Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_c8ob00083b | CC(C)(C)c1ccc(-c2cn(S(=O)(=O)c3ccc4ccccc4c3)nn2)cc1 | 3 | 3 | [0.1502309 0.09404297 0.40705947 0.1709961 ] | [0.14691699 0.18164064 0.84836274 0.30664062] | 13C NMR | 100 MHz | CDCl3 | 152.34, 147.45, 135.95, 132.81, 131.85, 131.14, 130.44, 130.25, 129.74, 128.24, 128.05, 125.88, 125.81, 122.14, 118.70, 34.71, 31.17 | null | [(152.34, None, None), (147.45, None, None), (135.95, None, None), (132.81, None, None), (131.85, None, None), (131.14, None, None), (130.44, None, None), (130.25, None, None), (129.74, None, None), (128.24, None, None), (128.05, None, None), (125.88, None, None), (125.81, None, None), (122.14, None, None), (118.7, Non... | 22 | 18 | 17 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2ccc(F)cc2)nn1 | 3 | 3 | [0.15050707 0.33125001 0.392423 0.39531253] | [0.14857395 0.40390627 0.84781045 0.56484376] | 1H NMR | 400 MHz | DMSO-d6 | 9.46 (s, 1H), 8.99 (s, 1H), 8.33 (d, J = 8.2 Hz, 1H), 8.26 (d, J = 8.8 Hz, 1H), 8.11 (d, J = 8.2 Hz, 1H), 8.05 (dd, J = 8.8, 1.8 Hz, 1H), 8.02-7.92 (m, 2H), 7.83 (t, J = 7.4 Hz, 1H), 7.77 (t, J = 7.6 Hz, 1H), 7.31 (t, J = 8.9 Hz, 2H) | null | [('s', [], '1H', 9.46, 9.46), ('s', [], '1H', 8.99, 8.99), ('d', ['8.2Hz'], '1H', 8.33, 8.33), ('d', ['8.8Hz'], '1H', 8.26, 8.26), ('d', ['8.2Hz'], '1H', 8.11, 8.11), ('dd', ['8.8Hz', '1.8Hz'], '1H', 8.05, 8.05), ('m', [], '2H', 8.02, 7.92), ('t', ['7.4Hz'], '1H', 7.83, 7.83), ('t', ['7.6Hz'], '1H', 7.77, 7.77), ('t', ... | 12 | 10 | 12 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2ccc(F)cc2)nn1 | 3 | 3 | [0.15050707 0.33125001 0.392423 0.39531253] | [0.14857395 0.40390627 0.84781045 0.56484376] | 13C NMR | 100 MHz | DMSO-d6 | 156.10 (d, J = 241.3 Hz), 145.15, 144.48, 132.91, 132.21, 129.06 (d, J = 8.8 Hz), 128.57, 127.70 (d, J = 7.5 Hz), 127.58, 126.88, 126.68, 126.48, 124.27, 123.90, 116.50 (d, J = 22.1 Hz), 115.94 | null | [(156.1, 'd', 241.3), (145.15, None, None), (144.48, None, None), (132.91, None, None), (132.21, None, None), (129.06, 'd', 8.8), (128.57, None, None), (127.7, 'd', 7.5), (127.58, None, None), (126.88, None, None), (126.68, None, None), (126.48, None, None), (124.27, None, None), (123.9, None, None), (116.5, 'd', 22.1)... | 18 | 16 | 16 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2ccc(Cl)cc2)nn1 | 3 | 3 | [0.15078323 0.58984379 0.40043165 0.65703128] | [0.14802163 0.66328129 0.84836274 0.78671881] | 1H NMR | 400 MHz | CDCl3 | 8.77 (s, 1H), 8.37 (s, 1H), 8.02-8.00 (m, 3H), 7.92 (d, J = 7.9 Hz, 1H), 7.76-7.75 (m, 4H), 7.39 (d, J = 8.0 Hz, 2H) | null | [('s', [], '1H', 8.77, 8.77), ('s', [], '1H', 8.37, 8.37), ('m', [], '3H', 8.02, 8.0), ('d', ['7.9Hz'], '1H', 7.92, 7.92), ('m', [], '4H', 7.76, 7.75), ('d', ['8.0Hz'], '2H', 7.39, 7.39)] | 12 | 10 | 12 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2ccc(Cl)cc2)nn1 | 3 | 3 | [0.15078323 0.58984379 0.40043165 0.65703128] | [0.14802163 0.66328129 0.84836274 0.78671881] | 13C NMR | 100 MHz | CDCl3 | 146.37, 136.07, 135.02, 132.66, 131.91, 131.34, 130.59, 130.36, 129.80, 129.24, 128.36, 128.12, 127.33, 122.20, 119.09 | null | [(146.37, None, None), (136.07, None, None), (135.02, None, None), (132.66, None, None), (131.91, None, None), (131.34, None, None), (130.59, None, None), (130.36, None, None), (129.8, None, None), (129.24, None, None), (128.36, None, None), (128.12, None, None), (127.33, None, None), (122.2, None, None), (119.09, None... | 18 | 16 | 15 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2ccc(Br)cc2)nn1 | 3 | 3 | [0.15133554 0.81250007 0.40043165 0.87812504] | [0.14857395 0.88593754 0.84781045 0.90156254] | 1H NMR | 400 MHz | CDCl3 | 8.77 (s, 1H), 8.38 (s, 1H), 8.02-8.00 (m, 3H), 7.92 (d, J = 8.0 Hz, 1H), 7.77-7.60 (m, 4H), 7.54 (d, J = 7.9 Hz, 2H) | null | [('s', [], '1H', 8.77, 8.77), ('s', [], '1H', 8.38, 8.38), ('m', [], '3H', 8.02, 8.0), ('d', ['8.0Hz'], '1H', 7.92, 7.92), ('m', [], '4H', 7.77, 7.6), ('d', ['7.9Hz'], '2H', 7.54, 7.54)] | 12 | 10 | 12 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2ccc(Br)cc2)nn1 | 3 | 3 | [0.15133554 0.81250007 0.40043165 0.87812504] | [0.14857395 0.88593754 0.84781045 0.90156254] | 13C NMR | 100 MHz | CDCl3 | 146.37, 136.01, 132.57, 132.14, 131.85, 131.30, 130.56, 130.34, 129.76, 128.32, 128.08, 127.75, 127.54, 123.16, 122.14, 119.17 | null | [(146.37, None, None), (136.01, None, None), (132.57, None, None), (132.14, None, None), (131.85, None, None), (131.3, None, None), (130.56, None, None), (130.34, None, None), (129.76, None, None), (128.32, None, None), (128.08, None, None), (127.75, None, None), (127.54, None, None), (123.16, None, None), (122.14, Non... | 18 | 16 | 16 |
10.1039_c8ob00083b | c1(C(=O)OC)ccc(-c2cn(S(=O)(=O)c3ccc4ccccc4c3)nn2)cc1 | 4 | 4 | [0.15174978 0.21992188 0.42915225 0.28554689] | [0.14802163 0.29257815 0.84836274 0.41718751] | 1H NMR | 400 MHz | DMSO-d6 | 9.63 (s, 1H), 9.01 (s, 1H), 8.34-8.26(m, 2H), 8.24-8.09(m, 6H), 7.83-7.78(m, 2H), 3.86 (s, 3H) | null | [('s', [], '1H', 9.63, 9.63), ('s', [], '1H', 9.01, 9.01), ('m', [], '2H', 8.34, 8.26), ('m', [], '6H', 8.24, 8.09), ('m', [], '2H', 7.83, 7.78), ('s', [], '3H', 3.86, 3.86)] | 15 | 11 | 15 |
10.1039_c8ob00083b | c1(C(=O)OC)ccc(-c2cn(S(=O)(=O)c3ccc4ccccc4c3)nn2)cc1 | 4 | 4 | [0.15174978 0.21992188 0.42915225 0.28554689] | [0.14802163 0.29257815 0.84836274 0.41718751] | 13C NMR | 100 MHz | DMSO-d6 | 165.83, 145.20, 134.91, 132.73, 132.06, 129.86, 129.80, 128.77, 128.40, 127.40, 127.37, 126.48, 126.30, 125.55, 125.23, 124.08, 123.78, 52.07 | null | [(165.83, None, None), (145.2, None, None), (134.91, None, None), (132.73, None, None), (132.06, None, None), (129.86, None, None), (129.8, None, None), (128.77, None, None), (128.4, None, None), (127.4, None, None), (127.37, None, None), (126.48, None, None), (126.3, None, None), (125.55, None, None), (125.23, None, N... | 20 | 18 | 18 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2ccccc2Br)nn1 | 4 | 4 | [0.14967859 0.43984376 0.3650832 0.50078128] | [0.14691699 0.51562504 0.84946742 0.640625 ] | 1H NMR | 400 MHz | CDCl3 | 8.86 (s, 1H), 8.79 (s, 1H), 8.13-7.98 (m, 4H), 7.92 (d, J = 8.0 Hz, 1H), 7.78-7.60 (m, 3H), 7.46-7.33 (m, 1H), 7.23-7.19 (m, 1H) | null | [('s', [], '1H', 8.86, 8.86), ('s', [], '1H', 8.79, 8.79), ('m', [], '4H', 8.13, 7.98), ('d', ['8.0Hz'], '1H', 7.92, 7.92), ('m', [], '3H', 7.78, 7.6), ('m', [], '1H', 7.46, 7.33), ('m', [], '1H', 7.23, 7.19)] | 12 | 12 | 12 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2ccccc2Br)nn1 | 4 | 4 | [0.14967859 0.43984376 0.3650832 0.50078128] | [0.14691699 0.51562504 0.84946742 0.640625 ] | 13C NMR | 100 MHz | CDCl3 | 144.89, 136.00, 133.67, 132.66, 131.86, 131.30, 130.72, 130.52, 130.32, 130.12, 129.78, 129.51, 128.29, 128.07, 127.73, 122.37, 122.16, 121.34 | null | [(144.89, None, None), (136.0, None, None), (133.67, None, None), (132.66, None, None), (131.86, None, None), (131.3, None, None), (130.72, None, None), (130.52, None, None), (130.32, None, None), (130.12, None, None), (129.78, None, None), (129.51, None, None), (128.29, None, None), (128.07, None, None), (127.73, None... | 18 | 18 | 18 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2ccccc2-c2ccccc2)nn1 | 4 | 4 | [0.14926434 0.66640626 0.36011232 0.74453126] | [0.14691699 0.75625001 0.84836274 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 8.58 (s, 1H), 8.11-7.89 (m, 4H), 7.80 (d, J = 8.7 Hz, 1H), 7.71 (dd, J = 12.5, 8.6 Hz, 2H), 7.44 (dd, J = 6.3, 2.7 Hz, 2H), 7.34 (t, J = 7.1 Hz, 2H), 7.28 (d, J = 7.9 Hz, 2H), 7.13 (d, J = 7.4 Hz, 2H), 7.03-7.02 (m, 1H) | null | [('s', [], '1H', 8.58, 8.58), ('m', [], '4H', 8.11, 