Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_anie.202100668 | O=C(NC1CCCc2ccccc21)c1ccc(Cl)cc1 | 16 | 16 | [0.14533549 0.61796878 0.31164985 0.67031252] | [0.08694853 0.68203127 0.91397065 0.7804688 ] | 13C NMR | 125 MHz | CDCl3 | 165.6, 137.8, 137.7, 136.4, 133.0, 129.3, 128.8, 128.7, 128.4, 127.5, 126.4, 48.1, 30.1, 29.3, 20.0 | null | [(165.6, None, None), (137.8, None, None), (137.7, None, None), (136.4, None, None), (133.0, None, None), (129.3, None, None), (128.8, None, None), (128.7, None, None), (128.4, None, None), (127.5, None, None), (126.4, None, None), (48.1, None, None), (30.1, None, None), (29.3, None, None), (20.0, None, None)] | 17 | 15 | 15 |
10.1002_anie.202100668 | [N+](c1ccc(C(=O)NC2c3ccccc3Cc3ccccc32)cc1)(=O)[O-] | 16 | 16 | [0.14710479 0.8039063 0.30431987 0.87578128] | [0.08694853 0.88593755 0.91093754 0.93984384] | 1H NMR | 500 MHz | CDCl3 | 8.12 (d, J = 8.8 Hz, 2H), 7.83 (d, J = 8.7 Hz, 2H), 7.48 (d, J = 7.3 Hz, 2H), 7.39-7.17 (m, 6H), 6.96 (d, J = 8.6 Hz, 1H), 6.37 (d, J = 8.6 Hz, 1H), 4.12 (d, J = 19.0 Hz, 1H), 3.98 (d, J = 18.4 Hz, 1H) | null | [('d', ['8.8Hz'], '2H', 8.12, 8.12), ('d', ['8.7Hz'], '2H', 7.83, 7.83), ('d', ['7.3Hz'], '2H', 7.48, 7.48), ('m', [], '6H', 7.39, 7.17), ('d', ['8.6Hz'], '1H', 6.96, 6.96), ('d', ['8.6Hz'], '1H', 6.37, 6.37), ('d', ['19.0Hz'], '1H', 4.12, 4.12), ('d', ['18.4Hz'], '1H', 3.98, 3.98)] | 16 | 9 | 16 |
10.1002_anie.202100668 | [N+](c1ccc(C(=O)NC2c3ccccc3Cc3ccccc32)cc1)(=O)[O-] | 16 | 16 | [0.14710479 0.8039063 0.30431987 0.87578128] | [0.08694853 0.88593755 0.91093754 0.93984384] | 13C NMR | 125 MHz | CDCl3 | 165.2, 149.5, 139.7, 135.8, 135.6, 128.3, 128.0, 127.8, 127.4, 127.3, 126.9, 123.7, 51.3, 34.7 | null | [(165.2, None, None), (149.5, None, None), (139.7, None, None), (135.8, None, None), (135.6, None, None), (128.3, None, None), (128.0, None, None), (127.8, None, None), (127.4, None, None), (127.3, None, None), (126.9, None, None), (123.7, None, None), (51.3, None, None), (34.7, None, None)] | 21 | 13 | 14 |
10.1002_anie.202100668 | [N+](c1ccc(C(=O)NC2c3ccccc3Oc3ccccc32)cc1)(=O)[O-] | 17 | 17 | [0.14862133 0.12089845 0.2982537 0.19316407] | [0.08644302 0.20371094 0.91144307 0.2826172 ] | 1H NMR | 400 MHz | CDCl3 | 8.26 (d, J = 8.7 Hz, 2H), 7.93 (d, J = 8.7 Hz, 2H), 7.56 (d, J = 7.6 Hz, 2H), 7.36 (t, J = 7.7 Hz, 2H), 7.19-7.13 (m, 4H), 6.77 (d, J = 8.9 Hz, 1H), 6.67 (d, J = 8.5 Hz, 1H) | null | [('d', ['8.7Hz'], '2H', 8.26, 8.26), ('d', ['8.7Hz'], '2H', 7.93, 7.93), ('d', ['7.6Hz'], '2H', 7.56, 7.56), ('t', ['7.7Hz'], '2H', 7.36, 7.36), ('m', [], '4H', 7.19, 7.13), ('d', ['8.9Hz'], '1H', 6.77, 6.77), ('d', ['8.5Hz'], '1H', 6.67, 6.67)] | 14 | 8 | 14 |
10.1002_anie.202100668 | [N+](c1ccc(C(=O)NC2c3ccccc3Oc3ccccc32)cc1)(=O)[O-] | 17 | 17 | [0.14862133 0.12089845 0.2982537 0.19316407] | [0.08644302 0.20371094 0.91144307 0.2826172 ] | 13C NMR | 400 MHz | CDCl3 | 164.4, 151.2, 150.1, 139.6, 132.1, 129.7, 129.7, 128.3, 123.8, 120.5, 116.9, 44.9 | null | [(164.4, None, None), (151.2, None, None), (150.1, None, None), (139.6, None, None), (132.1, None, None), (129.7, None, None), (129.7, None, None), (128.3, None, None), (123.8, None, None), (120.5, None, None), (116.9, None, None), (44.9, None, None)] | 20 | 12 | 12 |
10.1002_anie.202100668 | O=C(NC1CCCCCCC1)c1ccc([N+](=O)[O-])cc1 | 17 | 17 | [0.14280792 0.30371096 0.31594672 0.3529297 ] | [0.08694853 0.36347657 0.91093754 0.44140629] | 1H NMR | 400 MHz | CDCl3 | 8.31 (d, J = 8.6 Hz, 2H), 7.92 (d, J = 8.7 Hz, 2H), 6.08 (d, J = 4.6 Hz, 1H), 4.28-4.18 (m, 1H), 2.02-1.92 (m, 2H), 1.82-1.58 (m, 12H) | null | [('d', ['8.6Hz'], '2H', 8.31, 8.31), ('d', ['8.7Hz'], '2H', 7.92, 7.92), ('d', ['4.6Hz'], '1H', 6.08, 6.08), ('m', [], '1H', 4.28, 4.18), ('m', [], '2H', 2.02, 1.92), ('m', [], '12H', 1.82, 1.58)] | 20 | 8 | 20 |
10.1002_anie.202100668 | O=C(NC1CCCCCCC1)c1ccc([N+](=O)[O-])cc1 | 17 | 17 | [0.14280792 0.30371096 0.31594672 0.3529297 ] | [0.08694853 0.36347657 0.91093754 0.44140629] | 13C NMR | 150 MHz | CDCl3 | 164.3, 149.5, 140.7, 128.0, 123.8, 50.4, 32.4, 29.7, 27.1, 25.5, 23.7 | null | [(164.3, None, None), (149.5, None, None), (140.7, None, None), (128.0, None, None), (123.8, None, None), (50.4, None, None), (32.4, None, None), (29.7, None, None), (27.1, None, None), (25.5, None, None), (23.7, None, None)] | 15 | 10 | 11 |
10.1002_anie.202100668 | [N-]=[N+]=NC(CNC(=O)c1ccc(Cl)cc1)c1ccccc1 | 19 | 19 | [0.13724725 0.80937503 0.27171418 0.87187503] | [0.08694853 0.88281258 0.90992657 0.93906256] | 1H NMR | 300 MHz | CDCl3 | 7.71 (d, J = 8.4 Hz, 2H), 7.45-7.35 (m, 7H), 6.48 (br s, 1H), 4.83 (dd, J = 9.0, 4.7 Hz, 1H), 3.88 (m, 1H), 3.46 (m, 1H) | null | [('d', ['8.4Hz'], '2H', 7.71, 7.71), ('m', [], '7H', 7.45, 7.35), ('brs', [], '1H', 6.48, 6.48), ('dd', ['9.0Hz', '4.7Hz'], '1H', 4.83, 4.83), ('m', [], '1H', 3.88, 3.88), ('m', [], '1H', 3.46, 3.46)] | 13 | 8 | 13 |
10.1002_anie.202100668 | [N-]=[N+]=NC(CNC(=O)c1ccc(Cl)cc1)c1ccccc1 | 19 | 19 | [0.13724725 0.80937503 0.27171418 0.87187503] | [0.08694853 0.88281258 0.90992657 0.93906256] | 13C NMR | 100 MHz | CDCl3 | 166.6, 138.1, 136.9, 132.4, 129.1, 129.0, 128.9, 128.4, 126.9, 65.2, 45.3 | null | [(166.6, None, None), (138.1, None, None), (136.9, None, None), (132.4, None, None), (129.1, None, None), (129.0, None, None), (128.9, None, None), (128.4, None, None), (126.9, None, None), (65.2, None, None), (45.3, None, None)] | 15 | 11 | 11 |
10.1002_anie.202100668 | [C-]#[N+]CC(NC(=O)c1ccc(Cl)cc1)c1ccccc1 | 20 | 20 | [0.13851103 0.12070313 0.25477942 0.18320313] | [0.08492647 0.19550782 0.90992657 0.27363282] | 1H NMR | 400 MHz | CDCl3 | 7.71 (d, J = 8.4 Hz, 2H), 7.45-7.35 (m, 7H), 6.75 (d, J = 7.0 Hz, 1H), 5.44 (m, 1H), 3.16 (dd, J = 16.8, 6.6 Hz, 1H), 3.02 (dd, J = 16.8, 4.5 Hz, 1H) | null | [('d', ['8.4Hz'], '2H', 7.71, 7.71), ('m', [], '7H', 7.45, 7.35), ('d', ['7.0Hz'], '1H', 6.75, 6.75), ('m', [], '1H', 5.44, 5.44), ('dd', ['16.8Hz', '6.6Hz'], '1H', 3.16, 3.16), ('dd', ['16.8Hz', '4.5Hz'], '1H', 3.02, 3.02)] | 13 | 8 | 13 |
10.1002_anie.202100668 | [C-]#[N+]CC(NC(=O)c1ccc(Cl)cc1)c1ccccc1 | 20 | 20 | [0.13851103 0.12070313 0.25477942 0.18320313] | [0.08492647 0.19550782 0.90992657 0.27363282] | 13C NMR | 100 MHz | CDCl3 | 166.3, 138.4, 137.9, 131.8, 129.4, 129.0, 128.9, 128.6, 126.5, 117.1, 50.3, 24.2 | null | [(166.3, None, None), (138.4, None, None), (137.9, None, None), (131.8, None, None), (129.4, None, None), (129.0, None, None), (128.9, None, None), (128.6, None, None), (126.5, None, None), (117.1, None, None), (50.3, None, None), (24.2, None, None)] | 16 | 12 | 12 |
10.1002_anie.202100668 | O=C(NCC(c1ccccc1)N1CCCCC1)c1ccc(Cl)cc1 | 20 | 20 | [0.13674174 0.29453127 0.26893384 0.37695316] | [0.08644302 0.38750003 0.91093754 0.48593752] | 1H NMR | 400 MHz | CDCl3 | 7.69 (d, J = 8.5 Hz, 2H), 7.42 (d, J = 8.5 Hz, 2H), 7.37-7.32 (m, 3H), 7.23 (d, J = 6.7 Hz, 2H), 6.97 (s, 1H), 3.86-3.81 (m, 1H), 3.76-3.63 (m, 2H), 2.53-2.47 (m, 2H), 2.32 (s, 2H), 1.64-1.51 (m, 4H), 1.43-1.33 (m, 2H) | null | [('d', ['8.5Hz'], '2H', 7.69, 7.69), ('d', ['8.5Hz'], '2H', 7.42, 7.42), ('m', [], '3H', 7.37, 7.32), ('d', ['6.7Hz'], '2H', 7.23, 7.23), ('s', [], '1H', 6.97, 6.97), ('m', [], '1H', 3.86, 3.81), ('m', [], '2H', 3.76, 3.63), ('m', [], '2H', 2.53, 2.47), ('s', [], '2H', 2.32, 2.32), ('m', [], '4H', 1.64, 1.51), ('m', []... | 23 | 11 | 23 |
10.1002_anie.202100668 | O=C(NCC(c1ccccc1)N1CCCCC1)c1ccc(Cl)cc1 | 20 | 20 | [0.13674174 0.29453127 0.26893384 0.37695316] | [0.08644302 0.38750003 0.91093754 0.48593752] | 13C NMR | 100 MHz | CDCl3 | 166.1, 137.6, 136.4, 133.1, 128.9, 128.6, 128.3, 128.2, 127.9, 68.0, 50.4, 40.2, 26.6, 24.5 | null | [(166.1, None, None), (137.6, None, None), (136.4, None, None), (133.1, None, None), (128.9, None, None), (128.6, None, None), (128.3, None, None), (128.2, None, None), (127.9, None, None), (68.0, None, None), (50.4, None, None), (40.2, None, None), (26.6, None, None), (24.5, None, None)] | 20 | 14 | 14 |
