Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_ol201503j | C(F)(F)(F)c1cccc(C2=C(c3ccc(CC)cc3)C2(C(=O)OC)c2ccccc2)c1 | 10 | 10 | [0.1185432 0.40351563 0.3485524 0.49335942] | [0.11424633 0.51875005 0.8826287 0.74296878] | 13C NMR | 100 MHz | not_known | 174.3 (C), 147.1 (C), 139.9 (C),132.9 (CH), 130.5 (CH), 129.8 (CH), 129.0 (CH), 128.5 (CH), 128.3 (CH), 128.0 (CH), 126.9 (CH), 126.4 (C), 125.9 (C), 125.8 (C), 123.6 (C), 113.6 (C), 109.3 (C), 52.4 (CH3), 35.7 (C), 29.2 (CH2), 15.6 (CH3) | null | [(174.3, None, None), (147.1, None, None), (139.9, None, None), (132.9, None, None), (130.5, None, None), (129.8, None, None), (129.0, None, None), (128.5, None, None), (128.3, None, None), (128.0, None, None), (126.9, None, None), (126.4, None, None), (125.9, None, None), (125.8, None, None), (123.6, None, None), (113... | 26 | 22 | 21 |
10.1021_ol201503j | C1(C(=O)OC)(c2ccccc2)C(c2ccccc2)=C1c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 | 11 | 11 | [0.1185432 0.09316407 0.34501381 0.22207033] | [0.11525736 0.24765627 0.88313423 0.44531254] | 1H NMR | 400 MHz | not_known | 7.91 (d, 2H, J = 8.0 Hz), 7.73 (m, 4H), 7.36-7.49 (m, 5H), 7.17-7.27 (m, 3H), 3.69 (s, 3H), 1.35 (s, 12H) | null | [('d', ['8.0Hz'], '2H', 7.91, 7.91), ('m', [], '4H', 7.73, 7.73), ('m', [], '5H', 7.49, 7.36), ('m', [], '3H', 7.27, 7.17), ('s', [], '3H', 3.69, 3.69), ('s', [], '12H', 1.35, 1.35)] | 29 | 10 | 29 |
10.1021_ol201503j | C1(C(=O)OC)(c2ccccc2)C(c2ccccc2)=C1c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 | 11 | 11 | [0.1185432 0.09316407 0.34501381 0.22207033] | [0.11525736 0.24765627 0.88313423 0.44531254] | 13C NMR | 100 MHz | not_known | 174.6 (C), 140.1 (C), 135.5 (CH), 130.3 (CH), 129.9 (C), 129.8 (CH), 129.3 (CH), 128.7 (CH), 128.4 (CH), 128.3 (CH), 126.7 (C), 113.0 (C), 111.1 (C), 84.3 (C), 52.3 (CH3), 35.6 (C), 25.1 (CH3) | null | [(174.6, None, None), (140.1, None, None), (135.5, None, None), (130.3, None, None), (129.9, None, None), (129.8, None, None), (129.3, None, None), (128.7, None, None), (128.4, None, None), (128.3, None, None), (126.7, None, None), (113.0, None, None), (111.1, None, None), (84.3, None, None), (52.3, None, None), (35.6,... | 29 | 19 | 17 |
10.1021_ol201503j | C1(C(=O)OC)(c2ccccc2)C(c2ccc(C)cc2)=C1c1cccc2ccccc12 | 11 | 11 | [0.11829045 0.50625002 0.28561583 0.62343755] | [0.11424633 0.64921878 0.8826287 0.89843758] | 1H NMR | 400 MHz | not_known | 8.44 (d, 1H, J = 8.8 Hz), 7.90 (t, 2H, J = 8.4 Hz), 7.81 (dd, 1H, J = 7.2 Hz, 0.8 Hz), 7.70 (d, 2H, J = 8.0 Hz), 7.49-7.62 (m, 5H), 7.30 (d, 2H, J = 7.6 Hz), 7.15-7.27 (m, 3H), 3.71 (s, 3H), 2.41 (s, 3H) | null | [('d', ['8.8Hz'], '1H', 8.44, 8.44), ('t', ['8.4Hz'], '2H', 7.9, 7.9), ('dd', ['7.2Hz', '0.8Hz'], '1H', 7.81, 7.81), ('d', ['8.0Hz'], '2H', 7.7, 7.7), ('m', [], '5H', 7.62, 7.49), ('d', ['7.6Hz'], '2H', 7.3, 7.3), ('m', [], '3H', 7.27, 7.15), ('s', [], '3H', 3.71, 3.71), ('s', [], '3H', 2.41, 2.41)] | 22 | 14 | 22 |
10.1021_ol201503j | C1(C(=O)OC)(c2ccccc2)C(c2ccc(C)cc2)=C1c1cccc2ccccc12 | 11 | 11 | [0.11829045 0.50625002 0.28561583 0.62343755] | [0.11424633 0.64921878 0.8826287 0.89843758] | 13C NMR | 100 MHz | not_known | 174.9 (C), 140.4 (C), 140.1 (C), 133.9 (C), 131.9 (C), 130.4 (CH), 130.2 (CH), 130.1 (CH), 129.2 (CH), 128.9 (CH), 128.4 (CH), 128.3 (CH), 127.2 (CH), 126.7 (CH), 126.5 (CH), 125.9 (CH), 125.7 (CH), 124.6 (C), 124.3 (C), 112.2 (C), 108.1 (C), 52.3 (CH3), 35.5 (C), 21.8 (CH3) | null | [(174.9, None, None), (140.4, None, None), (140.1, None, None), (133.9, None, None), (131.9, None, None), (130.4, None, None), (130.2, None, None), (130.1, None, None), (129.2, None, None), (128.9, None, None), (128.4, None, None), (128.3, None, None), (127.2, None, None), (126.7, None, None), (126.5, None, None), (125... | 28 | 24 | 24 |