7.89), ('d', ['8.7Hz'], '1H', 7.8, 7.8), ('dd', ['12.5Hz', '8.6Hz'], '2H', 7.71, 7.71), ('dd', ['6.3Hz', '2.7Hz'], '2H', 7.44, 7.44), ('t', ['7.1Hz'], '2H', 7.34, 7.34), ('d', ['7.9Hz'], '2H', 7.28, 7.28), ('d', ['7.4Hz'], '2H', 7.13, 7.13), ('m', [], '1H', 7.03, 7.02... | 17 | 15 | 17 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2ccccc2-c2ccccc2)nn1 | 4 | 4 | [0.14926434 0.66640626 0.36011232 0.74453126] | [0.14691699 0.75625001 0.84836274 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 146.25, 140.88, 140.72, 135.87, 132.84, 131.79, 130.88, 130.45, 130.16, 130.13, 129.70, 129.06, 128.91, 128.84, 128.55, 128.26, 128.06, 127.89, 127.60, 127.36, 121.99, 121.79 | null | [(146.25, None, None), (140.88, None, None), (140.72, None, None), (135.87, None, None), (132.84, None, None), (131.79, None, None), (130.88, None, None), (130.45, None, None), (130.16, None, None), (130.13, None, None), (129.7, None, None), (129.06, None, None), (128.91, None, None), (128.84, None, None), (128.55, Non... | 24 | 22 | 22 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2cccc(Br)c2)nn1 | 5 | 5 | [0.14926434 0.1123047 0.36342623 0.18808594] | [0.1474693 0.20019533 0.84891508 0.32597659] | 1H NMR | 400 MHz | CDCl3 | 8.74 (s, 1H), 8.41 (s, 1H), 8.02-7.94 (m, 4H), 7.87 (d, J = 8.0 Hz, 1H), 7.80-7.54 (m, 3H), 7.43 (d, J = 7.8 Hz, 1H), 7.24 (t, J = 7.9 Hz, 1H) | null | [('s', [], '1H', 8.74, 8.74), ('s', [], '1H', 8.41, 8.41), ('m', [], '4H', 8.02, 7.94), ('d', ['8.0Hz'], '1H', 7.87, 7.87), ('m', [], '3H', 7.8, 7.54), ('d', ['7.8Hz'], '1H', 7.43, 7.43), ('t', ['7.9Hz'], '1H', 7.24, 7.24)] | 12 | 12 | 12 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2cccc(Br)c2)nn1 | 5 | 5 | [0.14926434 0.1123047 0.36342623 0.18808594] | [0.1474693 0.20019533 0.84891508 0.32597659] | 13C NMR | 100 MHz | CDCl3 | 145.86, 135.89, 132.39, 131.87, 131.71, 131.20, 130.67, 130.48, 130.40, 130.27, 129.66, 128.86, 128.23, 127.98, 124.49, 122.90, 122.00, 119.56 | null | [(145.86, None, None), (135.89, None, None), (132.39, None, None), (131.87, None, None), (131.71, None, None), (131.2, None, None), (130.67, None, None), (130.48, None, None), (130.4, None, None), (130.27, None, None), (129.66, None, None), (128.86, None, None), (128.23, None, None), (127.98, None, None), (124.49, None... | 18 | 18 | 18 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2cc(F)ccc2Br)nn1 | 5 | 5 | [0.15050707 0.35078126 0.38303358 0.41015629] | [0.14912627 0.42226564 0.84725811 0.56640629] | 1H NMR | 400 MHz | CDCl3 | 8.78 (s, 1H), 8.39 (s, 1H), 8.02-8.00 (m, 2H), 7.92 (d, J = 8.1 Hz, 1H), 7.74-7.68 (m, 2H), 7.54-7.53 (m, 2H), 7.41-7.35 (m, 1H), 7.07-7.03 (m, 1H) | null | [('s', [], '1H', 8.78, 8.78), ('s', [], '1H', 8.39, 8.39), ('m', [], '2H', 8.02, 8.0), ('d', ['8.1Hz'], '1H', 7.92, 7.92), ('m', [], '2H', 7.74, 7.68), ('m', [], '2H', 7.54, 7.53), ('m', [], '1H', 7.41, 7.35), ('m', [], '1H', 7.07, 7.03)] | 11 | 11 | 11 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2cc(F)ccc2Br)nn1 | 5 | 5 | [0.15050707 0.35078126 0.38303358 0.41015629] | [0.14912627 0.42226564 0.84725811 0.56640629] | 13C NMR | 100 MHz | CDCl3 | 163.05 (d, J = 246.6 Hz), 146.30, 136.04, 132.56, 131.86, 131.33, 130.88 (d, J = 8.5 Hz), 130.67, 130.58, 130.36, 129.78, 128.34, 128.09, 122.15, 121.69 (d, J = 3.1 Hz), 119.49, 115.87, 113.08 (d, J = 23.2 Hz) | null | [(163.05, 'd', 246.6), (146.3, None, None), (136.04, None, None), (132.56, None, None), (131.86, None, None), (131.33, None, None), (130.88, 'd', 8.5), (130.67, None, None), (130.58, None, None), (130.36, None, None), (129.78, None, None), (128.34, None, None), (128.09, None, None), (122.15, None, None), (121.69, 'd', ... | 18 | 18 | 18 |
10.1039_c8ob00083b | Cc1ccc(-c2cn(S(=O)(=O)c3ccc4ccccc4c3)nn2)c(C)c1 | 5 | 5 | [0.14967859 0.59218751 0.37612959 0.65078126] | [0.14802163 0.66328129 0.84836274 0.78906257] | 1H NMR | 400 MHz | CDCl3 | 8.78 (s, 1H), 8.24 (s, 1H), 8.11-7.98 (m, 3H), 7.92 (d, J = 8.2 Hz, 1H), 7.83-7.56 (m, 3H), 7.07 (d, J = 8.9 Hz, 2H), 2.41 (s, 3H), 2.34 (s, 3H) | null | [('s', [], '1H', 8.78, 8.78), ('s', [], '1H', 8.24, 8.24), ('m', [], '3H', 8.11, 7.98), ('d', ['8.2Hz'], '1H', 7.92, 7.92), ('m', [], '3H', 7.83, 7.56), ('d', ['8.9Hz'], '2H', 7.07, 7.07), ('s', [], '3H', 2.41, 2.41), ('s', [], '3H', 2.34, 2.34)] | 17 | 13 | 17 |
10.1039_c8ob00083b | Cc1ccc(-c2cn(S(=O)(=O)c3ccc4ccccc4c3)nn2)c(C)c1 | 5 | 5 | [0.14967859 0.59218751 0.37612959 0.65078126] | [0.14802163 0.66328129 0.84836274 0.78906257] | 13C NMR | 100 MHz | CDCl3 | 146.75, 138.89, 135.97, 135.60, 132.82, 131.87, 131.77, 131.19, 130.45, 130.27, 129.76, 128.94, 128.25, 128.07, 126.94, 125.17, 122.19, 120.62, 21.27, 21.11 | null | [(146.75, None, None), (138.89, None, None), (135.97, None, None), (135.6, None, None), (132.82, None, None), (131.87, None, None), (131.77, None, None), (131.19, None, None), (130.45, None, None), (130.27, None, None), (129.76, None, None), (128.94, None, None), (128.25, None, None), (128.07, None, None), (126.94, Non... | 20 | 20 | 20 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2cccc3ccccc23)nn1 | 6 | 6 | [0.14967859 0.08847657 0.3766819 0.14550782] | [0.14857395 0.16328126 0.84836274 0.30546878] | 1H NMR | 400 MHz | CDCl3 | 8.83 (s, 1H), 8.46 (s, 1H), 8.29-8.18 (m, 1H), 8.11-8.04 (m, 1H), 8.04-8.02 (m, 2H), 7.93-7.88 (m, 3H), 7.81-7.59 (m, 3H), 7.55-7.44 (m, 3H) | null | [('s', [], '1H', 8.83, 8.83), ('s', [], '1H', 8.46, 8.46), ('m', [], '1H', 8.29, 8.18), ('m', [], '1H', 8.11, 8.04), ('m', [], '2H', 8.04, 8.02), ('m', [], '3H', 7.93, 7.88), ('m', [], '3H', 7.81, 7.59), ('m', [], '3H', 7.55, 7.44)] | 15 | 15 | 15 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2cccc3ccccc23)nn1 | 6 | 6 | [0.14967859 0.08847657 0.3766819 0.14550782] | [0.14857395 0.16328126 0.84836274 0.30546878] | 13C NMR | 100 MHz | CDCl3 | 146.50, 136.01, 133.74, 132.65, 131.86, 131.34, 130.79, 130.50, 130.34, 129.76, 129.75, 128.53, 128.28, 128.07, 127.73, 126.97, 126.18, 126.06, 125.18, 124.84, 122.22, 121.92 | null | [(146.5, None, None), (136.01, None, None), (133.74, None, None), (132.65, None, None), (131.86, None, None), (131.34, None, None), (130.79, None, None), (130.5, None, None), (130.34, None, None), (129.76, None, None), (129.75, None, None), (128.53, None, None), (128.28, None, None), (128.07, None, None), (127.73, None... | 22 | 22 | 22 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2ccc3ccccc3c2)nn1 | 6 | 6 | [0.15078323 0.33222657 0.40485019 0.38847659] | [0.14802163 0.40429691 0.84836274 0.52929691] | 1H NMR | 400 MHz | CDCl3 | 8.80 (s, 1H), 8.49 (s, 1H), 8.36 (s, 1H), 8.12-7.97 (m, 3H), 7.95-7.77 (m, 5H), 7.73-7.64 (m, 2H), 7.50-7.48 (m, 2H) | null | [('s', [], '1H', 8.8, 8.8), ('s', [], '1H', 8.49, 8.49), ('s', [], '1H', 8.36, 8.36), ('m', [], '3H', 8.12, 7.97), ('m', [], '5H', 7.95, 7.77), ('m', [], '2H', 7.73, 7.64), ('m', [], '2H', 7.5, 7.48)] | 15 | 15 | 15 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2ccc3ccccc3c2)nn1 | 6 | 6 | [0.15078323 0.33222657 0.40485019 0.38847659] | [0.14802163 0.40429691 0.84836274 0.52929691] | 13C NMR | 100 MHz | CDCl3 | 147.49, 135.98, 133.45, 133.28, 132.73, 131.85, 131.22, 130.48, 130.30, 129.75, 128.78, 128.26, 128.06, 127.76, 126.65, 126.03, 125.29, 125.29, 123.56, 122.16, 119.29, 119.27 | null | [(147.49, None, None), (135.98, None, None), (133.45, None, None), (133.28, None, None), (132.73, None, None), (131.85, None, None), (131.22, None, None), (130.48, None, None), (130.3, None, None), (129.75, None, None), (128.78, None, None), (128.26, None, None), (128.06, None, None), (127.76, None, None), (126.65, Non... | 22 | 22 | 22 