10.1002_anie.202100668 | O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(Cl)cc1 | 20 | 20 | [0.13851103 0.50781254 0.27398899 0.60312502] | [0.08644302 0.61328129 0.91144307 0.71406255] | 1H NMR | 400 MHz | CDCl3 | 8.18 (br s, 1H), 7.52 (d, J = 8.4 Hz, 2H), 7.46 (m, 1H), 7.38-7.28 (m, 7H), 7.22 (m, 1H), 7.18 (m, 1H), 7.12 (d, J = 2.0 Hz, 1H), 7.04 (m, 1H), 6.13 (br s, 1H), 4.57 (m, 1H), 4.25 (m, 1H), 4.00 (m, 1H) | null | [('brs', [], '1H', 8.18, 8.18), ('d', ['8.4Hz'], '2H', 7.52, 7.52), ('m', [], '1H', 7.46, 7.46), ('m', [], '7H', 7.38, 7.28), ('m', [], '1H', 7.22, 7.22), ('m', [], '1H', 7.18, 7.18), ('d', ['2.0Hz'], '1H', 7.12, 7.12), ('m', [], '1H', 7.04, 7.04), ('brs', [], '1H', 6.13, 6.13), ('m', [], '1H', 4.57, 4.57), ('m', [], '... | 19 | 14 | 19 |
10.1002_anie.202100668 | O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(Cl)cc1 | 20 | 20 | [0.13851103 0.50781254 0.27398899 0.60312502] | [0.08644302 0.61328129 0.91144307 0.71406255] | 13C NMR | 100 MHz | CDCl3 | 166.5, 142.0, 137.7, 136.6, 132.9, 128.8, 128.3, 128.1, 126.9, 126.8, 122.4, 121.6, 119.7, 119.5, 116.6, 111.3, 44.6, 42.7 | null | [(166.5, None, None), (142.0, None, None), (137.7, None, None), (136.6, None, None), (132.9, None, None), (128.8, None, None), (128.3, None, None), (128.1, None, None), (126.9, None, None), (126.8, None, None), (122.4, None, None), (121.6, None, None), (119.7, None, None), (119.5, None, None), (116.6, None, None), (111... | 23 | 19 | 18 |
10.1002_anie.202100668 | COc1ccc(NC(CNC(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 | 20 | 20 | [0.13876379 0.73515628 0.29951749 0.81640633] | [0.08694853 0.82656252 0.91093754 0.90625008] | 1H NMR | 400 MHz | CDCl3 | 7.63 (d, J = 8.4 Hz, 2H), 7.40 (m, 5H), 7.38 (m, 1H), 7.28 (m, 1H), 6.67 (d, J = 8.3 Hz, 2H), 6.52 (d, J = 8.3 Hz, 2H), 6.33 (br s, 1H), 4.52 (m, 1H), 3.82 (m, 1H), 3.74 (m, 1H), 3.67 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.63, 7.63), ('m', [], '5H', 7.4, 7.4), ('m', [], '1H', 7.38, 7.38), ('m', [], '1H', 7.28, 7.28), ('d', ['8.3Hz'], '2H', 6.67, 6.67), ('d', ['8.3Hz'], '2H', 6.52, 6.52), ('brs', [], '1H', 6.33, 6.33), ('m', [], '1H', 4.52, 4.52), ('m', [], '1H', 3.82, 3.82), ('m', [], '1H', 3.74, 3.74), ('s', []... | 21 | 12 | 20 |
10.1002_anie.202100668 | COc1ccc(NC(CNC(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 | 20 | 20 | [0.13876379 0.73515628 0.29951749 0.81640633] | [0.08694853 0.82656252 0.91093754 0.90625008] | 13C NMR | 100 MHz | CDCl3 | 167.5, 152.2, 141.2, 141.0, 137.9, 132.5, 128.9, 128.8, 128.4, 127.7, 126.5, 114.8, 114.7, 59.8, 55.7, 46.6 | null | [(167.5, None, None), (152.2, None, None), (141.2, None, None), (141.0, None, None), (137.9, None, None), (132.5, None, None), (128.9, None, None), (128.8, None, None), (128.4, None, None), (127.7, None, None), (126.5, None, None), (114.8, None, None), (114.7, None, None), (59.8, None, None), (55.7, None, None), (46.6,... | 22 | 16 | 16 |
10.1002_anie.202100668 | O=C(NCC(Sc1ccccc1)c1ccccc1)c1ccc(Cl)cc1 | 21 | 21 | [0.1352252 0.09970704 0.28789064 0.18154298] | [0.08644302 0.19257813 0.91093754 0.27226564] | 1H NMR | 400 MHz | CDCl3 | 7.54 (d, J = 8.4 Hz, 2H), 7.37-7.30 (m, 8H), 7.26-7.16 (m, 4H), 6.34 (br s, 1H), 4.50 (t, J = 7.4 Hz, 1H), 3.96-3.80 (m, 2H) | null | [('d', ['8.4Hz'], '2H', 7.54, 7.54), ('m', [], '8H', 7.37, 7.3), ('m', [], '4H', 7.26, 7.16), ('brs', [], '1H', 6.34, 6.34), ('t', ['7.4Hz'], '1H', 4.5, 4.5), ('m', [], '2H', 3.96, 3.8)] | 18 | 11 | 18 |
10.1002_anie.202100668 | CC(=O)OC(c1ccccc1)CNC(=O)c1ccc(Cl)cc1 | 21 | 21 | [0.13724725 0.29257815 0.28232998 0.34023439] | [0.08694853 0.3511719 0.91093754 0.4292969 ] | 1H NMR | 400 MHz | CDCl3 | 7.70 (d, J = 8.5 Hz, 2H), 7.45-7.35 (m, 7H), 6.56 (br s, 1H), 6.03 (dd, J = 7.4, 5.0 Hz, 1H), 3.88 (m, 2H), 2.16 (s, 3H) | null | [('d', ['8.5Hz'], '2H', 7.7, 7.7), ('m', [], '7H', 7.45, 7.35), ('brs', [], '1H', 6.56, 6.56), ('dd', ['7.4Hz', '5.0Hz'], '1H', 6.03, 6.03), ('m', [], '2H', 3.88, 3.88), ('s', [], '3H', 2.16, 2.16)] | 16 | 9 | 16 |
10.1002_anie.202100668 | c1(C(O)CNC(=O)c2ccc(Cl)cc2)ccccc1 | 21 | 21 | [0.13851103 0.45078127 0.28005515 0.49765627] | [0.08694853 0.50781254 0.91194861 0.58750002] | 1H NMR | 400 MHz | CDCl3 | 7.75 (d, J = 8.5 Hz, 2H), 7.41 (d, J = 8.5 Hz, 2H), 7.38 (m, 2H), 7.34 (m, 2H), 7.27 (m, 1H), 4.90 (dd, J = 7.4, 5.0 Hz, 1H), 3.84-3.72 (m 1H), 3.51-3.45 (m, 1H) | null | [('d', ['8.5Hz'], '2H', 7.75, 7.75), ('d', ['8.5Hz'], '2H', 7.41, 7.41), ('m', [], '2H', 7.38, 7.38), ('m', [], '2H', 7.34, 7.34), ('m', [], '1H', 7.27, 7.27), ('dd', ['7.4Hz', '5.0Hz'], '1H', 4.9, 4.9), ('m', [], '1H', 3.84, 3.72), ('m', [], '1H', 3.51, 3.45)] | 14 | 9 | 12 |
10.1002_anie.202100668 | c1(C(O)CNC(=O)c2ccc(Cl)cc2)ccccc1 | 21 | 21 | [0.13851103 0.45078127 0.28005515 0.49765627] | [0.08694853 0.50781254 0.91194861 0.58750002] | 13C NMR | 100 MHz | CDCl3 | 167.7, 141.7, 137.6, 132.2, 128.5, 128.3, 128.2, 127.5, 125.6, 72.4, 47.4 | null | [(167.7, None, None), (141.7, None, None), (137.6, None, None), (132.2, None, None), (128.5, None, None), (128.3, None, None), (128.2, None, None), (127.5, None, None), (125.6, None, None), (72.4, None, None), (47.4, None, None)] | 15 | 11 | 11 |
10.1021_acscatal.3c01775 | c1ccc(P(c2ccccc2)c2c([C@H](c3c(C)cccc3)NCc3ccccc3P(C3CCCCC3)C3CCCCC3)cccc2)cc1 | 3 | 3 | [0.1516117 0.2417969 0.31868836 0.3511719 ] | [0.14802163 0.38574222 0.76993339 0.3998047 ] | 1H NMR | 400 MHz | CDCl3 | 7.72-7.69 (m, 1H), 7.41-7.32 (m, 8H), 7.23-7.17 (m, 7H), 7.09-6.98 (m, 6H), 5.94 (d, J = 6.6 Hz, 1H), 4.05-3.69 (m, 2H), 2.20 (s, 3H), 1.86 (d, J = 11.5 Hz, 4H), 1.75 (d, J = 7.8 Hz, 3H), 1.62 (d, J = 8.5 Hz, 4H), 1.48 (d, J = 14.6 Hz, 2H), 1.33-1.25 (m, 2H), 1.19-1.09 (m, 6H), 0.98-0.92 (m, 2H) | null | [('m', [], '1H', 7.72, 7.69), ('m', [], '8H', 7.41, 7.32), ('m', [], '7H', 7.23, 7.17), ('m', [], '6H', 7.09, 6.98), ('d', ['6.6Hz'], '1H', 5.94, 5.94), ('m', [], '2H', 4.05, 3.69), ('s', [], '3H', 2.2, 2.2), ('d', ['11.5Hz'], '4H', 1.86, 1.86), ('d', ['7.8Hz'], '3H', 1.75, 1.75), ('d', ['8.5Hz'], '4H', 1.62, 1.62), ('... | 51 | 23 | 51 |
10.1021_acscatal.3c01775 | c1ccc(P(c2ccccc2)c2c([C@H](c3c(C)cccc3)NCc3ccccc3P(C3CCCCC3)C3CCCCC3)cccc2)cc1 | 3 | 3 | [0.1516117 0.2417969 0.31868836 0.3511719 ] | [0.14802163 0.38574222 0.76993339 0.3998047 ] | 31P NMR | 162 MHz | CDCl3 | -16.36,-17.46 | null | [(-16.36, None, None), (-17.46, None, None)] | 2 | 2 | 2 |
10.1021_acscatal.3c01775 | CCc1c([C@@H](c2c(P(c3ccccc3)c3ccccc3)cccc2)NCc2c(P(C3CCCCC3)C3CCCCC3)cccc2)cccc1 | 3 | 3 | [0.15133554 0.70546876 0.31868836 0.81406256] | [0.14802163 0.84765632 0.84946742 0.89921878] | 1H NMR | 400 MHz | CDCl3 | 7.54-7.50 (m, 2H), 7.39-7.36 (m, 1H), 7.32-7.26 (m, 7H), 7.25-7.20 (m, 3H), 7.19-7.13 (m, 5H), 7.12-7.09 (m, 2H), 7.06-7.02 (m, 2H), 6.03 (d, J = 7.1 Hz, 1H), 4.11-3.92 (m, 2H), 2.60-2.42 (m, 2H), 1.86-1.80 (m, 4H), 1.73 (d, J = 12.3 Hz, 3H), 1.60 (d, J = 9.9 Hz, 4H), 1.48 (d, J = 13.0 Hz, 2H), 1.30-1.25 (m, 2H), 1.17-... | null | [('m', [], '2H', 7.54, 7.5), ('m', [], '1H', 7.39, 7.36), ('m', [], '7H', 7.32, 7.26), ('m', [], '3H', 7.25, 7.2), ('m', [], '5H', 7.19, 7.13), ('m', [], '2H', 7.12, 7.09), ('m', [], '2H', 7.06, 7.02), ('d', ['7.1Hz'], '1H', 6.03, 6.03), ('m', [], '2H', 4.11, 3.92), ('m', [], '2H', 2.6, 2.42), ('m', [], '4H', 1.86, 1.8... | 53 | 24 | 53 |
10.1021_acscatal.3c01775 | CCc1c([C@@H](c2c(P(c3ccccc3)c3ccccc3)cccc2)NCc2c(P(C3CCCCC3)C3CCCCC3)cccc2)cccc1 | 3 | 3 | [0.15133554 0.70546876 0.31868836 0.81406256] | [0.14802163 0.84765632 0.84946742 0.89921878] | 13C NMR | 100 MHz | CDCl3 | 148.7, 148.4, 147.5, 147.3, 142.2, 140.1, 137.9, 137.8, 136.8, 136.7, 136.2, 136.1, 134.8, 134.1, 133.89, 133.86, 133.7, 132.59, 132.56, 129.3, 129.24, 129.18, 128.8, 128.71, 128.65, 128.6, 128.5, 128.43, 128.38, 128.3, 128.0, 127.2, 126.9, 126.1, 125.5, 60.7, 60.4, 51.6, 51.4, 34.1, 34.0, 30.8, 30.7, 30.6, 30.5, 29.4,... | null | [(148.7, None, None), (148.4, None, None), (147.5, None, None), (147.3, None, None), (142.2, None, None), (140.1, None, None), (137.9, None, None), (137.8, None, None), (136.8, None, None), (136.7, None, None), (136.2, None, None), (136.1, None, None), (134.8, None, None), (134.1, None, None), (133.89, None, None), (13... | 46 | 30 | 61 |