10.1021_ol201503j | CC#CC1=C(C)C1(C(=O)OC)c1ccc(Br)cc1 | 12 | 12 | [0.11879597 0.13164064 0.28763787 0.21777346] | [0.11424633 0.24218752 0.8826287 0.41484378] | 1H NMR | 400 MHz | not_known | 7.41 (d, 2H, J = 8 Hz), 7.21 (d, 2H, J = 8.4 Hz), 3.69 (s, 3H), 2.19 (s, 3H), 2.09 (s, 3H) | null | [('d', ['8Hz'], '2H', 7.41, 7.41), ('d', ['8.4Hz'], '2H', 7.21, 7.21), ('s', [], '3H', 3.69, 3.69), ('s', [], '3H', 2.19, 2.19), ('s', [], '3H', 2.09, 2.09)] | 13 | 5 | 13 |
10.1021_ol201503j | CC#CC1=C(C)C1(C(=O)OC)c1ccc(Br)cc1 | 12 | 12 | [0.11879597 0.13164064 0.28763787 0.21777346] | [0.11424633 0.24218752 0.8826287 0.41484378] | 13C NMR | 100 MHz | not_known | 173.9 (C), 139.7 (C), 131.4 (CH), 130.2 (CH), 120.7 (C), 114.0 (C), 98.3 (C), 95.3 (C), 66.3 (C), 52.5 (CH3), 36.4 (C), 10.3 (CH2), 5.3 (CH3) | null | [(173.9, None, None), (139.7, None, None), (131.4, None, None), (130.2, None, None), (120.7, None, None), (114.0, None, None), (98.3, None, None), (95.3, None, None), (66.3, None, None), (52.5, None, None), (36.4, None, None), (10.3, None, None), (5.3, None, None)] | 15 | 13 | 13 |
10.1021_ol201503j | C1(C(=O)OC)(c2ccccc2)C(CC)=C1C1=CCCCC1 | 13 | 13 | [0.11829045 0.50625002 0.26008733 0.59531252] | [0.11525736 0.62109379 0.8826287 0.84453128] | 1H NMR | 400 MHz | not_known | 7.16-7.33 (m, 5H), 6.09 (t, 1H, J = 4.0 Hz), 3.68 (s, 3H), 2.61 (q, 2H, J = 7.6 Hz), 2.26-2.42 (m, 2H), 2.17 (m, 2H), 1.60-1.75 (m, 4H), 1.22 (t, 3H, J = 8.0 Hz) | null | [('m', [], '5H', 7.33, 7.16), ('t', ['4.0Hz'], '1H', 6.09, 6.09), ('s', [], '3H', 3.68, 3.68), ('q', ['7.6Hz'], '2H', 2.61, 2.61), ('m', [], '2H', 2.42, 2.26), ('m', [], '2H', 2.17, 2.17), ('m', [], '4H', 1.75, 1.6), ('t', ['8.0Hz'], '3H', 1.22, 1.22)] | 22 | 11 | 22 |
10.1021_ol201503j | C1(C(=O)OC)(c2ccccc2)C(CC)=C1C1=CCCCC1 | 13 | 13 | [0.11829045 0.50625002 0.26008733 0.59531252] | [0.11525736 0.62109379 0.8826287 0.84453128] | 13C NMR | 100 MHz | not_known | 175.9 (C), 142.1 (C), 132.9 (CH), 128.6 (CH), 128.1 (CH), 126.1 (CH), 124.7 (C), 113.9 (C), 109.6 (C), 52.0 (CH3), 35.6 (C), 27.9 (CH2), 27.8 (CH2), 25.8 (CH2), 22.6 (CH2), 22.0 (CH2), 18.5 (CH2), 12.6 (CH3) | null | [(175.9, None, None), (142.1, None, None), (132.9, None, None), (128.6, None, None), (128.1, None, None), (126.1, None, None), (124.7, None, None), (113.9, None, None), (109.6, None, None), (52.0, None, None), (35.6, None, None), (27.9, None, None), (27.8, None, None), (25.8, None, None), (22.6, None, None), (22.0, Non... | 19 | 17 | 18 |
10.1021_ol201503j | C1(C(=O)OC)(c2ccccc2)C(CC=C)=C1c1ccccc1 | 14 | 14 | [0.11904872 0.09296876 0.26539525 0.18281251] | [0.11525736 0.20820313 0.88465084 0.40625004] | 1H NMR | 400 MHz | not_known | 7.56 (m, 2H), 7.17-7.42 (m, 8H), 6.05 (ddt, 1H, J = 17.2 Hz, 10.4 Hz, 6.4 Hz), 5.28 (ddq, 1H, J = 17.2 Hz, 3.2 Hz, 1.6 Hz), 5.23 (ddq, 1H, J = 8.8 Hz, 1.6 Hz, 1.2 Hz), 3.69 (s, 3H), 3.49 (m, 2H) | null | [('m', [], '2H', 7.56, 7.56), ('m', [], '8H', 7.42, 7.17), ('ddt', ['17.2Hz', '10.4Hz', '6.4Hz'], '1H', 6.05, 6.05), ('ddq', ['17.2Hz', '3.2Hz', '1.6Hz'], '1H', 5.28, 5.28), ('ddq', ['8.8Hz', '1.6Hz', '1.2Hz'], '1H', 5.23, 5.23), ('s', [], '3H', 3.69, 3.69), ('m', [], '2H', 3.49, 3.49)] | 18 | 10 | 18 |
10.1021_ol201503j | C(=O)(OC)C1(c2ccc(Br)cc2)C(C)=C1c1ccccc1 | 14 | 14 | [0.1185432 0.4679688 0.28283549 0.5617188 ] | [0.11475184 0.58789066 0.88313423 0.76054691] | 1H NMR | 400 MHz | not_known | 7.56 (dd, 2H, J = 8.4 Hz, 1.2 Hz), 7.30-7.44 (m, 7H), 3.72 (s, 3H), 2.40 (s, 3H) | null | [('dd', ['8.4Hz', '1.2Hz'], '2H', 7.56, 7.56), ('m', [], '7H', 7.44, 7.3), ('s', [], '3H', 3.72, 3.72), ('s', [], '3H', 2.4, 2.4)] | 15 | 7 | 15 |
10.1021_ol201503j | C(=O)(OC)C1(c2ccc(Br)cc2)C(C)=C1c1ccccc1 | 14 | 14 | [0.1185432 0.4679688 0.28283549 0.5617188 ] | [0.11475184 0.58789066 0.88313423 0.76054691] | 13C NMR | 100 MHz | not_known | 174.9 (C), 140.5 (C), 131.4 (CH), 130.3 (CH), 129.5 (CH), 129.3 (CH), 129.2 (CH), 126.5 (C), 120.4 (CH), 111.1 (C), 108.3 (C), 52.3 (CH3), 35.0 (C), 9.84 (CH3) | null | [(174.9, None, None), (140.5, None, None), (131.4, None, None), (130.3, None, None), (129.5, None, None), (129.3, None, None), (129.2, None, None), (126.5, None, None), (120.4, None, None), (111.1, None, None), (108.3, None, None), (52.3, None, None), (35.0, None, None), (9.84, None, None)] | 18 | 14 | 14 |