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2ccc3ccccc3c2Br)nn1 | 6 | 6 | [0.15036899 0.55234377 0.39214686 0.61015628] | [0.1474693 0.62656256 0.84836274 0.75156256] | 1H NMR | 400 MHz | CDCl3 | 8.79 (s, 1H), 8.50 (s, 1H), 8.38-8.35 (m, 1H), 8.12-7.96 (m, 2H), 7.93-7.77 (m, 5H), 7.71-7.65 (m, 2H), 7.52-7.42 (m, 2H) | null | [('s', [], '1H', 8.79, 8.79), ('s', [], '1H', 8.5, 8.5), ('m', [], '1H', 8.38, 8.35), ('m', [], '2H', 8.12, 7.96), ('m', [], '5H', 7.93, 7.77), ('m', [], '2H', 7.71, 7.65), ('m', [], '2H', 7.52, 7.42)] | 14 | 14 | 14 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2ccc3ccccc3c2Br)nn1 | 6 | 6 | [0.15036899 0.55234377 0.39214686 0.61015628] | [0.1474693 0.62656256 0.84836274 0.75156256] | 13C NMR | 100 MHz | CDCl3 | 147.46, 135.94, 133.41, 133.24, 132.65, 131.81, 131.21, 130.47, 130.30, 129.73, 128.77, 128.25, 128.04, 127.74, 126.64, 125.99, 125.26, 123.54, 122.13, 119.28 | null | [(147.46, None, None), (135.94, None, None), (133.41, None, None), (133.24, None, None), (132.65, None, None), (131.81, None, None), (131.21, None, None), (130.47, None, None), (130.3, None, None), (129.73, None, None), (128.77, None, None), (128.25, None, None), (128.04, None, None), (127.74, None, None), (126.64, Non... | 22 | 22 | 20 |
10.1039_c8ob00083b | Cc1nc(-c2ccccc2)cn1S(C)(=O)=O | 7 | 7 | [0.19027408 0.78515632 0.30791814 0.84921881] | [0.14691699 0.85937507 0.85057205 0.91093753] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 7.5 Hz, 2H), 7.53 (s, 1H), 7.39 (t, J = 7.5 Hz, 2H), 7.30 (t, J = 7.3 Hz, 1H), 3.27 (s, 3H), 2.70 (s, 3H) | null | [('d', ['7.5Hz'], '2H', 7.74, 7.74), ('s', [], '1H', 7.53, 7.53), ('t', ['7.5Hz'], '2H', 7.39, 7.39), ('t', ['7.3Hz'], '1H', 7.3, 7.3), ('s', [], '3H', 3.27, 3.27), ('s', [], '3H', 2.7, 2.7)] | 12 | 6 | 12 |
10.1039_c8ob00083b | Cc1nc(-c2ccccc2)cn1S(C)(=O)=O | 7 | 7 | [0.19027408 0.78515632 0.30791814 0.84921881] | [0.14691699 0.85937507 0.85057205 0.91093753] | 13C NMR | 100 MHz | CDCl3 | 145.92, 140.89, 132.03, 128.72, 127.97, 125.21, 113.59, 43.02, 15.18 | null | [(145.92, None, None), (140.89, None, None), (132.03, None, None), (128.72, None, None), (127.97, None, None), (125.21, None, None), (113.59, None, None), (43.02, None, None), (15.18, None, None)] | 11 | 9 | 9 |
10.1039_c8ob00083b | Cc1nc(-c2ccccc2)cn1S(=O)(=O)c1ccc(C)cc1 | 8 | 8 | [0.19027408 0.14511719 0.30791814 0.20898439] | [0.14857395 0.21875002 0.84725811 0.27031251] | 1H NMR | 400 MHz | CDCl3 | 7.81 (d, J = 8.4 Hz, 2H), 7.73 (d, J = 7.3 Hz, 2H), 7.67 (s, 1H), 7.41-7.32 (m, 4H), 7.29 (d, J = 7.4 Hz, 1H), 2.58 (s, 3H), 2.44 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.81, 7.81), ('d', ['7.3Hz'], '2H', 7.73, 7.73), ('s', [], '1H', 7.67, 7.67), ('m', [], '4H', 7.41, 7.32), ('d', ['7.4Hz'], '1H', 7.29, 7.29), ('s', [], '3H', 2.58, 2.58), ('s', [], '3H', 2.44, 2.44)] | 16 | 8 | 16 |
10.1039_c8ob00083b | Cc1nc(-c2ccccc2)cn1S(=O)(=O)c1ccc(Br)cc1 | 8 | 8 | [0.19055023 0.29277345 0.30819428 0.35683595] | [0.14857395 0.36718754 0.84946742 0.47421877] | 1H NMR | 400 MHz | CDCl3 | 7.78 (d, J = 8.7 Hz, 2H), 7.74-7.70 (m, 4H), 7.65 (s, 1H), 7.38 (t, J = 7.5 Hz, 2H), 7.30 (d, J = 7.3 Hz, 1H), 2.58 (s, 3H) | null | [('d', ['8.7Hz'], '2H', 7.78, 7.78), ('m', [], '4H', 7.74, 7.7), ('s', [], '1H', 7.65, 7.65), ('t', ['7.5Hz'], '2H', 7.38, 7.38), ('d', ['7.3Hz'], '1H', 7.3, 7.3), ('s', [], '3H', 2.58, 2.58)] | 13 | 7 | 13 |
10.1039_c8ob00083b | Cc1nc(-c2ccccc2)cn1S(=O)(=O)c1ccc(Br)cc1 | 8 | 8 | [0.19055023 0.29277345 0.30819428 0.35683595] | [0.14857395 0.36718754 0.84946742 0.47421877] | 13C NMR | 100 MHz | CDCl3 | 146.08, 140.97, 136.90, 133.17, 132.04, 130.22, 128.73, 128.68, 128.01, 125.22, 113.79, 15.28 | null | [(146.08, None, None), (140.97, None, None), (136.9, None, None), (133.17, None, None), (132.04, None, None), (130.22, None, None), (128.73, None, None), (128.68, None, None), (128.01, None, None), (125.22, None, None), (113.79, None, None), (15.28, None, None)] | 16 | 12 | 12 |
10.1039_c8ob00083b | Cc1nc(-c2ccccc2)cn1S(=O)(=O)c1ccc2ccccc2c1 | 8 | 8 | [0.18958368 0.49687503 0.38717598 0.56093751] | [0.1474693 0.57031254 0.84946742 0.69609378] | 1H NMR | 400 MHz | CDCl3 | 8.55 (s, 1H), 8.04-7.92 (m, 2H), 7.89 (d, J = 8.0 Hz, 1H), 7.84-7.71 (m, 4H), 7.71-7.59 (m, 2H), 7.36 (t, J = 7.5 Hz, 2H), 7.31-7.21 (m, 1H), 2.61 (s, 3H) | null | [('s', [], '1H', 8.55, 8.55), ('m', [], '2H', 8.04, 7.92), ('d', ['8.0Hz'], '1H', 7.89, 7.89), ('m', [], '4H', 7.84, 7.71), ('m', [], '2H', 7.71, 7.59), ('t', ['7.5Hz'], '2H', 7.36, 7.36), ('m', [], '1H', 7.31, 7.21), ('s', [], '3H', 2.61, 2.61)] | 16 | 12 | 16 |
10.1039_c8ob00083b | Cc1nc(-c2ccccc2)cn1S(=O)(=O)c1ccc2ccccc2c1 | 8 | 8 | [0.18958368 0.49687503 0.38717598 0.56093751] | [0.1474693 0.57031254 0.84946742 0.69609378] | 13C NMR | 100 MHz | CDCl3 | 146.07, 140.53, 135.44, 134.47, 132.14, 131.79, 130.31, 130.01, 129.47, 129.27, 128.62, 128.21, 128.01, 127.79, 125.13, 121.37, 114.04, 15.19 | null | [(146.07, None, None), (140.53, None, None), (135.44, None, None), (134.47, None, None), (132.14, None, None), (131.79, None, None), (130.31, None, None), (130.01, None, None), (129.47, None, None), (129.27, None, None), (128.62, None, None), (128.21, None, None), (128.01, None, None), (127.79, None, None), (125.13, No... | 20 | 18 | 18 |
10.1039_c8ob00083b | Cc1ccc(-c2cn(S(=O)(=O)c3ccc4ccccc4c3)c(C)n2)cc1 | 8 | 8 | [0.19110255 0.71953128 0.41368732 0.78359376] | [0.14691699 0.79335939 0.84836274 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 8.56 (s, 1H), 8.01-7.96 (m, 2H), 7.91 (d, J = 8.1 Hz, 1H), 7.81-7.78 (m, 1H), 7.72 (s, 1H), 7.70-7.62 (m, 4H), 7.18 (d, J = 7.9 Hz, 2H), 2.61 (s, 3H), 2.35 (s, 3H) | null | [('s', [], '1H', 8.56, 8.56), ('m', [], '2H', 8.01, 7.96), ('d', ['8.1Hz'], '1H', 7.91, 7.91), ('m', [], '1H', 7.81, 7.78), ('s', [], '1H', 7.72, 7.72), ('m', [], '4H', 7.7, 7.62), ('d', ['7.9Hz'], '2H', 7.18, 7.18), ('s', [], '3H', 2.61, 2.61), ('s', [], '3H', 2.35, 2.35)] | 18 | 12 | 18 |
10.1039_c8ob00083b | Cc1ccc(-c2cn(S(=O)(=O)c3ccc4ccccc4c3)c(C)n2)cc1 | 8 | 8 | [0.19110255 0.71953128 0.41368732 0.78359376] | [0.14691699 0.79335939 0.84836274 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 145.97, 140.65, 137.63, 135.46, 134.60, 131.83, 130.30, 130.00, 129.50, 129.36, 129.33, 129.25, 128.21, 128.03, 125.06, 121.42, 113.55, 21.21, 15.22 | null | [(145.97, None, None), (140.65, None, None), (137.63, None, None), (135.46, None, None), (134.6, None, None), (131.83, None, None), (130.3, None, None), (130.0, None, None), (129.5, None, None), (129.36, None, None), (129.33, None, None), (129.25, None, None), (128.21, None, None), (128.03, None, None), (125.06, None, ... | 21 | 19 | 19 |
10.1039_c8ob00083b | Cc1nc(-c2ccc(C(C)(C)C)cc2)cn1S(=O)(=O)c1ccc2ccccc2c1 | 9 | 9 | [0.18958368 0.10996094 0.43467547 0.18964844] | [0.14912627 0.20078125 0.84836274 0.32578127] | 1H NMR | 400 MHz | CDCl3 | 8.55 (s, 1H), 8.00-7.95 (m, 2H), 7.90 (d, J = 7.9 Hz, 1H), 7.79 (dd, J = 8.7, 2.0 Hz, 1H), 7.75 (s, 1H), 7.71-7.63 (m, 4H), 7.41-7.39 (m, 2H), 2.61 (s, 3H), 1.33 (s, 9H) | null | [('s', [], '1H', 8.55, 8.55), ('m', [], '2H', 8.0, 7.95), ('d', ['7.9Hz'], '1H', 7.9, 7.9), ('dd', ['8.7Hz', '2.0Hz'], '1H', 7.79, 7.79), ('s', [], '1H', 7.75, 7.75), ('m', [], '4H', 7.71, 7.63), ('m', [], '2H', 7.41, 7.39), ('s', [], '3H', 2.61, 2.61), ('s', [], '9H', 1.33, 1.33)] | 24 | 12 | 24 |