10.1021_acscatal.3c01775 | CCc1c([C@@H](c2c(P(c3ccccc3)c3ccccc3)cccc2)NCc2c(P(C3CCCCC3)C3CCCCC3)cccc2)cccc1 | 3 | 3 | [0.15133554 0.70546876 0.31868836 0.81406256] | [0.14802163 0.84765632 0.84946742 0.89921878] | 31P NMR | 162 MHz | CDCl3 | -16.37,-18.02 | null | [(-16.37, None, None), (-18.02, None, None)] | 2 | 2 | 2 |
10.1021_acscatal.3c01775 | CC(C)c1c([C@@H](c2c(P(c3ccccc3)c3ccccc3)cccc2)NCc2c(P(C3CCCCC3)C3CCCCC3)cccc2)cccc1 | 4 | 4 | [0.15133554 0.37148439 0.31868836 0.48164067] | [0.15078323 0.51406251 0.77600892 0.52968751] | 1H NMR | 400 MHz | CDCl3 | 7.70 (d, J = 7.5 Hz, 1H), 7.40-7.37 (m, 1H), 7.36-7.27 (m, 11H), 7.25-7.22 (m, 2H), 7.20 (d, J = 3.4 Hz, 4H), 7.17-7.13 (m, 2H), 7.08-7.03 (m, 1H), 6.12 (d, J = 7.1 Hz, 1H), 4.13-3.97 (m, 2H), 3.02-2.96 (m, 1H), 1.86 (d, J = 8.9 Hz, 4H), 1.72 (d, J = 10.5 Hz, 3H), 1.61 (d, J = 9.5 Hz, 4H), 1.50 (d, J = 12.7 Hz, 2H), 1.... | null | [('d', ['7.5Hz'], '1H', 7.7, 7.7), ('m', [], '1H', 7.4, 7.37), ('m', [], '11H', 7.36, 7.27), ('m', [], '2H', 7.25, 7.22), ('d', ['3.4Hz'], '4H', 7.2, 7.2), ('m', [], '2H', 7.17, 7.13), ('m', [], '1H', 7.08, 7.03), ('d', ['7.1Hz'], '1H', 6.12, 6.12), ('m', [], '2H', 4.13, 3.97), ('m', [], '1H', 3.02, 2.96), ('d', ['8.9H... | 55 | 24 | 55 |
10.1021_acscatal.3c01775 | CC(C)c1c([C@@H](c2c(P(c3ccccc3)c3ccccc3)cccc2)NCc2c(P(C3CCCCC3)C3CCCCC3)cccc2)cccc1 | 4 | 4 | [0.15133554 0.37148439 0.31868836 0.48164067] | [0.15078323 0.51406251 0.77600892 0.52968751] | 31P NMR | 162 MHz | CDCl3 | -16.35,-18.48 | null | [(-16.35, None, None), (-18.48, None, None)] | 2 | 2 | 2 |
10.1021_acscatal.3c01775 | c1ccc(P(c2ccccc2)c2c([C@H](c3c(C)cccc3)N(Cc3c(P(C4CCCCC4)C4CCCCC4)cccc3)C)cccc2)cc1 | 6 | 6 | [0.15133554 0.09394532 0.31868836 0.20351564] | [0.14802163 0.23593752 0.76993339 0.25234376] | 1H NMR | 400 MHz | CDCl3 | 8.14 (dd, J = 7.2, 4.3 Hz, 1H), 7.76 (dd, J = 7.3, 3.5 Hz, 1H), 7.50 (d, J = 7.5 Hz, 1H), 7.42-7.39 (m, 1H), 7.38-7.32 (m, 3H), 7.31-7.29 (m, 3H), 7.20-7.08 (m, 6H), 7.03-6.97 (m, 2H), 6.95-6.91 (m, 3H), 6.86 (d, J = 7.3 Hz, 1H), 5.92 (d, J = 7.3 Hz, 1H), 4.07-3.88 (m, 2H), 2.48 (s, 3H), 2.04 (s, 3H), 1.89-1.76 (m, 5H)... | null | [('dd', ['7.2Hz', '4.3Hz'], '1H', 8.14, 8.14), ('dd', ['7.3Hz', '3.5Hz'], '1H', 7.76, 7.76), ('d', ['7.5Hz'], '1H', 7.5, 7.5), ('m', [], '1H', 7.42, 7.39), ('m', [], '3H', 7.38, 7.32), ('m', [], '3H', 7.31, 7.29), ('m', [], '6H', 7.2, 7.08), ('m', [], '2H', 7.03, 6.97), ('m', [], '3H', 6.95, 6.91), ('d', ['7.3Hz'], '1H... | 53 | 23 | 53 |
10.1021_acscatal.3c01775 | c1ccc(P(c2ccccc2)c2c([C@H](c3c(C)cccc3)N(Cc3c(P(C4CCCCC4)C4CCCCC4)cccc3)C)cccc2)cc1 | 6 | 6 | [0.15133554 0.09394532 0.31868836 0.20351564] | [0.14802163 0.23593752 0.76993339 0.25234376] | 31P NMR | 162 MHz | CDCl3 | -17.69,-18.04 | null | [(-17.69, None, None), (-18.04, None, None)] | 2 | 2 | 2 |
10.1021_acscatal.3c01775 | CCC1=NS(=O)(=O)c2ccc(C)cc21 | 7 | 7 | [0.15133554 0.37324219 0.2833399 0.44531254] | [0.14802163 0.47890626 0.84836274 0.56601565] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 7.7 Hz, 1H), 7.51 (d, J = 7.7 Hz, 1H), 7.46 (s, 1H), 2.98 (q, J = 7.2 Hz, 2H), 2.50 (s, 3H), 1.39 (t, J = 7.2 Hz, 3H) | null | [('d', ['7.7Hz'], '1H', 7.74, 7.74), ('d', ['7.7Hz'], '1H', 7.51, 7.51), ('s', [], '1H', 7.46, 7.46), ('q', ['7.2Hz'], '2H', 2.98, 2.98), ('s', [], '3H', 2.5, 2.5), ('t', ['7.2Hz'], '3H', 1.39, 1.39)] | 11 | 6 | 11 |
10.1021_acscatal.3c01775 | CCC1=NS(=O)(=O)c2ccc(C)cc21 | 7 | 7 | [0.15133554 0.37324219 0.2833399 0.44531254] | [0.14802163 0.47890626 0.84836274 0.56601565] | 13C NMR | 100 MHz | CDCl3 | 177.4, 145.3, 137.1, 134.1, 131.8, 124.4, 122.2, 24.8, 21.8, 9.4 | null | [(177.4, None, None), (145.3, None, None), (137.1, None, None), (134.1, None, None), (131.8, None, None), (124.4, None, None), (122.2, None, None), (24.8, None, None), (21.8, None, None), (9.4, None, None)] | 10 | 10 | 10 |
10.1021_acscatal.3c01775 | Cc1ccc2c(c1)C(CC(C)C)=NS2(=O)=O | 7 | 7 | [0.15133554 0.60859379 0.30156646 0.69140632] | [0.14760739 0.70039067 0.54403474 0.71445318] | 1H NMR | 400 MHz | CDCl3 | 7.76 (d, J = 7.7 Hz, 1H), 7.51 (d, J = 7.7 Hz, 1H), 7.45 (s, 1H), 2.80 (d, J = 7.0 Hz, 2H), 2.51 (s, 3H), 2.38-2.32 (m, 1H), 1.08 (d, J = 6.6 Hz, 6H) | null | [('d', ['7.7Hz'], '1H', 7.76, 7.76), ('d', ['7.7Hz'], '1H', 7.51, 7.51), ('s', [], '1H', 7.45, 7.45), ('d', ['7.0Hz'], '2H', 2.8, 2.8), ('s', [], '3H', 2.51, 2.51), ('m', [], '1H', 2.38, 2.32), ('d', ['6.6Hz'], '6H', 1.08, 1.08)] | 15 | 7 | 15 |
10.1021_acscatal.3c01775 | Cc1ccc2c(c1)C(CC(C)C)=NS2(=O)=O | 7 | 7 | [0.15133554 0.60859379 0.30156646 0.69140632] | [0.14760739 0.70039067 0.54403474 0.71445318] | 13C NMR | 100 MHz | CDCl3 | 175.7, 145.2, 137.2, 134.1, 132.2, 124.6, 122.3, 39.7, 26.7, 22.8, 21.8 | null | [(175.7, None, None), (145.2, None, None), (137.2, None, None), (134.1, None, None), (132.2, None, None), (124.6, None, None), (122.3, None, None), (39.7, None, None), (26.7, None, None), (22.8, None, None), (21.8, None, None)] | 12 | 11 | 11 |
10.1021_acscatal.3c01775 | Cc1ccc(C2=NS(=O)(=O)c3ccccc32)c(C)c1 | 8 | 8 | [0.15133554 0.18593751 0.28389222 0.30507814] | [0.14691699 0.34062503 0.84725811 0.42304688] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 4.7 Hz, 1H), 7.76 (d, J = 23.9 Hz, 2H), 7.61 (s, 1H), 7.46 (d, J = 5.7 Hz, 1H), 7.24 (d, J = 14.3 Hz, 2H), 2.47 (d, J = 14.9 Hz, 6H) | null | [('d', ['4.7Hz'], '1H', 8.0, 8.0), ('d', ['23.9Hz'], '2H', 7.76, 7.76), ('s', [], '1H', 7.61, 7.61), ('d', ['5.7Hz'], '1H', 7.46, 7.46), ('d', ['14.3Hz'], '2H', 7.24, 7.24), ('d', ['14.9Hz'], '6H', 2.47, 2.47)] | 13 | 9 | 13 |
10.1021_acscatal.3c01775 | Cc1ccc(C2=NS(=O)(=O)c3ccccc32)c(C)c1 | 8 | 8 | [0.15133554 0.18593751 0.28389222 0.30507814] | [0.14691699 0.34062503 0.84725811 0.42304688] | 13C NMR | 100 MHz | CDCl3 | 172.1, 142.5, 140.4, 138.2, 133.8, 133.4, 132.9, 131.9, 129.4, 126.8, 126.7, 126.4, 122.8, 21.6, 20.3 | null | [(172.1, None, None), (142.5, None, None), (140.4, None, None), (138.2, None, None), (133.8, None, None), (133.4, None, None), (132.9, None, None), (131.9, None, None), (129.4, None, None), (126.8, None, None), (126.7, None, None), (126.4, None, None), (122.8, None, None), (21.6, None, None), (20.3, None, None)] | 15 | 15 | 15 |
10.1021_acscatal.3c01775 | Cc1ccc(C)c(C2=NS(=O)(=O)c3ccccc32)c1 | 8 | 8 | [0.15078323 0.48437504 0.27533128 0.59453128] | [0.14843587 0.62695312 0.59484812 0.63945315] | 1H NMR | 400 MHz | CDCl3 | 7.96 (d, J = 7.4 Hz, 1H), 7.78-7.68 (m, 2H), 7.52 (d, J = 7.5 Hz, 1H), 7.32-7.27 (m, 3H), 2.38 (s, 6H) | null | [('d', ['7.4Hz'], '1H', 7.96, 7.96), ('m', [], '2H', 7.78, 7.68), ('d', ['7.5Hz'], '1H', 7.52, 7.52), ('m', [], '3H', 7.32, 7.27), ('s', [], '6H', 2.38, 2.38)] | 13 | 9 | 13 |
10.1021_acscatal.3c01775 | Cc1ccc(C)c(C2=NS(=O)(=O)c3ccccc32)c1 | 8 | 8 | [0.15078323 0.48437504 0.27533128 0.59453128] | [0.14843587 0.62695312 0.59484812 0.63945315] | 13C NMR | 100 MHz | CDCl3 | 172.6, 140.2, 135.8, 134.6, 133.9, 133.5, 132.5, 131.8, 131.7, 129.3, 129.2, 126.8, 122.8, 21.0, 19.7 | null | [(172.6, None, None), (140.2, None, None), (135.8, None, None), (134.6, None, None), (133.9, None, None), (133.5, None, None), (132.5, None, None), (131.8, None, None), (131.7, None, None), (129.3, None, None), (129.2, None, None), (126.8, None, None), (122.8, None, None), (21.0, None, None), (19.7, None, None)] | 15 | 15 | 15 |
10.1021_acscatal.3c01775 | COc1ccc(C2=NS(=O)(=O)c3ccccc32)c(C)c1 | 9 | 9 | [0.15105939 0.0888672 0.2833399 0.21406251] | [0.1474693 0.25097658 0.84725811 0.33339845] | 1H NMR | 400 MHz | CDCl3 | 7.98 (d, J = 7.3 Hz, 1H), 7.76-7.68 (m, 2H), 7.63 (d, J = 7.5 Hz, 1H), 7.54 (d, J = 8.5 Hz, 1H), 6.94-6.87 (m, 2H), 3.89 (s, 3H), 2.52 (s, 3H) | null | [('d', ['7.3Hz'], '1H', 7.98, 7.98), ('m', [], '2H', 7.76, 7.68), ('d', ['7.5Hz'], '1H', 7.63, 7.63), ('d', ['8.5Hz'], '1H', 7.54, 7.54), ('m', [], '2H', 6.94, 6.87), ('s', [], '3H', 3.89, 3.89), ('s', [], '3H', 2.52, 2.52)] | 13 | 9 | 13 |