10.1021_ol201503j | C1(C(=O)OC)(c2ccc(Cl)c(Cl)c2)C(C)=C1c1ccccc1 | 15 | 15 | [0.11904872 0.09277345 0.28207722 0.2044922 ] | [0.11475184 0.23046877 0.8841453 0.42851566] | 1H NMR | 400 MHz | not_known | 7.50-7.54 (m, 3H), 7.35-7.46 (m, 3H), 7.33 (s, 1H), 7.23 (dd, 1H, J = 8.4 Hz, 2.0 Hz), 3.72 (s, 3H), 2.40 (s, 3H) | null | [('m', [], '3H', 7.54, 7.5), ('m', [], '3H', 7.46, 7.35), ('s', [], '1H', 7.33, 7.33), ('dd', ['8.4Hz', '2.0Hz'], '1H', 7.23, 7.23), ('s', [], '3H', 3.72, 3.72), ('s', [], '3H', 2.4, 2.4)] | 14 | 8 | 14 |
10.1021_ol201503j | O(c1ccc(C2(C(=O)OC)C(C)=C2c2ccccc2)cc1)S(=O)(=O)C(F)(F)F | 15 | 15 | [0.11980699 0.45234376 0.28965994 0.54765628] | [0.11525736 0.57304691 0.8826287 0.74492191] | 1H NMR | 400 MHz | not_known | 7.54 (m, 2H), 7.37-7.49 (m, 5H), 7.19 (m, 2H), 3.72 (s, 3H), 2.40 (s, 3H) | null | [('m', [], '2H', 7.54, 7.54), ('m', [], '5H', 7.49, 7.37), ('m', [], '2H', 7.19, 7.19), ('s', [], '3H', 3.72, 3.72), ('s', [], '3H', 2.4, 2.4)] | 15 | 7 | 15 |
10.1021_ol201503j | O(c1ccc(C2(C(=O)OC)C(C)=C2c2ccccc2)cc1)S(=O)(=O)C(F)(F)F | 15 | 15 | [0.11980699 0.45234376 0.28965994 0.54765628] | [0.11525736 0.57304691 0.8826287 0.74492191] | 13C NMR | 100 MHz | not_known | 174.7 (C), 148.1 (C), 141.9 (C), 130.2 (CH), 129.5 (CH), 129.4 (CH), 129.2 (CH), 126.1 (C), 121.0 (CH), 110.9 (C), 107.9 (C), 52.3 (CH3), 34.8 (C), 9.68 (CH3) | null | [(174.7, None, None), (148.1, None, None), (141.9, None, None), (130.2, None, None), (129.5, None, None), (129.4, None, None), (129.2, None, None), (126.1, None, None), (121.0, None, None), (110.9, None, None), (107.9, None, None), (52.3, None, None), (34.8, None, None), (9.68, None, None)] | 19 | 15 | 14 |
10.1021_ol201503j | C1(C(=O)OC)(c2ccc3ccccc3c2)C(C)=C1c1ccccc1 | 17 | 17 | [0.1185432 0.0932129 0.26893384 0.21035158] | [0.11424633 0.23554688 0.88465084 0.43437503] | 1H NMR | 400 MHz | not_known | 7.87 (d, 1H, J = 1.2 Hz), 7.78 (m, 3H), 7.63 (m, 2H), 7.55 (dd, 1H, J = 8.4 Hz, 2.0 Hz), 7.36-7.46 (m, 4H, J = 8 Hz), 7.37 (m, 1H), 3.76 (s, 3H), 2.46 (s, 3H) | null | [('d', ['1.2Hz'], '1H', 7.87, 7.87), ('m', [], '3H', 7.78, 7.78), ('m', [], '2H', 7.63, 7.63), ('dd', ['8.4Hz', '2.0Hz'], '1H', 7.55, 7.55), ('m', ['8Hz'], '4H', 7.46, 7.36), ('m', [], '1H', 7.37, 7.37), ('s', [], '3H', 3.76, 3.76), ('s', [], '3H', 2.46, 2.46)] | 18 | 12 | 18 |
10.1021_ol201503j | C1(C(=O)OC)(c2ccc3ccccc3c2)C(C)=C1c1ccccc1 | 17 | 17 | [0.1185432 0.0932129 0.26893384 0.21035158] | [0.11424633 0.23554688 0.88465084 0.43437503] | 13C NMR | 100 MHz | not_known | 175.4 (C), 139.1, 133.3, 132.4, 129.6, 129.3, 129.1, 128.0, 127.8, 127.0, 126.9, 126.8, 126.1, 125.7, 111.6 (C), 108.8 (C), 68.2 (C), 52.3 (CH3), 35.8 (C), 25.9, 9.98 (CH3) | null | [(175.4, None, None), (139.1, None, None), (133.3, None, None), (132.4, None, None), (129.6, None, None), (129.3, None, None), (129.1, None, None), (128.0, None, None), (127.8, None, None), (127.0, None, None), (126.9, None, None), (126.8, None, None), (126.1, None, None), (125.7, None, None), (111.6, None, None), (108... | 22 | 20 | 21 |
10.1021_ol201503j | C(=O)(OC)C1(c2ccc(C(C)(C)C)cc2)C(C)=C1c1ccccc1 | 17 | 17 | [0.11778494 0.45703129 0.29016545 0.56484377] | [0.11525736 0.59140627 0.88363977 0.78906258] | 1H NMR | 400 MHz | not_known | 7.60 (dd, 2H, J = 8.4 Hz, 1.6 Hz), 7.32-7.45 (m, 7H), 3.74 (s, 3H), 2.43 (s, 3H), 1.34 (s, 9H) | null | [('dd', ['8.4Hz', '1.6Hz'], '2H', 7.6, 7.6), ('m', [], '7H', 7.45, 7.32), ('s', [], '3H', 3.74, 3.74), ('s', [], '3H', 2.43, 2.43), ('s', [], '9H', 1.34, 1.34)] | 24 | 8 | 24 |