10.1039_c8ob00083b | Cc1nc(-c2ccc(C(C)(C)C)cc2)cn1S(=O)(=O)c1ccc2ccccc2c1 | 9 | 9 | [0.18958368 0.10996094 0.43467547 0.18964844] | [0.14912627 0.20078125 0.84836274 0.32578127] | 13C NMR | 100 MHz | CDCl3 | 150.90, 145.97, 140.61, 135.42, 134.60, 131.80, 130.27, 129.97, 129.47, 129.35, 129.19, 128.19, 128.01, 125.54, 124.87, 121.36, 113.66, 34.56, 31.23, 15.22 | null | [(150.9, None, None), (145.97, None, None), (140.61, None, None), (135.42, None, None), (134.6, None, None), (131.8, None, None), (130.27, None, None), (129.97, None, None), (129.47, None, None), (129.35, None, None), (129.19, None, None), (128.19, None, None), (128.01, None, None), (125.54, None, None), (124.87, None,... | 24 | 20 | 20 |
10.1039_c8ob00083b | Cc1nc(-c2ccc(F)cc2)cn1S(=O)(=O)c1ccc2ccccc2c1 | 9 | 9 | [0.1502309 0.34765629 0.37723421 0.41484378] | [0.1474693 0.42265628 0.84891508 0.56484376] | 1H NMR | 400 MHz | CDCl3 | 8.56 (s, 1H), 7.99 (t, J = 9.2 Hz, 2H), 7.90 (d, J = 7.5 Hz, 1H), 7.80 (d, J = 8.3 Hz, 1H), 7.70-7.65 (m, 5H), 7.05 (t, J = 8.4 Hz, 2H), 2.61 (s, 3H) | null | [('s', [], '1H', 8.56, 8.56), ('t', ['9.2Hz'], '2H', 7.99, 7.99), ('d', ['7.5Hz'], '1H', 7.9, 7.9), ('d', ['8.3Hz'], '1H', 7.8, 7.8), ('m', [], '5H', 7.7, 7.65), ('t', ['8.4Hz'], '2H', 7.05, 7.05), ('s', [], '3H', 2.61, 2.61)] | 15 | 11 | 15 |
10.1039_c8ob00083b | Cc1nc(-c2ccc(F)cc2)cn1S(=O)(=O)c1ccc2ccccc2c1 | 9 | 9 | [0.1502309 0.34765629 0.37723421 0.41484378] | [0.1474693 0.42265628 0.84891508 0.56484376] | 13C NMR | 100 MHz | CDCl3 | 162.44 (d, J = 246.6 Hz), 146.13, 139.66, 135.48, 134.43, 131.82, 130.35, 130.07, 129.49, 129.35, 128.38 (d, J = 3.2 Hz), 128.25, 128.03, 126.88 (d, J = 8.0 Hz), 121.37, 115.56 (d, J = 21.7 Hz), 113.67, 15.14 | null | [(162.44, 'd', 246.6), (146.13, None, None), (139.66, None, None), (135.48, None, None), (134.43, None, None), (131.82, None, None), (130.35, None, None), (130.07, None, None), (129.49, None, None), (129.35, None, None), (128.38, 'd', 3.2), (128.25, None, None), (128.03, None, None), (126.88, 'd', 8.0), (121.37, None, ... | 20 | 18 | 18 |
10.1039_c8ob00083b | Cc1nc(-c2ccc(Cl)cc2)cn1S(=O)(=O)c1ccc2ccccc2c1 | 9 | 9 | [0.15078323 0.58906254 0.38717598 0.65625 ] | [0.14802163 0.66328129 0.84836274 0.78828129] | 1H NMR | 400 MHz | CDCl3 | 8.56 (s, 1H), 7.99 (t, J = 8.9 Hz, 2H), 7.91 (d, J = 7.9 Hz, 1H), 7.79 (d, J = 10.1 Hz, 1H), 7.73 (d, J = 9.3 Hz, 1H), 7.72-7.56 (m, 4H), 7.33 (d, J = 8.4 Hz, 2H), 2.61 (s, 3H) | null | [('s', [], '1H', 8.56, 8.56), ('t', ['8.9Hz'], '2H', 7.99, 7.99), ('d', ['7.9Hz'], '1H', 7.91, 7.91), ('d', ['10.1Hz'], '1H', 7.79, 7.79), ('d', ['9.3Hz'], '1H', 7.73, 7.73), ('m', [], '4H', 7.72, 7.56), ('d', ['8.4Hz'], '2H', 7.33, 7.33), ('s', [], '3H', 2.61, 2.61)] | 15 | 11 | 15 |
10.1039_c8ob00083b | Cc1nc(-c2ccc(Cl)cc2)cn1S(=O)(=O)c1ccc2ccccc2c1 | 9 | 9 | [0.15078323 0.58906254 0.38717598 0.65625 ] | [0.14802163 0.66328129 0.84836274 0.78828129] | 13C NMR | 100 MHz | CDCl3 | 146.23, 139.39, 135.50, 134.30, 133.49, 131.81, 130.61, 130.39, 130.12, 129.50, 129.41, 128.80, 128.29, 128.04, 126.42, 121.35, 114.20, 15.13 | null | [(146.23, None, None), (139.39, None, None), (135.5, None, None), (134.3, None, None), (133.49, None, None), (131.81, None, None), (130.61, None, None), (130.39, None, None), (130.12, None, None), (129.5, None, None), (129.41, None, None), (128.8, None, None), (128.29, None, None), (128.04, None, None), (126.42, None, ... | 20 | 18 | 18 |
10.1039_c8ob00083b | Cc1nc(-c2ccc(Br)cc2)cn1S(=O)(=O)c1ccc2ccccc2c1 | 9 | 10 | [0.1502309 0.81093751 0.38717598 0.87968753] | [0.14802163 0.08906251 0.84836274 0.23144533] | 1H NMR | 400 MHz | CDCl3 | 8.56 (s, 1H), 7.99 (t, J = 9.1 Hz, 2H), 7.91 (d, J = 7.9 Hz, 1H), 7.79 (dd, J = 8.7, 1.9 Hz, 1H), 7.75 (s, 1H), 7.73-7.62 (m, 2H), 7.61 (d, J = 8.5 Hz, 2H), 7.48 (d, J = 8.5 Hz, 2H), 2.60 (s, 3H) | null | [('s', [], '1H', 8.56, 8.56), ('t', ['9.1Hz'], '2H', 7.99, 7.99), ('d', ['7.9Hz'], '1H', 7.91, 7.91), ('dd', ['8.7Hz', '1.9Hz'], '1H', 7.79, 7.79), ('s', [], '1H', 7.75, 7.75), ('m', [], '2H', 7.73, 7.62), ('d', ['8.5Hz'], '2H', 7.61, 7.61), ('d', ['8.5Hz'], '2H', 7.48, 7.48), ('s', [], '3H', 2.6, 2.6)] | 15 | 11 | 15 |
10.1039_c8ob00083b | Cc1nc(-c2ccc(Br)cc2)cn1S(=O)(=O)c1ccc2ccccc2c1 | 9 | 10 | [0.1502309 0.81093751 0.38717598 0.87968753] | [0.14802163 0.08906251 0.84836274 0.23144533] | 13C NMR | 100 MHz | CDCl3 | 146.21, 139.48, 135.48, 134.33, 131.80, 131.72, 131.16, 130.37, 130.10, 129.49, 129.40, 128.27, 128.03, 126.69, 121.60, 121.35, 114.26, 15.16 | null | [(146.21, None, None), (139.48, None, None), (135.48, None, None), (134.33, None, None), (131.8, None, None), (131.72, None, None), (131.16, None, None), (130.37, None, None), (130.1, None, None), (129.49, None, None), (129.4, None, None), (128.27, None, None), (128.03, None, None), (126.69, None, None), (121.6, None, ... | 20 | 18 | 18 |
10.1039_c8ob00083b | c1(C(=O)OC)ccc(-c2cn(S(=O)(=O)c3ccc4ccccc4c3)c(C)n2)cc1 | 10 | 10 | [0.15078323 0.25507813 0.41368732 0.32226562] | [0.14802163 0.33007812 0.84836274 0.45546876] | 1H NMR | 400 MHz | CDCl3 | 8.58 (s, 1H), 8.09-7.96 (m, 4H), 7.92 (d, J = 8.0 Hz, 1H), 7.85 (s, 1H), 7.82-7.80 (m, 3H), 7.75-7.61 (m, 2H), 3.91 (s, 3H), 2.61 (s, 3H) | null | [('s', [], '1H', 8.58, 8.58), ('m', [], '4H', 8.09, 7.96), ('d', ['8.0Hz'], '1H', 7.92, 7.92), ('s', [], '1H', 7.85, 7.85), ('m', [], '3H', 7.82, 7.8), ('m', [], '2H', 7.75, 7.61), ('s', [], '3H', 3.91, 3.91), ('s', [], '3H', 2.61, 2.61)] | 18 | 12 | 18 |
10.1039_c8ob00083b | c1(C(=O)OC)ccc(-c2cn(S(=O)(=O)c3ccc4ccccc4c3)c(C)n2)cc1 | 10 | 10 | [0.15078323 0.25507813 0.41368732 0.32226562] | [0.14802163 0.33007812 0.84836274 0.45546876] | 13C NMR | 100 MHz | CDCl3 | 166.80, 139.48, 136.54, 135.55, 134.27, 131.83, 130.47, 130.44, 130.18, 130.02, 129.53, 129.51, 129.16, 128.33, 128.07, 124.91, 121.37, 115.45, 52.06, 15.18 | null | [(166.8, None, None), (139.48, None, None), (136.54, None, None), (135.55, None, None), (134.27, None, None), (131.83, None, None), (130.47, None, None), (130.44, None, None), (130.18, None, None), (130.02, None, None), (129.53, None, None), (129.51, None, None), (129.16, None, None), (128.33, None, None), (128.07, Non... | 22 | 20 | 20 |
10.1039_c8ob00083b | Cc1nc(-c2ccccc2Br)cn1S(=O)(=O)c1ccc2ccccc2c1 | 10 | 10 | [0.14940243 0.47656254 0.35127521 0.54531251] | [0.14802163 0.55234377 0.84836274 0.69453129] | 1H NMR | 400 MHz | CDCl3 | 8.58 (s, 1H), 8.24 (s, 1H), 8.06-7.97 (m, 2H), 7.92 (t, J = 9.0 Hz, 2H), 7.83 (d, J = 8.8 Hz, 1H), 7.71-7.61 (m, 3H), 7.33 (t, J = 7.6 Hz, 1H), 7.12 (t, J = 7.7 Hz, 1H), 2.61 (s, 3H) | null | [('s', [], '1H', 8.58, 8.58), ('s', [], '1H', 8.24, 8.24), ('m', [], '2H', 8.06, 7.97), ('t', ['9.0Hz'], '2H', 7.92, 7.92), ('d', ['8.8Hz'], '1H', 7.83, 7.83), ('m', [], '3H', 7.71, 7.61), ('t', ['7.6Hz'], '1H', 7.33, 7.33), ('t', ['7.7Hz'], '1H', 7.12, 7.12), ('s', [], '3H', 2.61, 2.61)] | 15 | 13 | 15 |
10.1039_c8ob00083b | Cc1nc(-c2ccccc2Br)cn1S(=O)(=O)c1ccc2ccccc2c1 | 10 | 10 | [0.14940243 0.47656254 0.35127521 0.54531251] | [0.14802163 0.55234377 0.84836274 0.69453129] | 13C NMR | 100 MHz | CDCl3 | 145.04, 137.89, 135.45, 134.51, 133.61, 132.71, 131.80, 130.40, 130.34, 130.02, 129.49, 129.30, 128.74, 128.21, 128.02, 127.39, 121.40, 120.94, 118.22, 15.07 | null | [(145.04, None, None), (137.89, None, None), (135.45, None, None), (134.51, None, None), (133.61, None, None), (132.71, None, None), (131.8, None, None), (130.4, None, None), (130.34, None, None), (130.02, None, None), (129.49, None, None), (129.3, None, None), (128.74, None, None), (128.21, None, None), (128.02, None,... | 20 | 20 | 20 |