10.1021_acscatal.3c01775 | COc1ccc(C2=NS(=O)(=O)c3ccccc32)c(C)c1 | 9 | 9 | [0.15105939 0.0888672 0.2833399 0.21406251] | [0.1474693 0.25097658 0.84725811 0.33339845] | 13C NMR | 100 MHz | CDCl3 | 171.3, 162.4, 141.4, 140.6, 133.7, 133.2, 132.1, 131.7, 126.9, 122.8, 121.7, 117.7, 111.5, 55.6, 21.0 | null | [(171.3, None, None), (162.4, None, None), (141.4, None, None), (140.6, None, None), (133.7, None, None), (133.2, None, None), (132.1, None, None), (131.7, None, None), (126.9, None, None), (122.8, None, None), (121.7, None, None), (117.7, None, None), (111.5, None, None), (55.6, None, None), (21.0, None, None)] | 15 | 15 | 15 |
10.1021_acscatal.3c01775 | Cc1cc(F)ccc1C1=NS(=O)(=O)c2ccccc21 | 9 | 9 | [0.15105939 0.3902344 0.27505511 0.50820314] | [0.1474693 0.53359376 0.84891508 0.67656253] | 1H NMR | 400 MHz | CDCl3 | 8.01 (d, J = 7.4 Hz, 1H), 7.78 (t, J = 7.4 Hz, 1H), 7.71 (t, J = 7.5 Hz, 1H), 7.56-7.51 (m, 2H), 7.16-7.06 (m, 2H), 2.50 (s, 3H) | null | [('d', ['7.4Hz'], '1H', 8.01, 8.01), ('t', ['7.4Hz'], '1H', 7.78, 7.78), ('t', ['7.5Hz'], '1H', 7.71, 7.71), ('m', [], '2H', 7.56, 7.51), ('m', [], '2H', 7.16, 7.06), ('s', [], '3H', 2.5, 2.5)] | 10 | 8 | 10 |
10.1021_acscatal.3c01775 | Cc1cc(F)ccc1C1=NS(=O)(=O)c2ccccc21 | 9 | 9 | [0.15105939 0.3902344 0.27505511 0.50820314] | [0.1474693 0.53359376 0.84891508 0.67656253] | 13C NMR | 100 MHz | CDCl3 | 171.2, 164.5 (d, J = 252.0 Hz), 141.8 (d, J = 8.7 Hz), 140.4, 133.9, 133.7, 131.6, 131.5 (d, J = 9.3 Hz), 126.6, 125.5 (d, J = 3.0 Hz), 123.0, 119.1(d, J = 21.3 Hz), 113.4 (d, J = 21.9 Hz), 20.6 (d, J = 1.0 Hz) | null | [(171.2, None, None), (164.5, 'd', 252.0), (141.8, 'd', 8.7), (140.4, None, None), (133.9, None, None), (133.7, None, None), (131.6, None, None), (131.5, 'd', 9.3), (126.6, None, None), (125.5, 'd', 3.0), (123.0, None, None), (119.1, 'd', 21.3), (113.4, 'd', 21.9), (20.6, 'd', 1.0)] | 14 | 14 | 14 |
10.1021_acscatal.3c01775 | Cc1cc(F)ccc1C1=NS(=O)(=O)c2ccccc21 | 9 | 9 | [0.15105939 0.3902344 0.27505511 0.50820314] | [0.1474693 0.53359376 0.84891508 0.67656253] | 19F NMR | 377 MHz | CDCl3 | -107.36 | null | [(-107.36, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.3c01775 | O=S1(=O)N=C(c2ccsc2)c2ccccc21 | 9 | 9 | [0.1516117 0.72109376 0.24329674 0.81640632] | [0.1474693 0.84921881 0.84670582 0.89921878] | 1H NMR | 400 MHz | CDCl3 | 8.36 (d, J = 1.3 Hz, 1H), 8.09-7.93 (m, 2H), 7.83-7.71 (m, 3H), 7.56-7.54 (m, 1H) | null | [('d', ['1.3Hz'], '1H', 8.36, 8.36), ('m', [], '2H', 8.09, 7.93), ('m', [], '3H', 7.83, 7.71), ('m', [], '1H', 7.56, 7.54)] | 7 | 7 | 7 |
10.1021_acscatal.3c01775 | O=S1(=O)N=C(c2ccsc2)c2ccccc21 | 9 | 9 | [0.1516117 0.72109376 0.24329674 0.81640632] | [0.1474693 0.84921881 0.84670582 0.89921878] | 13C NMR | 100 MHz | CDCl3 | 164.7, 141.2, 133.9, 133.53, 133.50, 132.7, 130.9, 128.4, 127.8, 126.0, 123.1 | null | [(164.7, None, None), (141.2, None, None), (133.9, None, None), (133.53, None, None), (133.5, None, None), (132.7, None, None), (130.9, None, None), (128.4, None, None), (127.8, None, None), (126.0, None, None), (123.1, None, None)] | 11 | 11 | 11 |
10.1021_acscatal.3c01775 | c1(CCC2=NS(=O)(=O)Oc3ccccc32)ccccc1 | 10 | 10 | [0.1516117 0.5933594 0.26594183 0.68632815] | [0.14857395 0.71875007 0.52691281 0.73281251] | 1H NMR | 400 MHz | CDCl3 | 7.79-7.67 (m, 2H), 7.38-7.22 (m, 7H), 3.36-3.32 (m, 2H), 3.19-3.11 (m, 2H) | null | [('m', [], '2H', 7.79, 7.67), ('m', [], '7H', 7.38, 7.22), ('m', [], '2H', 3.36, 3.32), ('m', [], '2H', 3.19, 3.11)] | 13 | 9 | 13 |
10.1021_acscatal.3c01775 | COc1cccc2c1C(C)=NS(=O)(=O)O2 | 11 | 11 | [0.15105939 0.09501953 0.26594183 0.16181641] | [0.14774547 0.20039063 0.52608436 0.21445313] | 1H NMR | 400 MHz | CDCl3 | 7.60 (t, J = 8.4 Hz, 1H), 6.87 (t, J = 7.9 Hz, 2H), 3.99 (s, 3H), 2.76 (s, 3H) | null | [('t', ['8.4Hz'], '1H', 7.6, 7.6), ('t', ['7.9Hz'], '2H', 6.87, 6.87), ('s', [], '3H', 3.99, 3.99), ('s', [], '3H', 2.76, 2.76)] | 9 | 5 | 9 |
10.1021_acscatal.3c01775 | COc1cccc2c1C(C)=NS(=O)(=O)O2 | 11 | 11 | [0.15105939 0.09501953 0.26594183 0.16181641] | [0.14774547 0.20039063 0.52608436 0.21445313] | 13C NMR | 100 MHz | CDCl3 | 178.8, 156.0, 154.5, 137.3, 111.0, 108.8, 108.5, 56.6, 29.2 | null | [(178.8, None, None), (156.0, None, None), (154.5, None, None), (137.3, None, None), (111.0, None, None), (108.8, None, None), (108.5, None, None), (56.6, None, None), (29.2, None, None)] | 9 | 9 | 9 |
10.1021_acscatal.3c01775 | CC1=NS(=O)(=O)Oc2cc(Cl)ccc21 | 11 | 11 | [0.16044882 0.3824219 0.30073797 0.45117191] | [0.14802163 0.49218754 0.84891508 0.57500003] | 1H NMR | 400 MHz | CDCl3 | 7.75 (d, J = 8.3 Hz, 1H), 7.37 (d, J = 8.2 Hz, 1H), 7.28 (d, J = 15.9 Hz, 1H), 2.71 (s, 3H) | null | [('d', ['8.3Hz'], '1H', 7.75, 7.75), ('d', ['8.2Hz'], '1H', 7.37, 7.37), ('d', ['15.9Hz'], '1H', 7.28, 7.28), ('s', [], '3H', 2.71, 2.71)] | 6 | 4 | 6 |
10.1021_acscatal.3c01775 | CC1=NS(=O)(=O)Oc2cc(Cl)ccc21 | 11 | 11 | [0.16044882 0.3824219 0.30073797 0.45117191] | [0.14802163 0.49218754 0.84891508 0.57500003] | 13C NMR | 100 MHz | CDCl3 | 176.7, 154.0, 143.3, 129.6, 126.6, 119.6, 115.0, 23.9 | null | [(176.7, None, None), (154.0, None, None), (143.3, None, None), (129.6, None, None), (126.6, None, None), (119.6, None, None), (115.0, None, None), (23.9, None, None)] | 8 | 8 | 8 |
10.1021_acscatal.3c01775 | CC1=NS(=O)(=O)Oc2ccc(Br)cc21 | 11 | 11 | [0.15188787 0.66640626 0.29217701 0.72890626] | [0.14802163 0.75625001 0.55673805 0.77031253] | 13C NMR | 100 MHz | CDCl3 | 176.3, 152.5, 139.9, 131.1, 121.0, 118.6, 117.8, 23.9 | null | [(176.3, None, None), (152.5, None, None), (139.9, None, None), (131.1, None, None), (121.0, None, None), (118.6, None, None), (117.8, None, None), (23.9, None, None)] | 8 | 8 | 8 |
10.1021_acscatal.3c01775 | CC1=NS(=O)(=O)Oc2c(Br)cccc21 | 12 | 12 | [0.15105939 0.09252931 0.266218 0.17031251] | [0.14857395 0.19951173 0.84946742 0.2886719 ] | 1H NMR | 400 MHz | CDCl3 | 7.92 (d, J = 8.0 Hz, 1H), 7.77 (d, J = 7.9 Hz, 1H), 7.29 (t, J = 8.0 Hz, 1H), 2.74 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 7.92, 7.92), ('d', ['7.9Hz'], '1H', 7.77, 7.77), ('t', ['8.0Hz'], '1H', 7.29, 7.29), ('s', [], '3H', 2.74, 2.74)] | 6 | 4 | 6 |
10.1021_acscatal.3c01775 | CC1=NS(=O)(=O)Oc2c(Br)cccc21 | 12 | 12 | [0.15105939 0.09252931 0.266218 0.17031251] | [0.14857395 0.19951173 0.84946742 0.2886719 ] | 13C NMR | 100 MHz | CDCl3 | 177.3, 140.6, 127.6, 127.6, 126.5, 118.0, 113.2, 24.0 | null | [(177.3, None, None), (140.6, None, None), (127.6, None, None), (127.6, None, None), (126.5, None, None), (118.0, None, None), (113.2, None, None), (24.0, None, None)] | 8 | 8 | 8 |
10.1021_acscatal.3c01775 | CCCCCC1(CC)NS(=O)(=O)c2ccccc21 | 13 | 13 | [0.15105939 0.11376954 0.26787497 0.18544923] | [0.14967859 0.21757814 0.63903368 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 7.8 Hz, 1H), 7.64-7.60 (m, 1H), 7.52-7.48 (m, 1H), 7.29 (d, J = 7.8 Hz, 1H), 4.70 (s, 1H), 1.93-1.80 (m, 4H), 1.45-1.35 (m, 1H), 1.25-1.15 (m, 4H), 0.98-0.91 (m, 1H), 0.83-0.75 (m, 6H) | null | [('d', ['7.8Hz'], '1H', 7.74, 7.74), ('m', [], '1H', 7.64, 7.6), ('m', [], '1H', 7.52, 7.48), ('d', ['7.8Hz'], '1H', 7.29, 7.29), ('s', [], '1H', 4.7, 4.7), ('m', [], '4H', 1.93, 1.8), ('m', [], '1H', 1.45, 1.35), ('m', [], '4H', 1.25, 1.15), ('m', [], '1H', 0.98, 0.91), ('m', [], '6H', 0.83, 0.75)] | 21 | 12 | 21 |
10.1021_acscatal.3c01775 | CCCCCC1(CC)NS(=O)(=O)c2ccccc21 | 13 | 13 | [0.15105939 0.11376954 0.26787497 0.18544923] | [0.14967859 0.21757814 0.63903368 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 142.8, 136.0, 133.3, 129.2, 123.2, 121.5, 68.1, 40.8, 33.9, 31.8, 23.3, 22.4, 14.0, 8.2 | null | [(142.8, None, None), (136.0, None, None), (133.3, None, None), (129.2, None, None), (123.2, None, None), (121.5, None, None), (68.1, None, None), (40.8, None, None), (33.9, None, None), (31.8, None, None), (23.3, None, None), (22.4, None, None), (14.0, None, None), (8.2, None, None)] | 14 | 14 | 14 |