10.1021_ol201503j | C(=O)(OC)C1(c2ccc(C(C)(C)C)cc2)C(C)=C1c1ccccc1 | 17 | 17 | [0.11778494 0.45703129 0.29016545 0.56484377] | [0.11525736 0.59140627 0.88363977 0.78906258] | 13C NMR | 100 MHz | not_known | 175.6 (C), 149.2 (C), 138.3 (C), 129.5 (CH), 129.1 (CH), 128.9 (CH), 128.1 (CH), 127.0 (C), 125.3 (CH), 111.7 (C), 108.9 (C), 52.2 (CH3), 35.2 (C), 34.6 (C), 31.6 (CH3), 9.97 (CH3) | null | [(175.6, None, None), (149.2, None, None), (138.3, None, None), (129.5, None, None), (129.1, None, None), (128.9, None, None), (128.1, None, None), (127.0, None, None), (125.3, None, None), (111.7, None, None), (108.9, None, None), (52.2, None, None), (35.2, None, None), (34.6, None, None), (31.6, None, None), (9.97, N... | 22 | 16 | 16 |
10.1021_ol201503j | CC1=C(c2ccccc2)C1(c1ccccc1)C(F)(F)F | 18 | 18 | [0.11829045 0.45703129 0.23556987 0.54765628] | [0.11525736 0.57265627 0.88363977 0.74453127] | 1H NMR | 400 MHz | not_known | 7.57 (d, 2H, J = 7.2 Hz), 7.21-7.43 (m, 8H), 2.37 (s, 3H) | null | [('d', ['7.2Hz'], '2H', 7.57, 7.57), ('m', [], '8H', 7.43, 7.21), ('s', [], '3H', 2.37, 2.37)] | 13 | 7 | 13 |
10.1021_ol201503j | CC1=C(c2ccccc2)C1(c1ccccc1)C(F)(F)F | 18 | 18 | [0.11829045 0.45703129 0.23556987 0.54765628] | [0.11525736 0.57265627 0.88363977 0.74453127] | 13C NMR | 100 MHz | not_known | 138.6 (C), 129.6 (CH), 129.4 (CH), 129.1 (CH), 128.6 (CH), 127.9 (CH), 127.1 (CH), 126.5 (C), 125.9 (C), 109.7 (C), 108.9 (C), 33.6 (C), 9.5 (CH3) | null | [(138.6, None, None), (129.6, None, None), (129.4, None, None), (129.1, None, None), (128.6, None, None), (127.9, None, None), (127.1, None, None), (126.5, None, None), (125.9, None, None), (109.7, None, None), (108.9, None, None), (33.6, None, None), (9.5, None, None)] | 17 | 13 | 13 |
10.1021_ol201503j | CC1=C(c2ccccc2)C1(C#N)c1ccccc1 | 19 | 19 | [0.1185432 0.09331055 0.23000922 0.18203127] | [0.11475184 0.20820313 0.8841453 0.38085941] | 1H NMR | 400 MHz | not_known | 7.49 (dd, 2H, J = 8.0 Hz, 1.6 Hz), 7.19-7.40 (m, 8H), 2.35 (s, 3H) | null | [('dd', ['8.0Hz', '1.6Hz'], '2H', 7.49, 7.49), ('m', [], '8H', 7.4, 7.19), ('s', [], '3H', 2.35, 2.35)] | 13 | 7 | 13 |
10.1021_ol201503j | CC1=C(c2ccccc2)C1(C#N)c1ccccc1 | 19 | 19 | [0.1185432 0.09331055 0.23000922 0.18203127] | [0.11475184 0.20820313 0.8841453 0.38085941] | 13C NMR | 100 MHz | not_known | 138.1 (C), 130.2 (CH), 129.8 (CH), 129.4 (CH), 128.9 (CH), 127.2 (CH), 125.5 (C), 124.5 (C), 122.2 (C), 107.8 (C), 106.6 (C), 22.2 (C), 8.9 (CH3) | null | [(138.1, None, None), (130.2, None, None), (129.8, None, None), (129.4, None, None), (128.9, None, None), (127.2, None, None), (125.5, None, None), (124.5, None, None), (122.2, None, None), (107.8, None, None), (106.6, None, None), (22.2, None, None), (8.9, None, None)] | 17 | 13 | 13 |
10.1039_c8cc09876j | NN1C(=O)c2cccc3cccc(c23)C1=O | 3 | 3 | [0.42141977 0.55859379 0.52304659 0.65078126] | [0.14802163 0.33320313 0.84836274 0.4871094 ] | 1H NMR | 400 MHz | DMSO-d6 | 8.47 (m, 4H), 7.86 (t, J = 8.0 Hz, 2H), 5.78 (s, 2H) | null | [('m', [], '4H', 8.47, 8.47), ('t', ['8.0Hz'], '2H', 7.86, 7.86), ('s', [], '2H', 5.78, 5.78)] | 8 | 4 | 8 |
10.1021_acs.orglett.0c03029 | c1ccc(N2c3ccccc3Sc3ccccc32)cc1 | 2 | 2 | [0.65514708 0.13691407 0.76029415 0.18769532] | [0.08593751 0.46953128 0.91144307 0.57890628] | 1H NMR | 500 MHz | CDCl3 | 7.60 (t, J = 7.6 Hz, 2H), 7.48 (t, J = 7.6 Hz, 1H), 7.39 (d, J = 7.6 Hz, 2H), 7.02 (dd, J = 7.4, 1.6 Hz, 2H), 6.84 (td, J = 7.6, 1.6 Hz, 2H), 6.80 (td, J = 7.3, 1.1 Hz, 2H), 6.20 (dd, J = 8.0, 1.1 Hz, 2H) | null | [('t', ['7.6Hz'], '2H', 7.6, 7.6), ('t', ['7.6Hz'], '1H', 7.48, 7.48), ('d', ['7.6Hz'], '2H', 7.39, 7.39), ('dd', ['7.4Hz', '1.6Hz'], '2H', 7.02, 7.02), ('td', ['7.6Hz', '1.6Hz'], '2H', 6.84, 6.84), ('td', ['7.3Hz', '1.1Hz'], '2H', 6.8, 6.8), ('dd', ['8.0Hz', '1.1Hz'], '2H', 6.2, 6.2)] | 13 | 7 | 13 |