10.1039_c8ob00083b | c1(-c2ccccc2)ccccc1-c1cn(S(=O)(=O)c2ccc3ccccc3c2)c(C)n1 | 10 | 10 | [0.14967859 0.71796879 0.35155138 0.78671881] | [0.14802163 0.79335939 0.84836274 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 8.37 (s, 1H), 8.07-7.88 (m, 4H), 7.74-7.67 (m, 2H), 7.49 (d, J = 8.7 Hz, 1H), 7.40 (d, J = 15.1 Hz, 1H), 7.35-7.30 (m, 4H), 7.28-7.20 (m, 3H), 6.39 (s, 1H), 2.60 (s, 3H) | null | [('s', [], '1H', 8.37, 8.37), ('m', [], '4H', 8.07, 7.88), ('m', [], '2H', 7.74, 7.67), ('d', ['8.7Hz'], '1H', 7.49, 7.49), ('d', ['15.1Hz'], '1H', 7.4, 7.4), ('m', [], '4H', 7.35, 7.3), ('m', [], '3H', 7.28, 7.2), ('s', [], '1H', 6.39, 6.39), ('s', [], '3H', 2.6, 2.6)] | 20 | 16 | 20 |
10.1039_c8ob00083b | c1(-c2ccccc2)ccccc1-c1cn(S(=O)(=O)c2ccc3ccccc3c2)c(C)n1 | 10 | 10 | [0.14967859 0.71796879 0.35155138 0.78671881] | [0.14802163 0.79335939 0.84836274 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 144.81, 142.04, 140.19, 138.84, 135.40, 134.56, 131.74, 130.80, 130.13, 130.08, 129.97, 129.49, 129.21, 129.13, 128.43, 128.31, 128.15, 128.01, 127.63, 127.46, 127.13, 121.49, 117.26, 15.15 | null | [(144.81, None, None), (142.04, None, None), (140.19, None, None), (138.84, None, None), (135.4, None, None), (134.56, None, None), (131.74, None, None), (130.8, None, None), (130.13, None, None), (130.08, None, None), (129.97, None, None), (129.49, None, None), (129.21, None, None), (129.13, None, None), (128.43, None... | 26 | 24 | 24 |
10.1039_c8ob00083b | Cc1nc(-c2cccc(Br)c2)cn1S(=O)(=O)c1ccc2ccccc2c1 | 11 | 11 | [0.14912627 0.14667969 0.35790303 0.22871094] | [0.14857395 0.23828127 0.84891508 0.36289065] | 1H NMR | 400 MHz | CDCl3 | 8.57 (s, 1H), 8.06-7.94 (m, 3H), 7.91-7.90 (m, 2H), 7.84-7.73 (m, 1H), 7.73-7.60 (m, 3H), 7.38 (d, J = 8.8 Hz, 1H), 7.22 (t, J = 7.9 Hz, 1H), 2.62 (s, 3H) | null | [('s', [], '1H', 8.57, 8.57), ('m', [], '3H', 8.06, 7.94), ('m', [], '2H', 7.91, 7.9), ('m', [], '1H', 7.84, 7.73), ('m', [], '3H', 7.73, 7.6), ('d', ['8.8Hz'], '1H', 7.38, 7.38), ('t', ['7.9Hz'], '1H', 7.22, 7.22), ('s', [], '3H', 2.62, 2.62)] | 15 | 13 | 15 |
10.1039_c8ob00083b | Cc1nc(-c2cccc(Br)c2)cn1S(=O)(=O)c1ccc2ccccc2c1 | 11 | 11 | [0.14912627 0.14667969 0.35790303 0.22871094] | [0.14857395 0.23828127 0.84891508 0.36289065] | 13C NMR | 100 MHz | CDCl3 | 146.28, 139.05, 135.49, 134.25, 134.20, 131.79, 130.65, 130.40, 130.15, 130.12, 129.50, 129.43, 128.28, 128.12, 128.03, 123.65, 122.83, 121.33, 114.69, 15.13 | null | [(146.28, None, None), (139.05, None, None), (135.49, None, None), (134.25, None, None), (134.2, None, None), (131.79, None, None), (130.65, None, None), (130.4, None, None), (130.15, None, None), (130.12, None, None), (129.5, None, None), (129.43, None, None), (128.28, None, None), (128.12, None, None), (128.03, None,... | 20 | 20 | 20 |
10.1039_c8ob00083b | Cc1nc(-c2cc(F)ccc2Br)cn1S(=O)(=O)c1ccc2ccccc2c1 | 11 | 11 | [0.15962033 0.38320314 0.39159454 0.45117191] | [0.14912627 0.46015626 0.84836274 0.6039063 ] | 1H NMR | 400 MHz | CDCl3 | 8.57 (s, 1H), 8.02-7.98 (m, 2H), 7.92 (d, J = 8.0 Hz, 1H), 7.84-7.74 (m, 1H), 7.74-7.61 (m, 2H), 7.50-7.43 (m, 2H), 7.34-7.29 (m, 1H), 6.98-6.93(m, 1H), 2.61 (s, 3H) | null | [('s', [], '1H', 8.57, 8.57), ('m', [], '2H', 8.02, 7.98), ('d', ['8.0Hz'], '1H', 7.92, 7.92), ('m', [], '1H', 7.84, 7.74), ('m', [], '2H', 7.74, 7.61), ('m', [], '2H', 7.5, 7.43), ('m', [], '1H', 7.34, 7.29), ('m', [], '1H', 6.98, 6.93), ('s', [], '3H', 2.61, 2.61)] | 14 | 12 | 14 |
10.1039_c8ob00083b | Cc1nc(-c2cc(F)ccc2Br)cn1S(=O)(=O)c1ccc2ccccc2c1 | 11 | 11 | [0.15962033 0.38320314 0.39159454 0.45117191] | [0.14912627 0.46015626 0.84836274 0.6039063 ] | 13C NMR | 100 MHz | CDCl3 | 163.11 (d, J = 245.3 Hz), 146.20, 139.40 (d, J = 2.9 Hz), 135.52, 134.33, 131.83, 130.41, 130.21, 130.13, 129.48 (d, J = 8.7 Hz), 129.26, 128.30, 128.06, 121.37, 120.74, 120.72, 114.65, 114.46, 112.11 (d, J = 22.9 Hz), 15.15 | null | [(163.11, 'd', 245.3), (146.2, None, None), (139.4, 'd', 2.9), (135.52, None, None), (134.33, None, None), (131.83, None, None), (130.41, None, None), (130.21, None, None), (130.13, None, None), (129.48, 'd', 8.7), (129.26, None, None), (128.3, None, None), (128.06, None, None), (121.37, None, None), (120.74, None, Non... | 20 | 20 | 20 |
10.1039_c8ob00083b | Cc1ccc(-c2cn(S(=O)(=O)c3ccc4ccccc4c3)c(C)n2)c(C)c1 | 11 | 11 | [0.1509213 0.62656256 0.3739203 0.69062504] | [0.14857395 0.70078131 0.84891508 0.84296879] | 1H NMR | 400 MHz | CDCl3 | 8.57 (s, 1H), 8.01 (t, J = 7.8 Hz, 2H), 7.92 (d, J = 7.9 Hz, 1H), 7.81 (d, J = 10.6 Hz, 1H), 7.74-7.62 (m, 3H), 7.57 (s, 1H), 7.05-7.03 (m, 2H), 2.62 (s, 3H), 2.45 (s, 3H), 2.33 (s, 3H) | null | [('s', [], '1H', 8.57, 8.57), ('t', ['7.8Hz'], '2H', 8.01, 8.01), ('d', ['7.9Hz'], '1H', 7.92, 7.92), ('d', ['10.6Hz'], '1H', 7.81, 7.81), ('m', [], '3H', 7.74, 7.62), ('s', [], '1H', 7.57, 7.57), ('m', [], '2H', 7.05, 7.03), ('s', [], '3H', 2.62, 2.62), ('s', [], '3H', 2.45, 2.45), ('s', [], '3H', 2.33, 2.33)] | 20 | 14 | 20 |
10.1039_c8ob00083b | Cc1ccc(-c2cn(S(=O)(=O)c3ccc4ccccc4c3)c(C)n2)c(C)c1 | 11 | 11 | [0.1509213 0.62656256 0.3739203 0.69062504] | [0.14857395 0.70078131 0.84891508 0.84296879] | 13C NMR | 100 MHz | CDCl3 | 145.07, 139.86, 137.42, 135.45, 135.00, 134.70, 131.85, 131.58, 130.31, 129.99, 129.50, 129.20, 128.68, 128.50, 128.22, 128.04, 126.70, 121.38, 116.15, 21.61, 21.03, 15.13 | null | [(145.07, None, None), (139.86, None, None), (137.42, None, None), (135.45, None, None), (135.0, None, None), (134.7, None, None), (131.85, None, None), (131.58, None, None), (130.31, None, None), (129.99, None, None), (129.5, None, None), (129.2, None, None), (128.68, None, None), (128.5, None, None), (128.22, None, N... | 22 | 22 | 22 |
10.1039_c8ob00083b | Cc1nc(-c2cccc3ccccc23)cn1S(=O)(=O)c1ccc2ccccc2c1 | 12 | 12 | [0.14967859 0.08945313 0.3739203 0.15351563] | [0.1474693 0.1631836 0.84836274 0.30625002] | 1H NMR | 400 MHz | CDCl3 | 8.63 (s, 1H), 8.40-8.34 (m, 1H), 8.04-8.01 (m, 2H), 7.93 (d, J = 8.0 Hz, 1H), 7.89-7.82 (m, 3H), 7.79 (s, 1H), 7.76-7.62 (m, 3H), 7.56-7.43 (m, 3H), 2.71 (s, 3H) | null | [('s', [], '1H', 8.63, 8.63), ('m', [], '1H', 8.4, 8.34), ('m', [], '2H', 8.04, 8.01), ('d', ['8.0Hz'], '1H', 7.93, 7.93), ('m', [], '3H', 7.89, 7.82), ('s', [], '1H', 7.79, 7.79), ('m', [], '3H', 7.76, 7.62), ('m', [], '3H', 7.56, 7.43), ('s', [], '3H', 2.71, 2.71)] | 18 | 16 | 18 |
10.1039_c8ob00083b | Cc1nc(-c2cccc3ccccc23)cn1S(=O)(=O)c1ccc2ccccc2c1 | 12 | 12 | [0.14967859 0.08945313 0.3739203 0.15351563] | [0.1474693 0.1631836 0.84836274 0.30625002] | 13C NMR | 100 MHz | CDCl3 | 145.61, 139.90, 135.51, 134.57, 133.84, 131.87, 130.98, 130.41, 130.08, 129.93, 129.53, 129.42, 128.57, 128.41, 128.27, 128.07, 126.88, 126.44, 125.79, 125.38, 125.26, 121.46, 117.07, 15.25 | null | [(145.61, None, None), (139.9, None, None), (135.51, None, None), (134.57, None, None), (133.84, None, None), (131.87, None, None), (130.98, None, None), (130.41, None, None), (130.08, None, None), (129.93, None, None), (129.53, None, None), (129.42, None, None), (128.57, None, None), (128.41, None, None), (128.27, Non... | 24 | 24 | 24 |
10.1039_c8ob00083b | Cc1nc(-c2ccc3ccccc3c2)cn1S(=O)(=O)c1ccc2ccccc2c1 | 12 | 12 | [0.15064514 0.33046876 0.39159454 0.39453129] | [0.1474693 0.40429691 0.84836274 0.52929691] | 1H NMR | 400 MHz | CDCl3 | 8.59 (s, 1H), 8.30 (s, 1H), 8.02-7.97 (m, 2H), 7.91-7.80 (m, 7H), 7.71-7.63 (m, 2H), 7.55-7.36 (m, 2H), 2.67 (s, 3H) | null | [('s', [], '1H', 8.59, 8.59), ('s', [], '1H', 8.3, 8.3), ('m', [], '2H', 8.02, 7.97), ('m', [], '7H', 7.91, 7.8), ('m', [], '2H', 7.71, 7.63), ('m', [], '2H', 7.55, 7.36), ('s', [], '3H', 2.67, 2.67)] | 18 | 16 | 18 |