10.1021_acscatal.3c01775 | CCCCCC1(CCCC)NS(=O)(=O)c2ccccc21 | 16 | 16 | [0.15105939 0.10781251 0.26815112 0.17421876] | [0.14967859 0.19980469 0.63848134 0.21464845] | 1H NMR | 400 MHz | CDCl3 | 7.73 (d, J = 7.8 Hz, 1H), 7.61 (t, J = 7.6 Hz, 1H), 7.49 (t, J = 7.6 Hz, 1H), 7.29 (d, J = 7.8 Hz, 1H), 4.71 (s, 1H), 1.88-1.81 (m, 4H), 1.45-1.33 (m, 2H), 1.27-1.15 (m, 6H), 0.99-0.87 (m, 2H), 0.84-0.76 (m, 6H) | null | [('d', ['7.8Hz'], '1H', 7.73, 7.73), ('t', ['7.6Hz'], '1H', 7.61, 7.61), ('t', ['7.6Hz'], '1H', 7.49, 7.49), ('d', ['7.8Hz'], '1H', 7.29, 7.29), ('s', [], '1H', 4.71, 4.71), ('m', [], '4H', 1.88, 1.81), ('m', [], '2H', 1.45, 1.33), ('m', [], '6H', 1.27, 1.15), ('m', [], '2H', 0.99, 0.87), ('m', [], '6H', 0.84, 0.76)] | 25 | 14 | 25 |
10.1021_acscatal.3c01775 | CCCCCC1(CCCC)NS(=O)(=O)c2ccccc21 | 16 | 16 | [0.15105939 0.10781251 0.26815112 0.17421876] | [0.14967859 0.19980469 0.63848134 0.21464845] | 13C NMR | 100 MHz | CDCl3 | 143.2, 135.9, 133.3, 129.2, 123.2, 121.4, 67.6, 41.1, 40.9, 31.8, 25.8, 23.3, 22.7, 22.4, 14.0, 13.9 | null | [(143.2, None, None), (135.9, None, None), (133.3, None, None), (129.2, None, None), (123.2, None, None), (121.4, None, None), (67.6, None, None), (41.1, None, None), (40.9, None, None), (31.8, None, None), (25.8, None, None), (23.3, None, None), (22.7, None, None), (22.4, None, None), (14.0, None, None), (13.9, None, ... | 16 | 16 | 16 |
10.1021_acscatal.3c01775 | CCCCC[C@@]1(C2CC2)c2ccccc2S(=O)(=O)N1 | 18 | 18 | [0.15133554 0.1109375 0.2675988 0.18964844] | [0.14802163 0.21796876 0.80693878 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.73 (d, J = 7.8 Hz, 1H), 7.64 (t, J = 7.6 Hz, 1H), 7.52 (t, J = 7.6 Hz, 1H), 7.39 (d, J = 7.8 Hz, 1H), 4.27 (s, 1H), 2.01-1.86 (m, 2H), 1.47-1.39 (m, 1H), 1.23 (dd, J = 8.8, 4.4 Hz, 5H), 0.98-0.90 (m, 1H), 0.83-0.80 (m, 3H), 0.60-0.49 (m, 2H), 0.43-0.27 (m, 2H) | null | [('d', ['7.8Hz'], '1H', 7.73, 7.73), ('t', ['7.6Hz'], '1H', 7.64, 7.64), ('t', ['7.6Hz'], '1H', 7.52, 7.52), ('d', ['7.8Hz'], '1H', 7.39, 7.39), ('s', [], '1H', 4.27, 4.27), ('m', [], '2H', 2.01, 1.86), ('m', [], '1H', 1.47, 1.39), ('dd', ['8.8Hz', '4.4Hz'], '5H', 1.23, 1.23), ('m', [], '1H', 0.98, 0.9), ('m', [], '3H'... | 21 | 12 | 21 |
10.1021_acscatal.3c01775 | CCCCC[C@@]1(C2CC2)c2ccccc2S(=O)(=O)N1 | 18 | 18 | [0.15133554 0.1109375 0.2675988 0.18964844] | [0.14802163 0.21796876 0.80693878 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 143.3, 135.2, 133.4, 129.4, 123.5, 121.5, 66.7, 40.7, 31.9, 23.4, 22.5, 21.3, 14.1, 2.3 | null | [(143.3, None, None), (135.2, None, None), (133.4, None, None), (129.4, None, None), (123.5, None, None), (121.5, None, None), (66.7, None, None), (40.7, None, None), (31.9, None, None), (23.4, None, None), (22.5, None, None), (21.3, None, None), (14.1, None, None), (2.3, None, None)] | 15 | 14 | 14 |
10.1021_acscatal.3c01775 | CCCCCC1(C2CCCCC2)NS(=O)(=O)c2c1cccc2 | 19 | 19 | [0.15050707 0.10761719 0.2675988 0.19160157] | [0.14691699 0.20000001 0.84725811 0.30585938] | 1H NMR | 400 MHz | CDCl3 | 7.72 (d, J = 7.7 Hz, 1H), 7.62-7.58 (m, 1H), 7.51-7.45 (m, 1H), 7.28 (d, J = 7.8 Hz, 1H), 4.70 (s, 1H), 2.02-1.93 (m, 2H), 1.84-1.76 (m, 2H), 1.75-1.68 (m, 1H), 1.66-1.55 (m, 2H), 1.35-1.27 (m, 1H), 1.22-1.04 (m, 9H), 1.03-0.93 (m, 1H), 0.81-0.71 (m, 4H) | null | [('d', ['7.7Hz'], '1H', 7.72, 7.72), ('m', [], '1H', 7.62, 7.58), ('m', [], '1H', 7.51, 7.45), ('d', ['7.8Hz'], '1H', 7.28, 7.28), ('s', [], '1H', 4.7, 4.7), ('m', [], '2H', 2.02, 1.93), ('m', [], '2H', 1.84, 1.76), ('m', [], '1H', 1.75, 1.68), ('m', [], '2H', 1.66, 1.55), ('m', [], '1H', 1.35, 1.27), ('m', [], '9H', 1... | 27 | 14 | 27 |
10.1021_acscatal.3c01775 | CCCCCC1(C2CCCCC2)NS(=O)(=O)c2c1cccc2 | 19 | 19 | [0.15050707 0.10761719 0.2675988 0.19160157] | [0.14691699 0.20000001 0.84725811 0.30585938] | 13C NMR | 100 MHz | CDCl3 | 142.5, 135.9, 133.2, 129.1, 123.3, 121.5, 70.7, 47.3, 38.4, 31.8, 27.3, 27.2, 26.5, 26.2, 26.1, 23.1, 22.4, 14.0 | null | [(142.5, None, None), (135.9, None, None), (133.2, None, None), (129.1, None, None), (123.3, None, None), (121.5, None, None), (70.7, None, None), (47.3, None, None), (38.4, None, None), (31.8, None, None), (27.3, None, None), (27.2, None, None), (26.5, None, None), (26.2, None, None), (26.1, None, None), (23.1, None, ... | 18 | 16 | 18 |
10.1021_acscatal.3c01775 | CCCCCC1(C(C)C)NS(=O)(=O)c2ccccc21 | 20 | 20 | [0.15105939 0.11191407 0.26815112 0.18710938] | [0.14691699 0.21796876 0.77877052 0.23281251] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 7.8 Hz, 1H), 7.64-7.60 (m, 1H), 7.53-7.49 (m, 1H), 7.29 (d, J = 7.8 Hz, 1H), 4.43 (s, 1H), 2.16-2.09 (m, 1H), 2.00-1.92 (m, 1H), 1.87-1.79 (m, 1H), 1.40-1.29 (m, 1H), 1.20-1.18 (m, 4H), 1.04 (d, J = 6.7 Hz, 3H), 0.85-0.69 (m, 7H) | null | [('d', ['7.8Hz'], '1H', 7.74, 7.74), ('m', [], '1H', 7.64, 7.6), ('m', [], '1H', 7.53, 7.49), ('d', ['7.8Hz'], '1H', 7.29, 7.29), ('s', [], '1H', 4.43, 4.43), ('m', [], '1H', 2.16, 2.09), ('m', [], '1H', 2.0, 1.92), ('m', [], '1H', 1.87, 1.79), ('m', [], '1H', 1.4, 1.29), ('m', [], '4H', 1.2, 1.18), ('d', ['6.7Hz'], '3... | 23 | 12 | 23 |
10.1021_acscatal.3c01775 | CCCCCC1(C(C)C)NS(=O)(=O)c2ccccc21 | 20 | 20 | [0.15105939 0.11191407 0.26815112 0.18710938] | [0.14691699 0.21796876 0.77877052 0.23281251] | 13C NMR | 100 MHz | CDCl3 | 142.5, 135.9, 133.3, 129.3, 123.3, 121.6, 70.9, 38.9, 37.5, 31.9, 23.3, 22.4, 17.6, 17.4, 14.1 | null | [(142.5, None, None), (135.9, None, None), (133.3, None, None), (129.3, None, None), (123.3, None, None), (121.6, None, None), (70.9, None, None), (38.9, None, None), (37.5, None, None), (31.9, None, None), (23.3, None, None), (22.4, None, None), (17.6, None, None), (17.4, None, None), (14.1, None, None)] | 15 | 14 | 15 |
10.1021_acscatal.3c01775 | CCCCC[C@@]1(CC(C)C)c2c(cccc2)S(=O)(=O)N1 | 21 | 21 | [0.15105939 0.11191407 0.26704649 0.20527344] | [0.14857395 0.22343751 0.84946742 0.30625002] | 1H NMR | 400 MHz | CDCl3 | 7.73 (d, J = 7.8 Hz, 1H), 7.60 (t, J = 7.6 Hz, 1H), 7.49 (t, J = 7.6 Hz, 1H), 7.31 (d, J = 7.8 Hz, 1H), 4.68 (d, J = 4.8 Hz, 1H), 1.87-1.78 (m, 4H), 1.76-1.67 (m, 1H), 1.42-1.33 (m, 1H), 1.24-1.14 (m, 4H), 0.94-0.85 (m, 4H), 0.79 (t, J = 6.6 Hz, 3H), 0.61 (d, J = 6.5 Hz, 3H) | null | [('d', ['7.8Hz'], '1H', 7.73, 7.73), ('t', ['7.6Hz'], '1H', 7.6, 7.6), ('t', ['7.6Hz'], '1H', 7.49, 7.49), ('d', ['7.8Hz'], '1H', 7.31, 7.31), ('d', ['4.8Hz'], '1H', 4.68, 4.68), ('m', [], '4H', 1.87, 1.78), ('m', [], '1H', 1.76, 1.67), ('m', [], '1H', 1.42, 1.33), ('m', [], '4H', 1.24, 1.14), ('m', [], '4H', 0.94, 0.8... | 25 | 13 | 25 |
10.1021_acscatal.3c01775 | CCCCC[C@@]1(CC(C)C)c2c(cccc2)S(=O)(=O)N1 | 21 | 21 | [0.15105939 0.11191407 0.26704649 0.20527344] | [0.14857395 0.22343751 0.84946742 0.30625002] | 13C NMR | 100 MHz | CDCl3 | 143.3, 135.7, 133.1, 129.2, 123.5, 121.5, 67.5, 49.6, 42.0, 31.8, 25.0, 24.2, 24.0, 23.2, 22.4, 14.0 | null | [(143.3, None, None), (135.7, None, None), (133.1, None, None), (129.2, None, None), (123.5, None, None), (121.5, None, None), (67.5, None, None), (49.6, None, None), (42.0, None, None), (31.8, None, None), (25.0, None, None), (24.2, None, None), (24.0, None, None), (23.2, None, None), (22.4, None, None), (14.0, None, ... | 16 | 15 | 16 |
10.1021_acscatal.3c01775 | CCCCCC1(Cc2ccccc2)NS(=O)(=O)c2ccccc21 | 22 | 22 | [0.15105939 0.11191407 0.26732263 0.18691408] | [0.14760739 0.21835938 0.69537026 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 7.7 Hz, 1H), 7.66-7.62 (m, 1H), 7.55-7.51 (m, 1H), 7.33-7.26 (m, 4H), 7.19-7.13 (m, 2H), 4.49 (s, 1H), 3.12 (dd, J = 42.9, 13.6 Hz, 2H), 1.98-1.90 (m, 1H), 1.85-1.77 (m, 1H), 1.34-1.27 (m, 1H), 1.23-1.15 (m, 4H), 0.97-0.87 (m, 1H), 0.79 (t, J = 6.8 Hz, 3H) | null | [('d', ['7.7Hz'], '1H', 7.74, 7.74), ('m', [], '1H', 7.66, 7.62), ('m', [], '1H', 7.55, 7.51), ('m', [], '4H', 7.33, 7.26), ('m', [], '2H', 7.19, 7.13), ('s', [], '1H', 4.49, 4.49), ('dd', ['42.9Hz', '13.6Hz'], '2H', 3.12, 3.12), ('m', [], '1H', 1.98, 1.9), ('m', [], '1H', 1.85, 1.77), ('m', [], '1H', 1.34, 1.27), ('m'... | 23 | 14 | 23 |