10.1021_acs.orglett.0c03029 | c1ccc(N2c3ccccc3Sc3ccccc32)cc1 | 2 | 2 | [0.65514708 0.13691407 0.76029415 0.18769532] | [0.08593751 0.46953128 0.91144307 0.57890628] | 13C NMR | 126 MHz | CDCl3 | 144.4 (2C), 141.1, 131.0 (2C), 130.9 (2C), 128.3, 127.0 (2C), 126.8 (2C), 122.6 (2C), 120.3 (2C), 116.2 (2C) | null | [(144.4, None, None), (141.1, None, None), (131.0, None, None), (130.9, None, None), (128.3, None, None), (127.0, None, None), (126.8, None, None), (122.6, None, None), (120.3, None, None), (116.2, None, None)] | 18 | 10 | 10 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(C)=O)cc1 | 4 | 4 | [0.098449 0.13476563 0.21724496 0.19433596] | [0.08770681 0.20546877 0.37458642 0.21953126] | 1H NMR | 500 MHz | CDCl3 | 7.92 (d, J = 5 Hz, 2H), 6.92 (d, J = 10 Hz, 2H), 3.85 (s, 3H), 2.54 (s, 3H) | null | [('d', ['5Hz'], '2H', 7.92, 7.92), ('d', ['10Hz'], '2H', 6.92, 6.92), ('s', [], '3H', 3.85, 3.85), ('s', [], '3H', 2.54, 2.54)] | 10 | 4 | 10 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(C)=O)cc1 | 4 | 4 | [0.098449 0.13476563 0.21724496 0.19433596] | [0.08770681 0.20546877 0.37458642 0.21953126] | 13C NMR | 126 MHz | CDCl3 | 196.7, 163.4, 130.5, 130.2, 113.6, 55.5, 26.4 | null | [(196.7, None, None), (163.4, None, None), (130.5, None, None), (130.2, None, None), (113.6, None, None), (55.5, None, None), (26.4, None, None)] | 9 | 7 | 7 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(=O)CCO)cc1 | 4 | 4 | [0.08795956 0.30078127 0.23733917 0.36015628] | [0.08543199 0.39453129 0.91245414 0.48125003] | 1H NMR | 500 MHz | CDCl3 | 7.94 (d, J = 15 Hz, 2H), 6.94 (d, J = 15 Hz, 2H), 4.01 (q, J = 10, 5 Hz, 2H), 3.88 (s, 3H), 3.18 (t, J = 5 Hz, 2H), 2.76 (t, J = 5 Hz, 1H) | null | [('d', ['15Hz'], '2H', 7.94, 7.94), ('d', ['15Hz'], '2H', 6.94, 6.94), ('q', ['10Hz', '5Hz'], '2H', 4.01, 4.01), ('s', [], '3H', 3.88, 3.88), ('t', ['5Hz'], '2H', 3.18, 3.18), ('t', ['5Hz'], '1H', 2.76, 2.76)] | 12 | 6 | 12 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(=O)CCO)cc1 | 4 | 4 | [0.08795956 0.30078127 0.23733917 0.36015628] | [0.08543199 0.39453129 0.91245414 0.48125003] | 13C NMR | 126 MHz | CDCl3 | 199.2, 164.0, 130.5, 129.9, 114.0, 58.4, 55.7, 40.2 | null | [(199.2, None, None), (164.0, None, None), (130.5, None, None), (129.9, None, None), (114.0, None, None), (58.4, None, None), (55.7, None, None), (40.2, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(C)=O)cc1OC | 4 | 4 | [0.09788029 0.4992188 0.21661307 0.55859379] | [0.08694853 0.59218752 0.91093754 0.67812502] | 1H NMR | 500 MHz | CDCl3 | 7.55 (dd, J = 10, 5 Hz, 1H), 7.51 (s, 1H), 6.87 (d, J = 10 Hz, 1H), 3.93 (s, 3H), 3.92 (s, 3H), 2.55 (s, 3H) | null | [('dd', ['10Hz', '5Hz'], '1H', 7.55, 7.55), ('s', [], '1H', 7.51, 7.51), ('d', ['10Hz'], '1H', 6.87, 6.87), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 3.92, 3.92), ('s', [], '3H', 2.55, 2.55)] | 12 | 6 | 12 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(C)=O)cc1OC | 4 | 4 | [0.09788029 0.4992188 0.21661307 0.55859379] | [0.08694853 0.59218752 0.91093754 0.67812502] | 13C NMR | 126 MHz | CDCl3 | 196.6, 153.1, 148.7, 130.2, 123.0, 109.7, 55.8, 55.7, 26.1 | null | [(196.6, None, None), (153.1, None, None), (148.7, None, None), (130.2, None, None), (123.0, None, None), (109.7, None, None), (55.8, None, None), (55.7, None, None), (26.1, None, None)] | 10 | 10 | 9 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(=O)CCO)cc1OC | 4 | 4 | [0.08776999 0.68906256 0.23380058 0.74843752] | [0.08707492 0.75859378 0.50147063 0.7726563 ] | 1H NMR | 500 MHz | CDCl3 | 7.59 (d, J = 5 Hz, 1H), 7.52 (s, 1H), 6.90 (d, J = 5 Hz, 1H), 4.02 (t, J = 5 Hz, 2H), 3.95 (s, 3H), 3.94 (s, 3H), 3.19 (t, J = 5 Hz, 2H), 2.72 (br s, 1H) | null | [('d', ['5Hz'], '1H', 7.59, 7.59), ('s', [], '1H', 7.52, 7.52), ('d', ['5Hz'], '1H', 6.9, 6.9), ('t', ['5Hz'], '2H', 4.02, 4.02), ('s', [], '3H', 3.95, 3.95), ('s', [], '3H', 3.94, 3.94), ('t', ['5Hz'], '2H', 3.19, 3.19), ('brs', [], '1H', 2.72, 2.72)] | 14 | 8 | 14 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(=O)CCO)cc1OC | 4 | 4 | [0.08776999 0.68906256 0.23380058 0.74843752] | [0.08707492 0.75859378 0.50147063 0.7726563 ] | 13C NMR | 126 MHz | CDCl3 | 198.1, 152.6, 148.0, 128.9, 121.9, 109.0, 