10.1039_c8ob00083b | Cc1nc(-c2ccc3ccccc3c2)cn1S(=O)(=O)c1ccc2ccccc2c1 | 12 | 12 | [0.15064514 0.33046876 0.39159454 0.39453129] | [0.1474693 0.40429691 0.84836274 0.52929691] | 13C NMR | 100 MHz | CDCl3 | 146.30, 140.51, 135.49, 134.48, 133.53, 132.97, 131.83, 130.37, 130.05, 129.51, 129.41, 129.36, 128.34, 128.24, 128.17, 128.04, 127.63, 126.30, 125.92, 123.88, 123.25, 121.41, 114.47, 15.25 | null | [(146.3, None, None), (140.51, None, None), (135.49, None, None), (134.48, None, None), (133.53, None, None), (132.97, None, None), (131.83, None, None), (130.37, None, None), (130.05, None, None), (129.51, None, None), (129.41, None, None), (129.36, None, None), (128.34, None, None), (128.24, None, None), (128.17, Non... | 24 | 24 | 24 |
10.1039_c8ob00083b | Cc1nc(-c2ccc3ccccc3c2Br)cn1S(=O)(=O)c1ccc2ccccc2c1 | 12 | 12 | [0.15050707 0.55273441 0.39187069 0.61601565] | [0.14857395 0.62656256 0.84836274 0.75156256] | 1H NMR | 400 MHz | CDCl3 | 8.59 (s, 1H), 8.30 (s, 1H), 8.00-7.93 (m, 2H), 7.89-7.79 (m, 6H), 7.63-7.61 (m, 2H), 7.47-7.41 (m, 2H), 2.67 (s, 3H) | null | [('s', [], '1H', 8.59, 8.59), ('s', [], '1H', 8.3, 8.3), ('m', [], '2H', 8.0, 7.93), ('m', [], '6H', 7.89, 7.79), ('m', [], '2H', 7.63, 7.61), ('m', [], '2H', 7.47, 7.41), ('s', [], '3H', 2.67, 2.67)] | 17 | 15 | 17 |
10.1039_c8ob00083b | Cc1nc(-c2ccc3ccccc3c2Br)cn1S(=O)(=O)c1ccc2ccccc2c1 | 12 | 12 | [0.15050707 0.55273441 0.39187069 0.61601565] | [0.14857395 0.62656256 0.84836274 0.75156256] | 13C NMR | 100 MHz | CDCl3 | 146.23, 140.44, 135.40, 134.39, 133.47, 132.91, 131.75, 130.30, 129.98, 129.43, 129.38, 129.30, 128.28, 128.16, 128.11, 127.96, 127.58, 126.25, 125.87, 123.82, 123.21, 121.33, 114.44, 15.18 | null | [(146.23, None, None), (140.44, None, None), (135.4, None, None), (134.39, None, None), (133.47, None, None), (132.91, None, None), (131.75, None, None), (130.3, None, None), (129.98, None, None), (129.43, None, None), (129.38, None, None), (129.3, None, None), (128.28, None, None), (128.16, None, None), (128.11, None,... | 24 | 24 | 24 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2ccccc2)nc1CCl | 12 | 12 | [0.15064514 0.77578126 0.36287391 0.85546882] | [0.14857395 0.86875006 0.84781045 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 8.71 (s, 1H), 8.10-7.83 (m, 5H), 7.80-7.53 (m, 4H), 7.44-7.25 (m, 3H), 5.03 (s, 2H) | null | [('s', [], '1H', 8.71, 8.71), ('m', [], '5H', 8.1, 7.83), ('m', [], '4H', 7.8, 7.53), ('m', [], '3H', 7.44, 7.25), ('s', [], '2H', 5.03, 5.03)] | 15 | 12 | 15 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2ccccc2)nc1CCl | 12 | 12 | [0.15064514 0.77578126 0.36287391 0.85546882] | [0.14857395 0.86875006 0.84781045 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 144.09, 141.73, 135.62, 133.93, 131.75, 131.57, 130.39, 130.20, 129.62, 129.25, 128.67, 128.21, 128.02, 125.30, 122.48, 121.70, 115.34, 36.52 | null | [(144.09, None, None), (141.73, None, None), (135.62, None, None), (133.93, None, None), (131.75, None, None), (131.57, None, None), (130.39, None, None), (130.2, None, None), (129.62, None, None), (129.25, None, None), (128.67, None, None), (128.21, None, None), (128.02, None, None), (125.3, None, None), (122.48, None... | 20 | 18 | 18 |
10.1039_c8ob00083b | CC(C)c1nc(-c2ccccc2)cn1S(=O)(=O)c1ccc2ccccc2c1 | 13 | 13 | [0.1502309 0.18183594 0.35044673 0.2576172 ] | [0.14802163 0.27421876 0.84891508 0.41718751] | 1H NMR | 400 MHz | CDCl3 | 8.55 (s, 1H), 8.01-7.96 (m, 2H), 7.91 (d, J = 8.0 Hz, 1H), 7.80-7.75 (m, 3H), 7.74 (s, 1H), 7.71-7.63 (m, 2H), 7.38 (t, J = 7.6 Hz, 2H), 7.29 (d, J = 7.5 Hz, 1H), 3.68-3.44 (m, 1H), 1.25 (d, J = 6.8 Hz, 6H) | null | [('s', [], '1H', 8.55, 8.55), ('m', [], '2H', 8.01, 7.96), ('d', ['8.0Hz'], '1H', 7.91, 7.91), ('m', [], '3H', 7.8, 7.75), ('s', [], '1H', 7.74, 7.74), ('m', [], '2H', 7.71, 7.63), ('t', ['7.6Hz'], '2H', 7.38, 7.38), ('d', ['7.5Hz'], '1H', 7.29, 7.29), ('m', [], '1H', 3.68, 3.44), ('d', ['6.8Hz'], '6H', 1.25, 1.25)] | 20 | 13 | 20 |
10.1039_c8ob00083b | CC(C)c1nc(-c2ccccc2)cn1S(=O)(=O)c1ccc2ccccc2c1 | 13 | 13 | [0.1502309 0.18183594 0.35044673 0.2576172 ] | [0.14802163 0.27421876 0.84891508 0.41718751] | 13C NMR | 100 MHz | CDCl3 | 155.14, 140.55, 135.36, 135.23, 132.51, 131.84, 130.22, 129.94, 129.47, 129.00, 128.58, 128.19, 128.03, 127.69, 125.31, 121.28, 113.63, 27.61, 22.07 | null | [(155.14, None, None), (140.55, None, None), (135.36, None, None), (135.23, None, None), (132.51, None, None), (131.84, None, None), (130.22, None, None), (129.94, None, None), (129.47, None, None), (129.0, None, None), (128.58, None, None), (128.19, None, None), (128.03, None, None), (127.69, None, None), (125.31, Non... | 22 | 19 | 19 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2ccccc2)nc1CCCl | 13 | 13 | [0.14995474 0.44726566 0.35155138 0.52929691] | [0.1474693 0.55234377 0.84836274 0.67734381] | 1H NMR | 400 MHz | CDCl3 | 8.58 (s, 1H), 8.01-7.99 (m, 2H), 7.92 (d, J = 7.6 Hz, 2H), 7.85-7.61 (m, 5H), 7.45-7.27 (m, 3H), 3.92 (t, J = 7.5 Hz, 2H), 3.45 (t, J = 7.5 Hz, 2H) | null | [('s', [], '1H', 8.58, 8.58), ('m', [], '2H', 8.01, 7.99), ('d', ['7.6Hz'], '2H', 7.92, 7.92), ('m', [], '5H', 7.85, 7.61), ('m', [], '3H', 7.45, 7.27), ('t', ['7.5Hz'], '2H', 3.92, 3.92), ('t', ['7.5Hz'], '2H', 3.45, 3.45)] | 17 | 13 | 17 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2ccccc2)nc1CCCl | 13 | 13 | [0.14995474 0.44726566 0.35155138 0.52929691] | [0.1474693 0.55234377 0.84836274 0.67734381] | 13C NMR | 100 MHz | CDCl3 | 145.80, 141.00, 135.56, 134.51, 131.92, 131.87, 130.47, 130.19, 129.60, 129.36, 128.67, 128.34, 128.07, 125.25, 122.51, 121.26, 114.23, 40.94, 31.94 | null | [(145.8, None, None), (141.0, None, None), (135.56, None, None), (134.51, None, None), (131.92, None, None), (131.87, None, None), (130.47, None, None), (130.19, None, None), (129.6, None, None), (129.36, None, None), (128.67, None, None), (128.34, None, None), (128.07, None, None), (125.25, None, None), (122.51, None,... | 21 | 19 | 19 |
10.1039_c8ob00083b | C(c1ccccc1)c1nc(-c2ccccc2)cn1S(=O)(=O)c1ccc2ccccc2c1 | 13 | 13 | [0.14967859 0.70546876 0.34685664 0.77343757] | [0.14802163 0.79335939 0.84781045 0.88125001] | 1H NMR | 400 MHz | CDCl3 | 8.02 (s, 1H), 7.82-7.72 (m, 6H), 7.68-7.59 (m, 2H), 7.47 (d, J = 8.0 Hz, 1H), 7.41-7.37 (m, 2H), 7.34-7.26 (m, 2H), 7.10-7.01 (m, 4H), 4.49 (s, 2H) | null | [('s', [], '1H', 8.02, 8.02), ('m', [], '6H', 7.82, 7.72), ('m', [], '2H', 7.68, 7.59), ('d', ['8.0Hz'], '1H', 7.47, 7.47), ('m', [], '2H', 7.41, 7.37), ('m', [], '2H', 7.34, 7.26), ('m', [], '4H', 7.1, 7.01), ('s', [], '2H', 4.49, 4.49)] | 20 | 15 | 20 |
10.1039_c8ob00083b | C(c1ccccc1)c1nc(-c2ccccc2)cn1S(=O)(=O)c1ccc2ccccc2c1 | 13 | 13 | [0.14967859 0.70546876 0.34685664 0.77343757] | [0.14802163 0.79335939 0.84781045 0.88125001] | 13C NMR | 100 MHz | CDCl3 | 147.71, 140.97, 135.99, 135.22, 134.33, 132.23, 131.61, 129.80, 129.64, 129.41, 128.66, 128.56, 128.25, 127.90, 127.79, 127.75, 126.57, 125.31, 121.26, 114.54, 114.49, 34.36 | null | [(147.71, None, None), (140.97, None, None), (135.99, None, None), (135.22, None, None), (134.33, None, None), (132.23, None, None), (131.61, None, None), (129.8, None, None), (129.64, None, None), (129.41, None, None), (128.66, None, None), (128.56, None, None), (128.25, None, None), (127.9, None, None), (127.79, None... | 26 | 22 | 22 |
10.1039_c8ob00083b | c1(-c2ccccc2)nc(-c2ccccc2)cn1S(=O)(=O)c1ccc2ccccc2c1 | 14 | 14 | [0.15036899 0.16835939 0.35900769 0.23476564] | [0.14857395 0.25585939 0.84946742 0.38007813] | 1H NMR | 400 MHz | CDCl3 | 7.99 (s, 1H), 7.91-7.75 (m, 5H), 7.75-7.54 (m, 4H), 7.50-7.35 (m, 5H), 7.36-7.26 (m, 3H) | null | [('s', [], '1H', 7.99, 7.99), ('m', [], '5H', 7.91, 7.75), ('m', [], '4H', 7.75, 7.54), ('m', [], '5H', 7.5, 7.35), ('m', [], '3H', 7.36, 7.26)] | 18 | 14 | 18 |