10.1021_acscatal.3c01775 | CCCCCC1(Cc2ccccc2)NS(=O)(=O)c2ccccc21 | 22 | 22 | [0.15105939 0.11191407 0.26732263 0.18691408] | [0.14760739 0.21835938 0.69537026 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 142.9, 135.9, 135.3, 133.1, 130.9, 129.4, 128.6, 127.5, 123.6, 121.6, 66.9, 47.7, 38.6, 31.8, 23.2, 22.5, 14.1 | null | [(142.9, None, None), (135.9, None, None), (135.3, None, None), (133.1, None, None), (130.9, None, None), (129.4, None, None), (128.6, None, None), (127.5, None, None), (123.6, None, None), (121.6, None, None), (66.9, None, None), (47.7, None, None), (38.6, None, None), (31.8, None, None), (23.2, None, None), (22.5, No... | 19 | 17 | 17 |
10.1021_acscatal.3c01775 | CCCCCC1(CC)c2cc(C)ccc2S(=O)(=O)N1 | 23 | 23 | [0.15216403 0.1116211 0.31040356 0.18681642] | [0.14912627 0.21835938 0.78318908 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.61 (d, J = 7.9 Hz, 1H), 7.30 (d, J = 7.9 Hz, 1H), 7.05 (s, 1H), 4.47 (s, 1H), 2.46 (s, 3H), 1.91-1.80 (m, 4H), 1.40 (dd, J = 8.9, 5.6 Hz, 1H), 1.22 (d, J = 3.0 Hz, 4H), 1.01-0.92 (m, 1H), 0.84-0.77 (m, 6H) | null | [('d', ['7.9Hz'], '1H', 7.61, 7.61), ('d', ['7.9Hz'], '1H', 7.3, 7.3), ('s', [], '1H', 7.05, 7.05), ('s', [], '1H', 4.47, 4.47), ('s', [], '3H', 2.46, 2.46), ('m', [], '4H', 1.91, 1.8), ('dd', ['8.9Hz', '5.6Hz'], '1H', 1.4, 1.4), ('d', ['3.0Hz'], '4H', 1.22, 1.22), ('m', [], '1H', 1.01, 0.92), ('m', [], '6H', 0.84, 0.7... | 23 | 12 | 23 |
10.1021_acscatal.3c01775 | CCCCCC1(CC)c2cc(C)ccc2S(=O)(=O)N1 | 23 | 23 | [0.15216403 0.1116211 0.31040356 0.18681642] | [0.14912627 0.21835938 0.78318908 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 144.3, 143.2, 133.5, 130.3, 123.3, 121.6, 67.9, 40.9, 34.0, 31.9, 23.4, 22.5, 22.0, 14.1, 8.2 | null | [(144.3, None, None), (143.2, None, None), (133.5, None, None), (130.3, None, None), (123.3, None, None), (121.6, None, None), (67.9, None, None), (40.9, None, None), (34.0, None, None), (31.9, None, None), (23.4, None, None), (22.5, None, None), (22.0, None, None), (14.1, None, None), (8.2, None, None)] | 15 | 15 | 15 |
10.1021_acscatal.3c01775 | CCCCC[C@@]1(CC(C)C)c2cc(C)ccc2S(=O)(=O)N1 | 24 | 24 | [0.1516117 0.11308594 0.30101414 0.20429688] | [0.1502309 0.21796876 0.63903368 0.23281251] | 1H NMR | 400 MHz | CDCl3 | 7.61 (d, J = 8.0 Hz, 1H), 7.29 (dd, J = 8.0, 0.6 Hz, 1H), 7.07 (s, 1H), 4.49 (s, 1H), 2.45 (s, 3H), 1.85-1.70 (m, 5H), 1.44-1.31 (m, 1H), 1.25-1.16 (m, 4H), 0.93 (d, J = 6.5 Hz, 4H), 0.80 (dd, J = 8.6, 5.1 Hz, 3H), 0.63 (d, J = 6.4 Hz, 3H) | null | [('d', ['8.0Hz'], '1H', 7.61, 7.61), ('dd', ['8.0Hz', '0.6Hz'], '1H', 7.29, 7.29), ('s', [], '1H', 7.07, 7.07), ('s', [], '1H', 4.49, 4.49), ('s', [], '3H', 2.45, 2.45), ('m', [], '5H', 1.85, 1.7), ('m', [], '1H', 1.44, 1.31), ('m', [], '4H', 1.25, 1.16), ('d', ['6.5Hz'], '4H', 0.93, 0.93), ('dd', ['8.6Hz', '5.1Hz'], '... | 27 | 13 | 27 |
10.1021_acscatal.3c01775 | CCCCC[C@@]1(CC(C)C)c2cc(C)ccc2S(=O)(=O)N1 | 24 | 24 | [0.1516117 0.11308594 0.30101414 0.20429688] | [0.1502309 0.21796876 0.63903368 0.23281251] | 13C NMR | 100 MHz | CDCl3 | 144.1, 143.8, 133.2, 130.2, 123.6, 121.3, 67.3, 49.6, 42.0, 31.8, 25.0, 24.2, 24.0, 23.2, 22.4, 22.0, 14.1 | null | [(144.1, None, None), (143.8, None, None), (133.2, None, None), (130.2, None, None), (123.6, None, None), (121.3, None, None), (67.3, None, None), (49.6, None, None), (42.0, None, None), (31.8, None, None), (25.0, None, None), (24.2, None, None), (24.0, None, None), (23.2, None, None), (22.4, None, None), (22.0, None, ... | 17 | 16 | 17 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(CCCc2ccccc2)NS(=O)(=O)c2ccccc21 | 25 | 25 | [0.15216403 0.11484375 0.27533128 0.21269532] | [0.15078323 0.23632814 0.63903368 0.25195314] | 1H NMR | 400 MHz | CDCl3 | 7.75 (d, J = 7.7 Hz, 1H), 7.62-7.58 (m, 1H), 7.54-7.47 (m, 1H), 7.27-7.20 (m, 3H), 7.17 (t, J = 7.3 Hz, 1H), 7.11-7.05 (m, 2H), 4.63 (s, 1H), 2.62-2.49 (m, 2H), 1.92-1.81 (m, 4H), 1.77-1.70 (m, 1H), 1.39-1.28 (m, 2H), 1.24-1.14 (m, 4H), 0.96-0.88 (m, 1H), 0.80 (dd, J = 8.6, 5.1 Hz, 3H) | null | [('d', ['7.7Hz'], '1H', 7.75, 7.75), ('m', [], '1H', 7.62, 7.58), ('m', [], '1H', 7.54, 7.47), ('m', [], '3H', 7.27, 7.2), ('t', ['7.3Hz'], '1H', 7.17, 7.17), ('m', [], '2H', 7.11, 7.05), ('s', [], '1H', 4.63, 4.63), ('m', [], '2H', 2.62, 2.49), ('m', [], '4H', 1.92, 1.81), ('m', [], '1H', 1.77, 1.7), ('m', [], '2H', 1... | 27 | 16 | 27 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(CCCc2ccccc2)NS(=O)(=O)c2ccccc21 | 25 | 25 | [0.15216403 0.11484375 0.27533128 0.21269532] | [0.15078323 0.23632814 0.63903368 0.25195314] | 13C NMR | 100 MHz | CDCl3 | 142.8, 141.6, 135.9, 133.3, 129.3, 128.49, 128.46, 126.0, 123.2, 121.5, 67.5, 41.1, 40.5, 35.6, 31.8, 25.2, 23.3, 22.4, 14.0 | null | [(142.8, None, None), (141.6, None, None), (135.9, None, None), (133.3, None, None), (129.3, None, None), (128.49, None, None), (128.46, None, None), (126.0, None, None), (123.2, None, None), (121.5, None, None), (67.5, None, None), (41.1, None, None), (40.5, None, None), (35.6, None, None), (31.8, None, None), (25.2, ... | 21 | 19 | 19 |
10.1021_acscatal.3c01775 | CCCCC[C@@]1(CCC=C)NS(=O)(=O)c2ccccc21 | 26 | 26 | [0.15078323 0.10800782 0.25102922 0.19863283] | [0.14912627 0.21835938 0.78318908 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 7.8 Hz, 1H), 7.63 (t, J = 7.4 Hz, 1H), 7.51 (t, J = 7.5 Hz, 1H), 7.31 (d, J = 7.8 Hz, 1H), 5.77-5.61 (m, 1H), 4.98-4.86 (m, 2H), 4.76 (s, 1H), 2.21-2.14 (m, 1H), 2.03-1.93 (m, 2H), 1.91-1.83 (m, 2H), 1.77-1.69 (m, 1H), 1.45-1.36 (m, 1H), 1.20 (s, 4H), 0.99-0.90 (m, 1H), 0.80 (t, J = 6.5 Hz, 3H) | null | [('d', ['7.8Hz'], '1H', 7.74, 7.74), ('t', ['7.4Hz'], '1H', 7.63, 7.63), ('t', ['7.5Hz'], '1H', 7.51, 7.51), ('d', ['7.8Hz'], '1H', 7.31, 7.31), ('m', [], '1H', 5.77, 5.61), ('m', [], '2H', 4.98, 4.86), ('s', [], '1H', 4.76, 4.76), ('m', [], '1H', 2.21, 2.14), ('m', [], '2H', 2.03, 1.93), ('m', [], '2H', 1.91, 1.83), (... | 23 | 14 | 23 |
10.1021_acscatal.3c01775 | CCCCC[C@@]1(CCC=C)NS(=O)(=O)c2ccccc21 | 26 | 26 | [0.15078323 0.10800782 0.25102922 0.19863283] | [0.14912627 0.21835938 0.78318908 0.23320314] | 13C NMR | 100 MHz | CDCl3 | 142.7, 137.4, 135.9, 133.4, 129.3, 123.2, 121.5, 115.3, 67.4, 41.2, 40.2, 31 | null | [(142.7, None, None), (137.4, None, None), (135.9, None, None), (133.4, None, None), (129.3, None, None), (123.2, None, None), (121.5, None, None), (115.3, None, None), (67.4, None, None), (41.2, None, None), (40.2, None, None), (31.0, None, None)] | 16 | 16 | 12 |
10.1021_acscatal.3c01775 | CCCCC[C@@]1(CCCCOC)NS(=O)(=O)c2ccccc21 | 27 | 27 | [0.15133554 0.11425782 0.29272935 0.22441407] | [0.15009283 0.23593752 0.62301638 0.25234376] | 1H NMR | 400 MHz | CDCl3 | 7.70 (d, J = 7.8 Hz, 1H), 7.59 (dd, J = 11.1, 3.9 Hz, 1H), 7.47 (t, J = 7.5 Hz, 1H), 7.28 (d, J = 7.8 Hz, 1H), 5.10 (s, 1H), 3.29-3.25 (m, 2H), 3.23 (s, 3H), 1.92-1.78 (m, 4H), 1.53-1.33 (m, 4H), 1.22-1.12 (m, 4H), 1.08-0.98 (m, 1H), 0.96-0.85 (m, 1H), 0.77 (t, J = 6.7 Hz, 3H) | null | [('d', ['7.8Hz'], '1H', 7.7, 7.7), ('dd', ['11.1Hz', '3.9Hz'], '1H', 7.59, 7.59), ('t', ['7.5Hz'], '1H', 7.47, 7.47), ('d', ['7.8Hz'], '1H', 7.28, 7.28), ('s', [], '1H', 5.1, 5.1), ('m', [], '2H', 3.29, 3.25), ('s', [], '3H', 3.23, 3.23), ('m', [], '4H', 1.92, 1.78), ('m', [], '4H', 1.53, 1.33), ('m', [], '4H', 1.22, 1... | 27 | 15 | 27 |