108.8, 57.3, 55.1, 55.0, 38.8 | null | [(198.1, None, None), (152.6, None, None), (148.0, None, None), (128.9, None, None), (121.9, None, None), (109.0, None, None), (108.8, None, None), (57.3, None, None), (55.1, None, None), (55.0, None, None), (38.8, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.0c03029 | O(C)c1c(OC)cc(C(=O)CCO)cc1OC | 5 | 5 | [0.08732767 0.09316407 0.235949 0.16621095] | [0.08644302 0.20078125 0.91144307 0.26406252] | 1H NMR | 500 MHz | CDCl3 | 7.23 (s, 2H), 4.05-4.02 (m, 2H), 3.93 (s, 9H), 3.21 (t, J = 5 Hz, 2H), 2.61 (t, J = 5 Hz, 1H) | null | [('s', [], '2H', 7.23, 7.23), ('m', [], '2H', 4.05, 4.02), ('s', [], '9H', 3.93, 3.93), ('t', ['5Hz'], '2H', 3.21, 3.21), ('t', ['5Hz'], '1H', 2.61, 2.61)] | 16 | 6 | 16 |
10.1021_acs.orglett.0c03029 | O(C)c1c(OC)cc(C(=O)CCO)cc1OC | 5 | 5 | [0.08732767 0.09316407 0.235949 0.16621095] | [0.08644302 0.20078125 0.91144307 0.26406252] | 13C NMR | 126 MHz | CDCl3 | 199.2, 153.1, 143.0, 131.9, 105.6, 60.9, 58.2, 56.3, 40.1 | null | [(199.2, None, None), (153.1, None, None), (143.0, None, None), (131.9, None, None), (105.6, None, None), (60.9, None, None), (58.2, None, None), (56.3, None, None), (40.1, None, None)] | 12 | 9 | 9 |
10.1021_acs.orglett.0c03029 | O(C)c1ccccc1O | 5 | 5 | [0.08764362 0.29843752 0.16454505 0.35390627] | [0.08593751 0.38984376 0.91295958 0.45234376] | 1H NMR | 500 MHz | CDCl3 | 6.95-6.91 (m, 1H), 6.88 (dd, J = 5.9, 3.2 Hz, 1H), 6.87-6.85 (m, 2H), 5.60 (br, 1H), 3.89 (s, 3H) | null | [('m', [], '1H', 6.95, 6.91), ('dd', ['5.9Hz', '3.2Hz'], '1H', 6.88, 6.88), ('m', [], '2H', 6.87, 6.85), ('br', [], '1H', 5.6, 5.6), ('s', [], '3H', 3.89, 3.89)] | 8 | 6 | 8 |
10.1021_acs.orglett.0c03029 | O(C)c1ccccc1O | 5 | 5 | [0.08764362 0.29843752 0.16454505 0.35390627] | [0.08593751 0.38984376 0.91295958 0.45234376] | 13C NMR | 126 MHz | CDCl3 | 146.7, 145.7, 121.5, 120.2, 114.7, 110.9, 55.9 | null | [(146.7, None, None), (145.7, None, None), (121.5, None, None), (120.2, None, None), (114.7, None, None), (110.9, None, None), (55.9, None, None)] | 7 | 7 | 7 |
10.1021_acs.orglett.0c03029 | O(C)c1cccc(OC)c1O | 5 | 5 | [0.08814913 0.48671877 0.17263328 0.54453127] | [0.08543199 0.57890628 0.91346511 0.6429688 ] | 1H NMR | 500 MHz | CDCl3 | 6.79 (t, J = 8.4 Hz, 1H), 6.58 (d, J = 8.5 Hz, 2H), 5.55 (br, 1H), 3.87 (s, 6H) | null | [('t', ['8.4Hz'], '1H', 6.79, 6.79), ('d', ['8.5Hz'], '2H', 6.58, 6.58), ('br', [], '1H', 5.55, 5.55), ('s', [], '6H', 3.87, 3.87)] | 10 | 4 | 10 |
10.1021_acs.orglett.0c03029 | O(C)c1cccc(OC)c1O | 5 | 5 | [0.08814913 0.48671877 0.17263328 0.54453127] | [0.08543199 0.57890628 0.91346511 0.6429688 ] | 13C NMR | 126 MHz | CDCl3 | 147.3, 134.9, 119.1, 105.0, 56.3 | null | [(147.3, None, None), (134.9, None, None), (119.1, None, None), (105.0, None, None), (56.3, None, None)] | 8 | 5 | 5 |
10.1021_acs.orglett.0c03029 | CC(=O)c1ccc(O)cc1 | 5 | 5 | [0.08802276 0.67578133 0.20523898 0.73515628] | [0.08492647 0.76875005 0.90992657 0.83281253] | 13C NMR | 126 MHz | CDCl3 | 199.1, 161.7, 131.3, 129.2, 115.6, 26.3 | null | [(199.1, None, None), (161.7, None, None), (131.3, None, None), (129.2, None, None), (115.6, None, None), (26.3, None, None)] | 8 | 6 | 6 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(=O)COc2ccccc2OC)cc1 | 6 | 6 | [0.08802276 0.16152344 0.26943935 0.21757814] | [0.08606388 0.22910157 0.55303312 0.24394532] | 1H NMR | 500 MHz | CDCl3 | 8.01 (d, J = 8.6 Hz, 2H), 6.98-6.82 (m, 6H), 5.27 (s, 2H), 3.87 (s, 3H), 3.86 (s, 3H) | null | [('d', ['8.6Hz'], '2H', 8.01, 8.01), ('m', [], '6H', 6.98, 6.82), ('s', [], '2H', 5.27, 5.27), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 3.86, 3.86)] | 16 | 9 | 16 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(=O)COc2ccccc2OC)cc1 | 6 | 6 | [0.08802276 0.16152344 0.26943935 0.21757814] | [0.08606388 0.22910157 0.55303312 0.24394532] | 13C NMR | 126 MHz | CDCl3 | 193.0, 163.9, 149.7, 147.6, 130.4, 127.6, 122.2, 120.7, 