10.1039_c8ob00083b | c1(-c2ccccc2)nc(-c2ccccc2)cn1S(=O)(=O)c1ccc2ccccc2c1 | 14 | 14 | [0.15036899 0.16835939 0.35900769 0.23476564] | [0.14857395 0.25585939 0.84946742 0.38007813] | 13C NMR | 100 MHz | CDCl3 | 148.66, 141.05, 135.31, 133.88, 132.09, 131.43, 130.69, 130.15, 130.06, 129.92, 129.67, 129.49, 129.29, 128.67, 127.98, 127.90, 127.88, 127.69, 125.34, 121.37, 115.38 | null | [(148.66, None, None), (141.05, None, None), (135.31, None, None), (133.88, None, None), (132.09, None, None), (131.43, None, None), (130.69, None, None), (130.15, None, None), (130.06, None, None), (129.92, None, None), (129.67, None, None), (129.49, None, None), (129.29, None, None), (128.67, None, None), (127.98, No... | 25 | 21 | 21 |
10.1039_c8ob00083b | Cc1nc(-c2ccccc2)c[nH]1 | 15 | 15 | [0.14967859 0.48867189 0.25959018 0.55273441] | [0.14857395 0.58125004 0.84725811 0.6328125 ] | 1H NMR | 400 MHz | CDCl3 | 7.75 (s, 1H), 7.65 (d, J = 8.1 Hz, 2H), 7.32 (t, J = 7.6 Hz, 2H), 7.21 (d, J = 7.2 Hz, 1H), 7.17 (s, 1H), 2.37 (s, 3H) | null | [('s', [], '1H', 7.75, 7.75), ('d', ['8.1Hz'], '2H', 7.65, 7.65), ('t', ['7.6Hz'], '2H', 7.32, 7.32), ('d', ['7.2Hz'], '1H', 7.21, 7.21), ('s', [], '1H', 7.17, 7.17), ('s', [], '3H', 2.37, 2.37)] | 10 | 6 | 10 |
10.1021_ol500614q | c1(-c2ccc(OC)cc2)ccccc1 | 2 | 2 | [0.15726694 0.15380859 0.28855306 0.19853517] | [0.14206539 0.21640625 0.85902577 0.30234377] | 1H NMR | 400 MHz | CDCl3 | 7.61-7.51 (m, 4H), 7.45-7.40 (m, 2H), 7.34-7.29 (m, 1H), 7.04-6.96 (m, 2H), 3.86 (s, 3H) | null | [('m', [], '4H', 7.61, 7.51), ('m', [], '2H', 7.45, 7.4), ('m', [], '1H', 7.34, 7.29), ('m', [], '2H', 7.04, 6.96), ('s', [], '3H', 3.86, 3.86)] | 12 | 6 | 12 |
10.1021_ol500614q | c1(-c2ccc(OC)cc2)ccccc1 | 2 | 2 | [0.15726694 0.15380859 0.28855306 0.19853517] | [0.14206539 0.21640625 0.85902577 0.30234377] | 13C NMR | 100 MHz | CDCl3 | 159.07, 140.74, 133.68, 128.67, 128.08, 126.66, 126.60, 114.14, 55.24 | null | [(159.07, None, None), (140.74, None, None), (133.68, None, None), (128.67, None, None), (128.08, None, None), (126.66, None, None), (126.6, None, None), (114.14, None, None), (55.24, None, None)] | 13 | 9 | 9 |
10.1021_ol500614q | c1(-c2ccc(C)cc2)ccccc1 | 2 | 2 | [0.14676406 0.34550784 0.2636778 0.38964847] | [0.14206539 0.40703128 0.86013137 0.49296878] | 1H NMR | 400 MHz | CDCl3 | 7.60-7.56 (m, 2H), 7.52-7.48 (m, 2H), 7.45-7.40 (m, 2H), 7.35-7.30 (m, 1H), 7.27-7.24 (m, 2H), 2.40 (s, 3H) | null | [('m', [], '2H', 7.6, 7.56), ('m', [], '2H', 7.52, 7.48), ('m', [], '2H', 7.45, 7.4), ('m', [], '1H', 7.35, 7.3), ('m', [], '2H', 7.27, 7.24), ('s', [], '3H', 2.4, 2.4)] | 12 | 6 | 12 |
10.1021_ol500614q | c1(-c2ccc(C(=O)OCC)cc2)ccccc1 | 2 | 2 | [0.14759323 0.52421878 0.28800028 0.57265626] | [0.14206539 0.6039063 0.85349793 0.69140632] | 1H NMR | 400 MHz | CDCl3 | 8.13-8.10 (m, 2H), 7.69-7.60 (m, 4H), 7.48-7.43 (m, 2H), 7.41-7.38 (m, 1H), 4.40 (q, J = 6.8 Hz, 2H), 1.42 (t, J = 6.8 Hz, 3H) | null | [('m', [], '2H', 8.13, 8.1), ('m', [], '4H', 7.69, 7.6), ('m', [], '2H', 7.48, 7.43), ('m', [], '1H', 7.41, 7.38), ('q', ['6.8Hz'], '2H', 4.4, 4.4), ('t', ['6.8Hz'], '3H', 1.42, 1.42)] | 14 | 7 | 14 |
10.1021_ol500614q | c1(-c2ccc(C(=O)OCC)cc2)ccccc1 | 2 | 2 | [0.14759323 0.52421878 0.28800028 0.57265626] | [0.14206539 0.6039063 0.85349793 0.69140632] | 13C NMR | 100 MHz | CDCl3 | 166.45, 145.45, 139.97, 130.00, 129.16, 128.85, 128.05, 127.21, 126.94, 60.92, 14.31 | null | [(166.45, None, None), (145.45, None, None), (139.97, None, None), (130.0, None, None), (129.16, None, None), (128.85, None, None), (128.05, None, None), (127.21, None, None), (126.94, None, None), (60.92, None, None), (14.31, None, None)] | 15 | 11 | 11 |
10.1021_ol500614q | c1(-c2ccc(CC(=O)OCC)cc2)ccccc1 | 2 | 2 | [0.14676406 0.72187504 0.30790049 0.76250003] | [0.14261818 0.76953132 0.85792021 0.85859379] | 1H NMR | 400 MHz | CDCl3 | 7.62-7.55 (m, 4H), 7.48-7.42 (m, 2H), 7.40-7.32 (m, 3H), 4.19 (q, J = 7.2 Hz, 2H), 3.67 (s, 2H), 1.29 (t, J = 7.2 Hz, 3H) | null | [('m', [], '4H', 7.62, 7.55), ('m', [], '2H', 7.48, 7.42), ('m', [], '3H', 7.4, 7.32), ('q', ['7.2Hz'], '2H', 4.19, 4.19), ('s', [], '2H', 3.67, 3.67), ('t', ['7.2Hz'], '3H', 1.29, 1.29)] | 16 | 8 | 16 |
10.1021_ol500614q | c1(-c2ccc(CC(=O)OCC)cc2)ccccc1 | 2 | 2 | [0.14676406 0.72187504 0.30790049 0.76250003] | [0.14261818 0.76953132 0.85792021 0.85859379] | 13C NMR | 100 MHz | CDCl3 | 171.61, 140.79, 139.99, 133.15, 129.65, 128.74, 127.29, 127.24, 127.05, 60.93, 41.03, 14.19 | null | [(171.61, None, None), (140.79, None, None), (139.99, None, None), (133.15, None, None), (129.65, None, None), (128.74, None, None), (127.29, None, None), (127.24, None, None), (127.05, None, None), (60.93, None, None), (41.03, None, None), (14.19, None, None)] | 16 | 12 | 12 |
10.1021_ol500614q | c1(-c2ccc(C(C)=O)cc2)ccccc1 | 3 | 3 | [0.1453821 0.12265625 0.26810008 0.18437501] | [0.14261818 0.19277345 0.85681465 0.28066408] | 1H NMR | 400 MHz | CDCl3 | 8.06-8.02 (m, 2H), 7.72-7.61 (m, 4H), 7.52-7.45 (m, 2H), 7.43-7.38 (m, 1H), 2.65 (s, 3H) | null | [('m', [], '2H', 8.06, 8.02), ('m', [], '4H', 7.72, 7.61), ('m', [], '2H', 7.52, 7.45), ('m', [], '1H', 7.43, 7.38), ('s', [], '3H', 2.65, 2.65)] | 12 | 6 | 12 |
10.1021_ol500614q | c1(-c2ccc(C(C)=O)cc2)ccccc1 | 3 | 3 | [0.1453821 0.12265625 0.26810008 0.18437501] | [0.14261818 0.19277345 0.85681465 0.28066408] | 13C NMR | 100 MHz | CDCl3 | 197.76, 145.74, 139.82, 135.78, 128.92, 128.88, 128.20, 127.24, 127.19, 26.66 | null | [(197.76, None, None), (145.74, None, None), (139.82, None, None), (135.78, None, None), (128.92, None, None), (128.88, None, None), (128.2, None, None), (127.24, None, None), (127.19, None, None), (26.66, None, None)] | 14 | 10 | 10 |
10.1021_ol500614q | Fc1ccc(-c2ccccc2)cc1 | 3 | 3 | [0.14704045 0.32148438 0.25206935 0.3667969 ] | [0.14206539 0.3824219 0.85792021 0.47070316] | 1H NMR | 400 MHz | CDCl3 | 7.58-7.52 (m, 4H), 7.46-7.41 (m, 2H), 7.38-7.32 (m, 1H), 7.16-7.10 (m, 2H) | null | [('m', [], '4H', 7.58, 7.52), ('m', [], '2H', 7.46, 7.41), ('m', [], '1H', 7.38, 7.32), ('m', [], '2H', 7.16, 7.1)] | 9 | 5 | 9 |
10.1021_ol500614q | Fc1ccc(-c2ccccc2)cc1 | 3 | 3 | [0.14704045 0.32148438 0.25206935 0.3667969 ] | [0.14206539 0.3824219 0.85792021 0.47070316] | 13C NMR | 100 MHz | CDCl3 | 162.43 (d, J = 243.5 Hz), 140.22, 137.32, 128.80, 128.66 (d, J = 7.7 Hz), 127.24, 127.00, 115.56 (d, J = 21.0 Hz) | null | [(162.43, 'd', 243.5), (140.22, None, None), (137.32, None, None), (128.8, None, None), (128.66, 'd', 7.7), (127.24, None, None), (127.0, None, None), (115.56, 'd', 21.0)] | 12 | 8 | 8 |
10.1021_ol500614q | c1(-c2ccc(C(F)(F)F)cc2)ccccc1 | 3 | 3 | [0.14704045 0.51015626 0.26865286 0.55703126] | [0.14206539 0.5730469 0.85681465 0.66132817] | 1H NMR | 400 MHz | CDCl3 | 7.70 (s br, 4H), 7.62-7.58 (m, 2H), 7.51-7.45 (m, 2H), 7.45-7.38 (m, 1H) | null | [('brs', [], '4H', 7.7, 7.7), ('m', [], '2H', 7.62, 7.58), ('m', [], '2H', 7.51, 7.45), ('m', [], '1H', 7.45, 7.38)] | 9 | 5 | 9 |
10.1021_ol500614q | c1(-c2ccc(C(F)(F)F)cc2)ccccc1 | 3 | 3 | [0.14704045 0.51015626 0.26865286 0.55703126] | [0.14206539 0.5730469 0.85681465 0.66132817] | 13C NMR | 100 MHz | CDCl3 | 144.7, 139.7, 129.3 (q, J = 32.5 Hz), 129.0, 128.2, 127.4, 127.3, 125.7 (q, J = 3.8 Hz), 124.3 (q, J = 270.2 Hz) | null | [(144.7, None, None), (139.7, None, None), (129.3, 'q', 32.5), (129.0, None, None), (128.2, None, None), (127.4, None, None), (127.3, None, None), (125.7, 'q', 3.8), (124.3, 'q', 270.2)] | 13 | 9 | 9 |
10.1021_ol500614q | O(C)c1cccc(-c2ccccc2)c1 | 3 | 3 | [0.14552029 0.69375001 0.22650311 0.75468753] | [0.14261818 0.76328131 0.85736746 0.85078129] | 1H NMR | 400 MHz | CDCl3 | 7.62-7.56 (m, 2H), 7.46-7.41 (m, 2H), 7.38-7.32 (m, 2H), 7.20-7.17 (m, 1H), 7.15-7.11 (m, 1H), 6.92-6.88 (m, 1H), 3.87 (s, 3H) | null | [('m', [], '2H', 7.62, 7.56), ('m', [], '2H', 7.46, 7.41), ('m', [], '2H', 7.38, 7.32), ('m', [], '1H', 7.2, 7.17), ('m', [], '1H', 7.15, 7.11), ('m', [], '1H', 6.92, 6.88), ('s', [], '3H', 3.87, 3.87)] | 12 | 8 | 12 |