10.1021_acscatal.3c01775 | CCCCC[C@@]1(CCCCOC)NS(=O)(=O)c2ccccc21 | 27 | 27 | [0.15133554 0.11425782 0.29272935 0.22441407] | [0.15009283 0.23593752 0.62301638 0.25234376] | 13C NMR | 100 MHz | CDCl3 | 142.9, 135.9, 133.2, 129.1, 123.2, 121.3, 72.4, 67.5, 58.4, 41.0, 40.7, 31.7, 29.3, 23.2, 22.3, 20.4, 14.0 | null | [(142.9, None, None), (135.9, None, None), (133.2, None, None), (129.1, None, None), (123.2, None, None), (121.3, None, None), (72.4, None, None), (67.5, None, None), (58.4, None, None), (41.0, None, None), (40.7, None, None), (31.7, None, None), (29.3, None, None), (23.2, None, None), (22.3, None, None), (20.4, None, ... | 17 | 17 | 17 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(CCCOCc2ccccc2)NS(=O)(=O)c2ccccc21 | 28 | 28 | [0.15216403 0.11503906 0.29328166 0.21347657] | [0.15078323 0.23632814 0.63848134 0.25195314] | 1H NMR | 400 MHz | CDCl3 | 7.75 (d, J = 7.7 Hz, 1H), 7.60 (d, J = 7.5 Hz, 1H), 7.51 (d, J = 7.5 Hz, 1H), 7.37-7.26 (m, 6H), 5.20 (s, 1H), 4.47 (q, J = 12.0 Hz, 2H), 3.44-3.36 (m, 2H), 2.09-1.97 (m, 2H), 1.89-1.80 (m, 2H), 1.68-1.58 (m, 1H), 1.47-1.33 (m, 2H), 1.27-1.17 (m, 4H), 1.04-0.94 (m, 1H), 0.82 (t, J = 6.7 Hz, 3H) | null | [('d', ['7.7Hz'], '1H', 7.75, 7.75), ('d', ['7.5Hz'], '1H', 7.6, 7.6), ('d', ['7.5Hz'], '1H', 7.51, 7.51), ('m', [], '6H', 7.37, 7.26), ('s', [], '1H', 5.2, 5.2), ('q', ['12.0Hz'], '2H', 4.47, 4.47), ('m', [], '2H', 3.44, 3.36), ('m', [], '2H', 2.09, 1.97), ('m', [], '2H', 1.89, 1.8), ('m', [], '1H', 1.68, 1.58), ('m',... | 29 | 17 | 29 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(CCCOCc2ccccc2)NS(=O)(=O)c2ccccc21 | 28 | 28 | [0.15216403 0.11503906 0.29328166 0.21347657] | [0.15078323 0.23632814 0.63848134 0.25195314] | 13C NMR | 100 MHz | CDCl3 | 143.2, 138.2, 136.3, 133.3, 129.2, 128.5, 127.9, 127.8, 123.3, 121.5, 73.1, 69.7, 67.3, 41.6, 37.5, 31.8, 24.0, 23.4, 22.5, 14.1 | null | [(143.2, None, None), (138.2, None, None), (136.3, None, None), (133.3, None, None), (129.2, None, None), (128.5, None, None), (127.9, None, None), (127.8, None, None), (123.3, None, None), (121.5, None, None), (73.1, None, None), (69.7, None, None), (67.3, None, None), (41.6, None, None), (37.5, None, None), (31.8, No... | 22 | 20 | 20 |
10.1021_acscatal.3c01775 | CCCCC[C@@]1(CCC2OCCO2)c2c(cccc2)S(=O)(=O)N1 | 29 | 29 | [0.15050707 0.1265625 0.2675988 0.23027345] | [0.14926434 0.23632814 0.59981898 0.25273439] | 1H NMR | 400 MHz | CDCl3 | 7.73 (d, J = 7.8 Hz, 1H), 7.61 (t, J = 7.5 Hz, 1H), 7.50 (t, J = 7.5 Hz, 1H), 7.30 (d, J = 7.8 Hz, 1H), 5.39 (s, 1H), 4.83 (t, J = 4.0 Hz, 1H), 3.97-3.93 (m, 2H), 3.88-3.79 (m, 2H), 2.09-1.98 (m, 2H), 1.87-1.81 (m, 2H), 1.70-1.61 (m, 1H), 1.52-1.39 (m, 2H), 1.24-1.17 (m, 4H), 1.03-0.93 (m, 1H), 0.80 (t, J = 6.7 Hz, 3H) | null | [('d', ['7.8Hz'], '1H', 7.73, 7.73), ('t', ['7.5Hz'], '1H', 7.61, 7.61), ('t', ['7.5Hz'], '1H', 7.5, 7.5), ('d', ['7.8Hz'], '1H', 7.3, 7.3), ('s', [], '1H', 5.39, 5.39), ('t', ['4.0Hz'], '1H', 4.83, 4.83), ('m', [], '2H', 3.97, 3.93), ('m', [], '2H', 3.88, 3.79), ('m', [], '2H', 2.09, 1.98), ('m', [], '2H', 1.87, 1.81)... | 25 | 14 | 25 |
10.1021_acscatal.3c01775 | CCCCC[C@@]1(CCC2OCCO2)c2c(cccc2)S(=O)(=O)N1 | 29 | 29 | [0.15050707 0.1265625 0.2675988 0.23027345] | [0.14926434 0.23632814 0.59981898 0.25273439] | 13C NMR | 100 MHz | CDCl3 | 142.9, 136.3, 133.4, 129.3, 123.2, 121.5, 103.5, 67.0, 65.2, 65.1, 41.7, 33.5, 31.8, 27.6, 23.5, 22.4, 14.0 | null | [(142.9, None, None), (136.3, None, None), (133.4, None, None), (129.3, None, None), (123.2, None, None), (121.5, None, None), (103.5, None, None), (67.0, None, None), (65.2, None, None), (65.1, None, None), (41.7, None, None), (33.5, None, None), (31.8, None, None), (27.6, None, None), (23.5, None, None), (22.4, None,... | 17 | 16 | 17 |
10.1021_acscatal.3c01775 | CCCCC[C@@]1(c2ccccc2)c2c(cccc2)S(=O)(=O)N1 | 30 | 30 | [0.15105939 0.11367188 0.2675988 0.21679689] | [0.14926434 0.25429689 0.71359681 0.26992189] | 1H NMR | 400 MHz | CDCl3 | 7.77 (d, J = 7.6 Hz, 1H), 7.59-7.53 (m, 3H), 7.52-7.48 (m, 1H), 7.38-7.33 (m, 2H), 7.32-7.27 (m, 2H), 4.94 (s, 1H), 2.45-2.38 (m, 1H), 2.33-2.26 (m, 1H), 1.52-1.42 (m, 1H), 1.33-1.25 (m, 4H), 1.11-1.02 (m, 1H), 0.84 (t, J = 7.0 Hz, 3H) | null | [('d', ['7.6Hz'], '1H', 7.77, 7.77), ('m', [], '3H', 7.59, 7.53), ('m', [], '1H', 7.52, 7.48), ('m', [], '2H', 7.38, 7.33), ('m', [], '2H', 7.32, 7.27), ('s', [], '1H', 4.94, 4.94), ('m', [], '1H', 2.45, 2.38), ('m', [], '1H', 2.33, 2.26), ('m', [], '1H', 1.52, 1.42), ('m', [], '4H', 1.33, 1.25), ('m', [], '1H', 1.11, ... | 21 | 13 | 21 |
10.1021_acscatal.3c01775 | CCCCC[C@@]1(c2ccccc2)c2c(cccc2)S(=O)(=O)N1 | 30 | 30 | [0.15105939 0.11367188 0.2675988 0.21679689] | [0.14926434 0.25429689 0.71359681 0.26992189] | 13C NMR | 100 MHz | CDCl3 | 143.7, 142.5, 134.6, 133.5, 129.4, 129.1, 128.2, 126.2, 124.5, 121.5, 69.0, 40.5, 31.9, 23.8, 22.5, 14.1 | null | [(143.7, None, None), (142.5, None, None), (134.6, None, None), (133.5, None, None), (129.4, None, None), (129.1, None, None), (128.2, None, None), (126.2, None, None), (124.5, None, None), (121.5, None, None), (69.0, None, None), (40.5, None, None), (31.9, None, None), (23.8, None, None), (22.5, None, None), (14.1, No... | 18 | 16 | 16 |
10.1021_acscatal.3c01775 | CCCCC[C@@]1(c2c(OC)cccc2)NS(=O)(=O)c2ccccc21 | 33 | 33 | [0.15105939 0.11640626 0.29245318 0.23789065] | [0.14871203 0.25468751 0.64455687 0.27031251] | 1H NMR | 400 MHz | CDCl3 | 7.80 (d, J = 7.7 Hz, 1H), 7.63 (t, J = 7.5 Hz, 1H), 7.54 (t, J = 7.5 Hz, 1H), 7.38 (d, J = 7.8 Hz, 1H), 7.30-7.26 (m, 1H), 7.14 (d, J = 7.7 Hz, 1H), 6.94 (d, J = 8.2 Hz, 1H), 6.88 (t, J = 7.6 Hz, 1H), 6.01 (s, 1H), 3.81 (s, 3H), 2.55-2.47 (m, 1H), 2.12-2.03 (m, 1H), 1.56-1.45 (m, 1H), 1.24 (d, J = 3.9 Hz, 4H), 1.04-0.9... | null | [('d', ['7.7Hz'], '1H', 7.8, 7.8), ('t', ['7.5Hz'], '1H', 7.63, 7.63), ('t', ['7.5Hz'], '1H', 7.54, 7.54), ('d', ['7.8Hz'], '1H', 7.38, 7.38), ('m', [], '1H', 7.3, 7.26), ('d', ['7.7Hz'], '1H', 7.14, 7.14), ('d', ['8.2Hz'], '1H', 6.94, 6.94), ('t', ['7.6Hz'], '1H', 6.88, 6.88), ('s', [], '1H', 6.01, 6.01), ('s', [], '3... | 23 | 15 | 23 |
10.1021_acscatal.3c01775 | CCCCC[C@@]1(c2c(OC)cccc2)NS(=O)(=O)c2ccccc21 | 33 | 33 | [0.15105939 0.11640626 0.29245318 0.23789065] | [0.14871203 0.25468751 0.64455687 0.27031251] | 13C NMR | 100 MHz | CDCl3 | 156.7, 142.2, 136.1, 132.5, 129.8, 129.6, 129.2, 127.7, 125.2, 121.6, 120.9, 112.2, 68.5, 55.5, 39.5, 31.8, 23.9, 22.5, 14.1 | null | [(156.7, None, None), (142.2, None, None), (136.1, None, None), (132.5, None, None), (129.8, None, None), (129.6, None, None), (129.2, None, None), (127.7, None, None), (125.2, None, None), (121.6, None, None), (120.9, None, None), (112.2, None, None), (68.5, None, None), (55.5, None, None), (39.5, None, None), (31.8, ... | 19 | 19 | 19 |
10.1021_acscatal.3c01775 | CCCCC[C@@]1(c2ccc(F)cc2)c2c(cccc2)S(=O)(=O)N1 | 35 | 35 | [0.15133554 0.11328126 0.2675988 0.23320314] | [0.14857395 0.25585939 0.65173704 0.26992189] | 1H NMR | 400 MHz | CDCl3 | 7.75 (d, J = 7.7 Hz, 1H), 7.61-7.48 (m, 4H), 7.29 (d, J = 7.8 Hz, 1H), 7.06-6.98 (m, 2H), 5.09 (s, 1H), 2.42-2.24 m, 2H), 1.49-1.38 (m, 1H), 1.33-1.23 (m, 4H), 1.12-1.00 (m, 1H), 0.83 (t, J = 7.0 Hz, 3H) | null | [('d', ['7.7Hz'], '1H', 7.75, 7.75), ('m', [], '4H', 7.61, 7.48), ('d', ['7.8Hz'], '1H', 7.29, 7.29), ('m', [], '2H', 7.06, 6.98), ('s', [], '1H', 5.09, 5.09), ('m', [], '1H', 1.49, 1.38), ('m', [], '4H', 1.33, 1.23), ('m', [], '1H', 1.12, 1.0), ('t', ['7.0Hz'], '3H', 0.83, 0.83)] | 20 | 12 | 20 |
10.1021_acscatal.3c01775 | CCCCC[C@@]1(c2ccc(F)cc2)c2c(cccc2)S(=O)(=O)N1 | 35 | 35 | [0.15133554 0.11328126 0.2675988 0.23320314] | [0.14857395 0.25585939 0.65173704 0.26992189] | 13C NMR | 100 MHz | CDCl3 | 162.4 (d, J = 246.2 Hz), 143.6, 138.4 (d, J = 3.0 Hz), 134.6, 133.6, 129.5, 128.1 (d, J = 8.1 Hz), 124.3, 121.5, 115.8 (d, J = 21.4 Hz), 68.5, 40.6, 31.8, 23.7, 22.4, 14.0 | null | [(162.4, 'd', 246.2), (143.6, None, None), (138.4, 'd', 3.0), (134.6, None, None), (133.6, None, None), (129.5, None, None), (128.1, 'd', 8.1), (124.3, None, None), (121.5, None, None), (115.8, 'd', 21.4), (68.5, None, None), (40.6, None, None), (31.8, None, None), (23.7, None, None), (22.4, None, None), (14.0, None, N... | 18 | 16 | 16 |
