7.45 (d, J = 2.3 Hz, 0.31H), 7.33-7.28 (m, 1.38H), 7.21-7.17 (m, 0.46H), 7.16-7.11 (m, 1.38H), 7.10-7.06 (m, 0.31H), 7.05 (s, 1H), 7.02-6.98 (m, 0.69H), 6.98-6.93 (m, 1.38H), 5.52-5.34 (m, 1H), 5.24 (brs, 1H), 4.07-3.99 (m, 1H), 2.29 (s, 2.06H), 2.25 (s, 0.94H), 2.07-1.93 (m, 1H), 1.59-1.43 (m, 1H), 1.28-1.14 (m, 1H), ... | mixture of 5h and 5h | [('d', ['2.3Hz'], '0.31H', 7.45, 7.45), ('m', [], '1.38H', 7.33, 7.28), ('m', [], '0.46H', 7.21, 7.17), ('m', [], '1.38H', 7.16, 7.11), ('m', [], '0.31H', 7.1, 7.06), ('s', [], '1H', 7.05, 7.05), ('m', [], '0.69H', 7.02, 6.98), ('m', [], '1.38H', 6.98, 6.93), ('m', [], '1H', 5.52, 5.34), ('brs', [], '1H', 5.24, 5.24), ... | 20 | 11 | 19.91 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.