10.1021_ol500614q | O(C)c1cccc(-c2ccccc2)c1 | 3 | 3 | [0.14552029 0.69375001 0.22650311 0.75468753] | [0.14261818 0.76328131 0.85736746 0.85078129] | 13C NMR | 100 MHz | CDCl3 | 159.89, 142.73, 141.06, 129.72, 128.71, 127.38, 127.17, 119.65, 112.86, 112.63, 55.26 | null | [(159.89, None, None), (142.73, None, None), (141.06, None, None), (129.72, None, None), (128.71, None, None), (127.38, None, None), (127.17, None, None), (119.65, None, None), (112.86, None, None), (112.63, None, None), (55.26, None, None)] | 13 | 11 | 11 |
10.1021_ol500614q | c1(-c2cccc(C(=O)OCC)c2)ccccc1 | 4 | 4 | [0.14593488 0.12089845 0.2260885 0.18496095] | [0.14151261 0.19248047 0.85736746 0.3042969 ] | 1H NMR | 400 MHz | CDCl3 | 8.34-8.28 (m, 1H), 8.09-8.03 (m, 1H), 7.82-7.76 (m, 1H), 7.68-7.60 (m, 2H), 7.54-7.44 (m, 3H), 7.42-7.37 (m, 1H), 4.43 (q, J = 7.2 Hz, 2H), 1.43 (t, J = 7.2 Hz, 3H) | null | [('m', [], '1H', 8.34, 8.28), ('m', [], '1H', 8.09, 8.03), ('m', [], '1H', 7.82, 7.76), ('m', [], '2H', 7.68, 7.6), ('m', [], '3H', 7.54, 7.44), ('m', [], '1H', 7.42, 7.37), ('q', ['7.2Hz'], '2H', 4.43, 4.43), ('t', ['7.2Hz'], '3H', 1.43, 1.43)] | 14 | 9 | 14 |
10.1021_ol500614q | c1(-c2cccc(C(=O)OCC)c2)ccccc1 | 4 | 4 | [0.14593488 0.12089845 0.2260885 0.18496095] | [0.14151261 0.19248047 0.85736746 0.3042969 ] | 13C NMR | 100 MHz | CDCl3 | 166.5, 141.35, 140.11, 131.37, 130.96, 128.81, 128.74, 128.25, 128.16, 127.64, 127.11, 61.01, 14.31 | null | [(166.5, None, None), (141.35, None, None), (140.11, None, None), (131.37, None, None), (130.96, None, None), (128.81, None, None), (128.74, None, None), (128.25, None, None), (128.16, None, None), (127.64, None, None), (127.11, None, None), (61.01, None, None), (14.31, None, None)] | 15 | 13 | 13 |
10.1021_ol500614q | c1(-c2ccccc2OC)ccccc1 | 4 | 4 | [0.14565849 0.34492188 0.24184286 0.38945315] | [0.14151261 0.40625004 0.86123693 0.49375002] | 1H NMR | 400 MHz | CDCl3 | 7.55-7.51 (m, 2H), 7.44-7.38 (m, 2H), 7.36-7.30 (m, 3H), 7.06-6.97 (m, 2H), 3.82 (m, 3H) | null | [('m', [], '2H', 7.55, 7.51), ('m', [], '2H', 7.44, 7.38), ('m', [], '3H', 7.36, 7.3), ('m', [], '2H', 7.06, 6.97), ('m', [], '3H', 3.82, 3.82)] | 12 | 8 | 12 |
10.1021_ol500614q | c1(-c2ccccc2OC)ccccc1 | 4 | 4 | [0.14565849 0.34492188 0.24184286 0.38945315] | [0.14151261 0.40625004 0.86123693 0.49375002] | 13C NMR | 100 MHz | CDCl3 | 156.39, 138.48, 130.85, 130.64 129.51, 128.57, 127.94, 126.88, 120.77, 111.14, 55.50 | null | [(156.39, None, None), (130.64, None, None), (138.48, None, None), (130.85, None, None), (129.51, None, None), (128.57, None, None), (127.94, None, None), (126.88, None, None), (120.77, None, None), (111.14, None, None), (55.5, None, None)] | 13 | 11 | 11 |
10.1021_ol500614q | c1(-c2ccccc2C)ccccc1 | 4 | 4 | [0.1453821 0.53515629 0.22829964 0.58046876] | [0.14261818 0.59609376 0.85681465 0.66015625] | 1H NMR | 400 MHz | CDCl3 | 7.44-7.38 (m, 2H), 7.37-7.30 (m, 3H), 7.29-7.21 (m, 4H), 2.28 (s, 3H) | null | [('m', [], '2H', 7.44, 7.38), ('m', [], '3H', 7.37, 7.3), ('m', [], '4H', 7.29, 7.21), ('s', [], '3H', 2.28, 2.28)] | 12 | 8 | 12 |
10.1021_ol500614q | c1(-c2ccccc2C)ccccc1 | 4 | 4 | [0.1453821 0.53515629 0.22829964 0.58046876] | [0.14261818 0.59609376 0.85681465 0.66015625] | 13C NMR | 100 MHz | CDCl3 | 141.92, 135.33, 130.27, 129.78, 129.16, 128.04, 127.22, 126.73, 125.73, 20.46 | null | [(141.92, None, None), (135.33, None, None), (130.27, None, None), (129.78, None, None), (129.16, None, None), (128.04, None, None), (127.22, None, None), (126.73, None, None), (125.73, None, None), (20.46, None, None)] | 13 | 11 | 10 |
10.1021_ol500614q | c1(-c2ccccc2C(=O)OCC)ccccc1 | 4 | 4 | [0.14565849 0.70078131 0.25345131 0.74765631] | [0.14261818 0.76328131 0.83580886 0.85078129] | 1H NMR | 400 MHz | CDCl3 | 7.84-7.80 (m, 1H), 7.55-7.49 (m, 1H), 7.43-7.29 (m, 7H), 4.08 (q, J = 7.2 Hz, 2H), 0.98 (t, J = 7.2 Hz, 3H) | null | [('m', [], '1H', 7.84, 7.8), ('m', [], '1H', 7.55, 7.49), ('m', [], '7H', 7.43, 7.29), ('q', ['7.2Hz'], '2H', 4.08, 4.08), ('t', ['7.2Hz'], '3H', 0.98, 0.98)] | 14 | 9 | 14 |
10.1021_ol500614q | c1(-c2ccccc2C(=O)OCC)ccccc1 | 4 | 4 | [0.14565849 0.70078131 0.25345131 0.74765631] | [0.14261818 0.76328131 0.83580886 0.85078129] | 13C NMR | 100 MHz | CDCl3 | 168.84, 142.38, 141.50, 131.31, 131.08, 130.57, 129.68, 128.36, 127.97, 127.14, 60.89, 13.63 | null | [(168.84, None, None), (142.38, None, None), (141.5, None, None), (131.31, None, None), (131.08, None, None), (130.57, None, None), (129.68, None, None), (128.36, None, None), (127.97, None, None), (127.14, None, None), (60.89, None, None), (13.63, None, None)] | 15 | 13 | 12 |
10.1021_ol500614q | c1(-c2cccc3ccccc23)ccccc1 | 5 | 5 | [0.1453821 0.12529298 0.2329983 0.18212892] | [0.14317096 0.19257813 0.85626185 0.25703126] | 1H NMR | 400 MHz | CDCl3 | 7.93-7.85 (m, 3H), 7.55-7.41 (m, 9H) | null | [('m', [], '3H', 7.93, 7.85), ('m', [], '9H', 7.55, 7.41)] | 12 | 10 | 12 |
10.1021_ol500614q | c1(-c2cccc3ccccc23)ccccc1 | 5 | 5 | [0.1453821 0.12529298 0.2329983 0.18212892] | [0.14317096 0.19257813 0.85626185 0.25703126] | 13C NMR | 100 MHz | CDCl3 | 140.72, 140.22, 133.75, 131.57, 130.04, 128.73, 128.23, 127.60, 127.21, 127.14, 126.90, 126.00, 125.74, 125.36 | null | [(140.72, None, None), (140.22, None, None), (133.75, None, None), (131.57, None, None), (130.04, None, None), (128.73, None, None), (128.23, None, None), (127.6, None, None), (127.21, None, None), (127.14, None, None), (126.9, None, None), (126.0, None, None), (125.74, None, None), (125.36, None, None)] | 16 | 14 | 14 |
10.1021_ol500614q | c1(-c2ccc3ccccc3c2)ccccc1 | 5 | 5 | [0.14593488 0.28828126 0.26865286 0.32890628] | [0.14261818 0.3355469 0.85792021 0.42382816] | 1H NMR | 400 MHz | CDCl3 | 8.05-8.04 (m, 1H), 7.94-7.84 (m, 3H), 7.77-7.71 (m, 3H), 7.52-7.46 (m, 4H), 7.41-7.36 (m, 1H) | null | [('m', [], '1H', 8.05, 8.04), ('m', [], '3H', 7.94, 7.84), ('m', [], '3H', 7.77, 7.71), ('m', [], '4H', 7.52, 7.46), ('m', [], '1H', 7.41, 7.36)] | 12 | 10 | 12 |
10.1021_ol500614q | c1(-c2ccc3ccccc3c2)ccccc1 | 5 | 5 | [0.14593488 0.28828126 0.26865286 0.32890628] | [0.14261818 0.3355469 0.85792021 0.42382816] | 13C NMR | 100 MHz | CDCl3 | 141.09, 138.52, 133.63, 132.57, 128.83, 128.39, 128.17, 127.62, 127.41, 127.32, 126.26, 125.90, 125.78, 125.57 | null | [(141.09, None, None), (138.52, None, None), (133.63, None, None), (132.57, None, None), (128.83, None, None), (128.39, None, None), (128.17, None, None), (127.62, None, None), (127.41, None, None), (127.32, None, None), (126.26, None, None), (125.9, None, None), (125.78, None, None), (125.57, None, None)] | 16 | 14 | 14 |
10.1021_ol500614q | Clc1ccc(-c2ccccc2)cc1 | 5 | 5 | [0.14621127 0.46328126 0.2603611 0.50859378] | [0.14151261 0.52500002 0.85681465 0.58906254] | 1H NMR | 400 MHz | CDCl3 | 7.57-7.50 (m, 4H), 7.47-7.34 (m, 5H) | null | [('m', [], '4H', 7.57, 7.5), ('m', [], '5H', 7.47, 7.34)] | 9 | 5 | 9 |
10.1021_ol500614q | Clc1ccc(-c2ccccc2)cc1 | 5 | 5 | [0.14621127 0.46328126 0.2603611 0.50859378] | [0.14151261 0.52500002 0.85681465 0.58906254] | 13C NMR | 100 MHz | CDCl3 | 139.96, 139.63, 133.36, 128.87, 128.86, 128.37, 127.56, 126.96 | null | [(139.96, None, None), (139.63, None, None), (133.36, None, None), (128.87, None, None), (128.86, None, None), (128.37, None, None), (127.56, None, None), (126.96, None, None)] | 12 | 8 | 8 |
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