10.1021_acscatal.3c01775 | CCCCC[C@@]1(c2ccc(F)cc2)c2c(cccc2)S(=O)(=O)N1 | 35 | 35 | [0.15133554 0.11328126 0.2675988 0.23320314] | [0.14857395 0.25585939 0.65173704 0.26992189] | 19F NMR | 377 MHz | CDCl3 | -114.11 | null | [(-114.11, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(c2c(C)cc(C)cc2)c2c(cccc2)S(=O)(=O)N1 | 36 | 36 | [0.15105939 0.11210938 0.28416839 0.23769533] | [0.14691699 0.25468751 0.84836274 0.36132816] | 1H NMR | 400 MHz | CDCl3 | 7.82-7.80 (m, 1H), 7.58-7.51 (m, 2H), 7.36 (d, J = 8.1 Hz, 1H), 7.08-7.01 (m, 2H), 6.96 (s, 1H), 4.75 (s, 1H), 2.47-2.38 (m, 1H), 2.31-2.23 (m, 4H), 1.95 (s, 3H), 1.60-1.50 (m, 1H), 1.35-1.28 (m, 4H), 1.24-1.14 (m, 1H), 0.86 (t, J = 6.9 Hz, 3H) | null | [('m', [], '1H', 7.82, 7.8), ('m', [], '2H', 7.58, 7.51), ('d', ['8.1Hz'], '1H', 7.36, 7.36), ('m', [], '2H', 7.08, 7.01), ('s', [], '1H', 6.96, 6.96), ('s', [], '1H', 4.75, 4.75), ('m', [], '1H', 2.47, 2.38), ('m', [], '4H', 2.31, 2.23), ('s', [], '3H', 1.95, 1.95), ('m', [], '1H', 1.6, 1.5), ('m', [], '4H', 1.35, 1.2... | 25 | 15 | 25 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(c2c(C)cc(C)cc2)c2c(cccc2)S(=O)(=O)N1 | 36 | 36 | [0.15105939 0.11210938 0.28416839 0.23769533] | [0.14691699 0.25468751 0.84836274 0.36132816] | 13C NMR | 100 MHz | CDCl3 | 144.5, 138.7, 137.8, 135.5, 135.0, 134.7, 133.1, 129.2, 127.9, 126.6, 124.7, 121.6, 68.7, 41.6, 32.0, 24.6, 22.5, 21.3, 20.8, 14.1 | null | [(144.5, None, None), (138.7, None, None), (137.8, None, None), (135.5, None, None), (135.0, None, None), (134.7, None, None), (133.1, None, None), (129.2, None, None), (127.9, None, None), (126.6, None, None), (124.7, None, None), (121.6, None, None), (68.7, None, None), (41.6, None, None), (32.0, None, None), (24.6, ... | 20 | 20 | 20 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(c2c(C)cc(OC)cc2)c2c(cccc2)S(=O)(=O)N1 | 38 | 38 | [0.15133554 0.13066407 0.28389222 0.25097658] | [0.1474693 0.2730469 0.84781045 0.36132816] | 1H NMR | 400 MHz | CDCl3 | 7.83-7.77 (m, 1H), 7.58-7.50 (m, 2H), 7.40 (d, J = 8.8 Hz, 1H), 7.10-7.02 (m, 1H), 6.75-6.72 (m, 1H), 6.67 (d, J = 2.7 Hz, 1H), 4.77 (s, 1H), 3.78 (s, 3H), 2.44-2.36 (m, 1H), 2.32-2.22 (m, 1H), 1.93 (s, 3H), 1.58-1.51(m, 1H), 1.35-1.27 (m, 4H), 1.23-1.15 (m, 1H), 0.85 (t, J = 7.0 Hz, 3H) | null | [('m', [], '1H', 7.83, 7.77), ('m', [], '2H', 7.58, 7.5), ('d', ['8.8Hz'], '1H', 7.4, 7.4), ('m', [], '1H', 7.1, 7.02), ('m', [], '1H', 6.75, 6.72), ('d', ['2.7Hz'], '1H', 6.67, 6.67), ('s', [], '1H', 4.77, 4.77), ('s', [], '3H', 3.78, 3.78), ('m', [], '1H', 2.44, 2.36), ('m', [], '1H', 2.32, 2.22), ('s', [], '3H', 1.9... | 25 | 15 | 25 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(c2c(C)cc(OC)cc2)c2c(cccc2)S(=O)(=O)N1 | 38 | 38 | [0.15133554 0.13066407 0.28389222 0.25097658] | [0.1474693 0.2730469 0.84781045 0.36132816] | 13C NMR | 100 MHz | CDCl3 | 159.5, 144.6, 139.8, 135.5, 133.1, 130.2, 129.2, 129.2, 124.6, 121.5, 119.3, 110.5, 68.5, 55.3, 41.8, 32.0, 24.6, 22.5, 21.6, 14.1 | null | [(159.5, None, None), (144.6, None, None), (139.8, None, None), (135.5, None, None), (133.1, None, None), (130.2, None, None), (129.2, None, None), (129.2, None, None), (124.6, None, None), (121.5, None, None), (119.3, None, None), (110.5, None, None), (68.5, None, None), (55.3, None, None), (41.8, None, None), (32.0, ... | 20 | 20 | 20 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(c2c(C)cc(F)cc2)NS(=O)(=O)c2ccccc21 | 39 | 39 | [0.15105939 0.13066407 0.27671208 0.25937502] | [0.14967859 0.2730469 0.72961405 0.2886719 ] | 1H NMR | 400 MHz | CDCl3 | 7.83-7.78 (m, 1H), 7.60-7.53 (m, 2H), 7.42 (dd, J = 8.8, 5.7 Hz, 1H), 7.09-7.04 (m, 1H), 6.92-6.87 m, 1H), 6.85-6.82 (m, 1H), 4.88 (s, 1H), 2.46-2.38 (m, 1H), 2.31-2.23 (m, 1H), 1.99 (s, 3H), 1.58-1.50 (m, 1H), 1.34-1.25 (m, 4H), 1.22-1.13 (m, 1H), 0.85 (t, J = 7.1 Hz, 3H) | null | [('m', [], '1H', 7.83, 7.78), ('m', [], '2H', 7.6, 7.53), ('dd', ['8.8Hz', '5.7Hz'], '1H', 7.42, 7.42), ('m', [], '1H', 7.09, 7.04), ('m', [], '1H', 6.85, 6.82), ('s', [], '1H', 4.88, 4.88), ('m', [], '1H', 2.46, 2.38), ('m', [], '1H', 2.31, 2.23), ('s', [], '3H', 1.99, 1.99), ('m', [], '1H', 1.58, 1.5), ('m', [], '4H'... | 22 | 14 | 22 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(c2c(C)cc(F)cc2)NS(=O)(=O)c2ccccc21 | 39 | 39 | [0.15105939 0.13066407 0.27671208 0.25937502] | [0.14967859 0.2730469 0.72961405 0.2886719 ] | 13C NMR | 100 MHz | CDCl3 | 162.3 (d, J = 246.9 Hz), 143.9, 141.1 (d, J = 7.9 Hz), 135.5, 134.0 (d, J = 3.4 Hz), 133.2, 129.5 (d, J = 8.5 Hz), 129.4, 124.5, 121.6, 120.3 (d, J = 20.9 Hz), 112.3 (d, J = 20.5 Hz), 68.2, 41.6, 31.9, 24.5, 22.5, 21.6, 14.1 | null | [(162.3, 'd', 246.9), (143.9, None, None), (141.1, 'd', 7.9), (135.5, None, None), (134.0, 'd', 3.4), (133.2, None, None), (129.5, 'd', 8.5), (129.4, None, None), (124.5, None, None), (121.6, None, None), (120.3, 'd', 20.9), (112.3, 'd', 20.5), (68.2, None, None), (41.6, None, None), (31.9, None, None), (24.5, None, No... | 19 | 19 | 19 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(c2c(C)cc(F)cc2)NS(=O)(=O)c2ccccc21 | 39 | 39 | [0.15105939 0.13066407 0.27671208 0.25937502] | [0.14967859 0.2730469 0.72961405 0.2886719 ] | 19F NMR | 377 MHz | CDCl3 | -114.33 | null | [(-114.33, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.3c01775 | CCCCC[C@@]1(c2cscc2)c2c(cccc2)S(=O)(=O)N1 | 40 | 40 | [0.15133554 0.11191407 0.2675988 0.20820313] | [0.14802163 0.23671876 0.84946742 0.34257815] | 1H NMR | 400 MHz | CDCl3 | 7.79-7.73 (m, 1H), 7.61-7.57 (m, 1H), 7.52-7.48 m, 1H), 7.35 (dd, J = 3.0, 1.4 Hz, 1H), 7.33-7.27 (m, 2H), 7.10-7.08 (m, 1H), 5.00 (s, 1H), 2.39-2.23 (m, 2H), 1.51-1.42 (m, 1H), 1.31-1.23 (m, 4H), 1.10-1.00 (m, 1H), 0.83 (t, J = 7.1 Hz, 3H) | null | [('m', [], '1H', 7.79, 7.73), ('m', [], '1H', 7.61, 7.57), ('dd', ['3.0Hz', '1.4Hz'], '1H', 7.35, 7.35), ('m', [], '2H', 7.33, 7.27), ('m', [], '1H', 7.1, 7.08), ('s', [], '1H', 5.0, 5.0), ('m', [], '2H', 2.39, 2.23), ('m', [], '1H', 1.51, 1.42), ('m', [], '4H', 1.31, 1.23), ('m', [], '1H', 1.1, 1.0), ('t', ['7.1Hz'], ... | 19 | 13 | 19 |
10.1021_acscatal.3c01775 | CCCCC[C@@]1(c2cscc2)c2c(cccc2)S(=O)(=O)N1 | 40 | 40 | [0.15133554 0.11191407 0.2675988 0.20820313] | [0.14802163 0.23671876 0.84946742 0.34257815] | 13C NMR | 100 MHz | CDCl3 | 144.4, 143.1, 134.6, 133.5, 129.5, 127.2, 126.0, 124.2, 122.1, 121.5, 66.9, 41.0, 31.8, 23.6, 22.4, 14.1 | null | [(144.4, None, None), (143.1, None, None), (134.6, None, None), (133.5, None, None), (129.5, None, None), (127.2, None, None), (126.0, None, None), (124.2, None, None), (122.1, None, None), (121.5, None, None), (66.9, None, None), (41.0, None, None), (31.8, None, None), (23.6, None, None), (22.4, None, None), (14.1, No... | 16 | 16 | 16 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(CCc2ccccc2)NS(=O)(=O)Oc2ccccc21 | 43 | 43 | [0.15326867 0.11171876 0.2758836 0.19433596] | [0.14912627 0.21816408 0.84836274 0.32441407] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.28 (m, 2H), 7.27-7.25 (m, 1H), 7.23-7.15 (m, 5H), 7.05 (dd, J = 8.1, 1.0 Hz, 1H), 4.74 (s, 1H), 2.78-2.69 (m, 1H), 2.67-2.58 (m, 1H), 2.49-2.41 (m, 1H), 2.20-2.06 (m, 2H), 1.97-1.88 (m, 1H), 1.29 (d, J = 14.2 Hz, 6H), 0.88-0.85 (m, 3H) | null | [('m', [], '2H', 7.33, 7.28), ('m', [], '1H', 7.27, 7.25), ('m', [], '5H', 7.23, 7.15), ('dd', ['8.1Hz', '1.0Hz'], '1H', 7.05, 7.05), ('s', [], '1H', 4.74, 4.74), ('m', [], '1H', 2.78, 2.69), ('m', [], '1H', 2.67, 2.58), ('m', [], '1H', 2.49, 2.41), ('m', [], '2H', 2.2, 2.06), ('m', [], '1H', 1.97, 1.88), ('d', ['14.2H... | 25 | 15 | 25 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(CCc2ccccc2)NS(=O)(=O)Oc2ccccc21 | 43 | 43 | [0.15326867 0.11171876 0.2758836 0.19433596] | [0.14912627 0.21816408 0.84836274 0.32441407] | 13C NMR | 100 MHz | CDCl3 | 150.7, 141.0, 129.4, 128.8, 128.5, 126.6, 126.5, 126.4, 125.9, 119.5, 66.1, 42.9, 40.7, 31.8, 30.0, 23.1, 22.5, 14.1 | null | [(150.7, None, None), (141.0, None, None), (129.4, None, None), (128.8, None, None), (128.5, None, None), (126.6, None, None), (126.5, None, None), (126.4, None, None), (125.9, None, None), (119.5, None, None), (66.1, None, None), (42.9, None, None), (40.7, None, None), (31.8, None, None), (30.0, None, None), (23.1, No... | 20 | 18 | 18 |
10.1021_acscatal.3c01775 | CCCCC[C@]1(C)NS(=O)(=O)Oc2cc(C)ccc21 | 44 | 44 | [0.15188787 0.11328126 0.31040356 0.18027344] | [0.1502309 0.21796876 0.65173704 0.23320314] | 1H NMR | 400 MHz | CDCl3 | 7.06 (d, J = 8.0 Hz, 1H), 7.00 (d, J = 8.1 Hz, 1H), 6.79 (s, 1H), 4.74 (s, 1H), 2.32 (s, 3H), 2.07-2.00 (m, 1H), 1.82-1.75 (m, 1H), 1.66 (s, 3H), 1.33-1.24 (m, 6H), 0.86 (t, J = 6.6 Hz, 3H) | null | [('d', ['8.0Hz'], '1H', 7.06, 7.06), ('d', ['8.1Hz'], '1H', 7.0, 7.0), ('s', [], '1H', 6.79, 6.79), ('s', [], '1H', 4.74, 4.74), ('s', [], '3H', 2.32, 2.32), ('m', [], '1H', 2.07, 2.0), ('m', [], '1H', 1.82, 1.75), ('s', [], '3H', 1.66, 1.66), ('m', [], '6H', 1.33, 1.24), ('t', ['6.6Hz'], '3H', 0.86, 0.86)] | 21 | 11 | 21 |
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