114.7, 113.9, 112.1, 71.9, 55.8, 55.4 | null | [(193.0, None, None), (163.9, None, None), (149.7, None, None), (147.6, None, None), (130.4, None, None), (127.6, None, None), (122.2, None, None), (120.7, None, None), (114.7, None, None), (113.9, None, None), (112.1, None, None), (71.9, None, None), (55.8, None, None), (55.4, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(=O)C(CO)Oc2ccccc2OC)cc1 | 6 | 6 | [0.08795956 0.37187503 0.26893384 0.42890626] | [0.08492647 0.46289066 0.91295958 0.55039065] | 1H NMR | 500 MHz | CDCl3 | 8.06 (d, J = 9.0 Hz, 2H), 7.00-6.77 (m, 6H), 5.37 (t, J = 5.3 Hz, 1H), 4.05 (t, J = 5.9 Hz, 2H), 3.85 (s, 3H), 3.83 (s, 3H), 3.24 (t, J = 6.6 Hz, 1H) | null | [('d', ['9.0Hz'], '2H', 8.06, 8.06), ('m', [], '6H', 7.0, 6.77), ('t', ['5.3Hz'], '1H', 5.37, 5.37), ('t', ['5.9Hz'], '2H', 4.05, 4.05), ('s', [], '3H', 3.85, 3.85), ('s', [], '3H', 3.83, 3.83), ('t', ['6.6Hz'], '1H', 3.24, 3.24)] | 18 | 11 | 18 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(=O)C(CO)Oc2ccccc2OC)cc1 | 6 | 6 | [0.08795956 0.37187503 0.26893384 0.42890626] | [0.08492647 0.46289066 0.91295958 0.55039065] | 13C NMR | 126 MHz | CDCl3 | 195.0, 164.0, 150.4, 146.9, 131.2, 127.9, 123.5, 121.1, 118.5, 113.9, 112.3, 84.6, 63.5, 55.8, 55.5 | null | [(195.0, None, None), (164.0, None, None), (150.4, None, None), (146.9, None, None), (131.2, None, None), (127.9, None, None), (123.5, None, None), (121.1, None, None), (118.5, None, None), (113.9, None, None), (112.3, None, None), (84.6, None, None), (63.5, None, None), (55.8, None, None), (55.5, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(=O)COc2ccccc2OC)cc1OC | 6 | 6 | [0.08776999 0.58281253 0.26918661 0.63906255] | [0.08694853 0.65078127 0.58134196 0.66562506] | 1H NMR | 500 MHz | CDCl3 | 7.65 (d, J = 8.3 Hz, 1H), 7.58 (s, 1H), 6.97-6.79 (m, 5H), 5.27 (s, 2H), 3.92 (s, 3H), 3.91 (s, 3H), 3.86 (s, 3H) | null | [('d', ['8.3Hz'], '1H', 7.65, 7.65), ('s', [], '1H', 7.58, 7.58), ('m', [], '5H', 6.97, 6.79), ('s', [], '2H', 5.27, 5.27), ('s', [], '3H', 3.92, 3.92), ('s', [], '3H', 3.91, 3.91), ('s', [], '3H', 3.86, 3.86)] | 18 | 11 | 18 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(=O)COc2ccccc2OC)cc1OC | 6 | 6 | [0.08776999 0.58281253 0.26918661 0.63906255] | [0.08694853 0.65078127 0.58134196 0.66562506] | 13C NMR | 126 MHz | CDCl3 | 193.1, 153.7, 149.6, 149.1, 147.5, 127.7, 122.7, 122.2, 120.7, 114.6, 112.0, 110.3, 110.0, 71.9, 56.0, 55.9, 55.8 | null | [(193.1, None, None), (153.7, None, None), (149.6, None, None), (149.1, None, None), (147.5, None, None), (127.7, None, None), (122.7, None, None), (122.2, None, None), (120.7, None, None), (114.6, None, None), (112.0, None, None), (110.3, None, None), (110.0, None, None), (71.9, None, None), (56.0, None, None), (55.9,... | 17 | 17 | 17 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(=O)C(CO)Oc2ccccc2OC)cc1OC | 7 | 7 | [0.08751724 0.09272462 0.26539525 0.1466797 ] | [0.08492647 0.18115236 0.91194861 0.26796877] | 1H NMR | 500 MHz | CDCl3 | 7.74 (d, J = 8.4 Hz, 1H), 7.60 (s, 1H), 6.98-6.76 (m, 5H), 5.39 (t, J = 5.3 Hz, 1H), 4.07 (q, J = 5.7, 4.8 Hz, 2H), 3.91 (s, 3H), 3.88 (s, 3H), 3.82 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 7.74, 7.74), ('s', [], '1H', 7.6, 7.6), ('m', [], '5H', 6.98, 6.76), ('t', ['5.3Hz'], '1H', 5.39, 5.39), ('q', ['5.7Hz', '4.8Hz'], '2H', 4.07, 4.07), ('s', [], '3H', 3.91, 3.91), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 3.82, 3.82)] | 20 | 13 | 19 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(=O)C(CO)Oc2ccccc2OC)cc1OC | 7 | 7 | [0.08751724 0.09272462 0.26539525 0.1466797 ] | [0.08492647 0.18115236 0.91194861 0.26796877] | 13C NMR | 126 MHz | CDCl3 | 195.0, 153.8, 150.3, 149.1, 146.9, 128.0, 123.6, 123.3, 121.1, 118.0, 112.3, 111.0, 110.1, 84.3, 63.6, 56.0, 55.9, 55.7 | null | [(195.0, None, None), (153.8, None, None), (150.3, None, None), (149.1, None, None), (146.9, None, None), (128.0, None, None), (123.6, None, None), (123.3, None, None), (121.1, None, None), (118.0, None, None), (112.3, None, None), (111.0, None, None), (110.1, None, None), (84.3, None, None), (63.6, None, None), (56.0,... | 18 | 18 | 18 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(=O)COc2c(OC)cccc2OC)cc1OC | 7 | 7 | [0.08770681 0.30039065 0.26893384 0.35664063] | [0.08745405 0.36835938 0.60965076 0.38281254] | 1H NMR | 500 MHz | CDCl3 | 7.71 (d, J = 8.4 Hz, 1H), 7.64 (s, 1H), 7.03-6.96 (m, 1H), 6.88 (d, J = 8.4 Hz, 1H), 6.57 (d, J = 8.4 Hz, 2H), 5.13 (s, 2H), 3.93 (s, 6H), 3.80 (s, 6H) | null | [('d', ['8.4Hz'], '1H', 7.71, 7.71), ('s', [], '1H', 7.64, 7.64), ('m', [], '1H', 7.03, 6.96), ('d', ['8.4Hz'], '1H', 6.88, 6.88), ('d', ['8.4Hz'], '2H', 6.57, 6.57), ('s', [], '2H', 5.13, 5.13), ('s', [], '6H', 3.93, 3.93), ('s', [], '6H', 3.8, 3.8)] | 20 | 9 | 20 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(=O)COc2c(OC)cccc2OC)cc1OC | 7 | 7 | [0.08770681 0.30039065 0.26893384 0.35664063] | [0.08745405 0.36835938 0.60965076 0.38281254] | 13C NMR | 126 MHz | CDCl3 | 193.6, 153.3, 153.2, 148.9, 136.6, 128.3, 124.0, 123.0, 110.6, 110.0, 105.3, 75.2, 56.02, 55.98, 55.96 | null | [(193.6, None, None), (153.3, None, None), (153.2, None, None), (148.9, None, None), (136.6, None, None), (128.3, None, None), (124.0, None, None), (123.0, None, None), (110.6, None, None), (110.0, None, None), (105.3, None, None), (75.2, None, None), (56.02, None, None), (55.98, None, None), (55.96, None, None)] | 18 | 15 | 15 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(=O)C(CO)Oc2c(OC)cccc2OC)cc1OC | 7 | 7 | [0.08745405 0.51171879 0.26943935 0.5695313 ] | [0.08543199 0.58203129 0.70569855 0.59609377] | 1H NMR | 500 MHz | CDCl3 | 7.73-7.69 (m, 1H), 7.66-7.62 (m, 1H), 6.99 (t, J = 8.4 Hz, 1H), 6.86 (d, J = 8.4 Hz, 1H), 6.55 (d, J = 8.4 Hz, 2H), 5.07 (dd, J = 7.7, 3.0 Hz, 1H), 3.97 (d, J = 11.5 Hz, 1H), 3.91 (d, J = 2.8 Hz, 6H), 3.82 (d, J = 8.9 Hz, 1H), 3.70 (s, 6H) | null | [('m', [], '1H', 7.73, 7.69), ('m', [], '1H', 7.66, 7.62), ('t', ['8.4Hz'], '1H', 6.99, 6.99), ('d', ['8.4Hz'], '1H', 6.86, 6.86), ('d', ['8.4Hz'], '2H', 6.55, 6.55), ('dd', ['7.7Hz', '3.0Hz'], '1H', 5.07, 5.07), ('d', ['11.5Hz'], '1H', 3.97, 3.97), ('d', ['2.8Hz'], '6H', 3.91, 3.91), ('d', ['8.9Hz'], '1H', 3.82, 3.82)... | 22 | 11 | 21 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(=O)C(CO)Oc2c(OC)cccc2OC)cc1OC | 7 | 7 | [0.08745405 0.51171879 0.26943935 0.5695313 ] | [0.08543199 0.58203129 0.70569855 0.59609377] | 13C NMR | 126 MHz | CDCl3 | 194.8, 153.4, 152.6, 149.0, 136.6, 128.6, 124.1, 123.3, 110.9, 109.9, 105.2, 87.4, 63.5, 55.9, 55.90, 55.8 | null | [(194.8, None, None), (153.4, None, None), (152.6, None, None), (149.0, None, None), (136.6, None, None), (128.6, None, None), (124.1, None, None), (123.3, None, None), (110.9, None, None), (109.9, None, None), (105.2, None, None), (87.4, None, None), (63.5, None, None), (55.9, None, None), (55.9, None, None), (55.8, N... | 19 | 16 | 16 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(=O)COc2ccc(C(C)=O)cc2)cc1OC | 8 | 8 | [0.08776999 0.09282227 0.30356159 0.1623047 ] | [0.08644302 0.19951173 0.91144307 0.28789064] | 1H NMR | 500 MHz | CDCl3 | 7.92 (d, J = 8.7 Hz, 2H), 7.63 (d, J = 8.4 Hz, 1H), 7.55 (s, 1H), 6.96 (d, J = 8.7 Hz, 2H), 6.91 (d, J = 8.4 Hz, 1H), 5.31 (s, 2H), 3.96 (s, 3H), 3.93 (s, 3H), 2.54 (s, 3H) | null | [('d', ['8.7Hz'], '2H', 7.92, 7.92), ('d', ['8.4Hz'], '1H', 7.63, 7.63), ('s', [], '1H', 7.55, 7.55), ('d', ['8.7Hz'], '2H', 6.96, 6.96), ('d', ['8.4Hz'], '1H', 6.91, 6.91), ('s', [], '2H', 5.31, 5.31), ('s', [], '3H', 3.96, 3.96), ('s', [], '3H', 3.93, 3.93), ('s', [], '3H', 2.54, 2.54)] | 18 | 9 | 18 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(=O)COc2ccc(C(C)=O)cc2)cc1OC | 8 | 8 | [0.08776999 0.09282227 0.30356159 0.1623047 ] | [0.08644302 0.19951173 0.91144307 0.28789064] | 13C NMR | 126 MHz | CDCl3 | 196.6, 192.1, 161.9, 154.1, 149.4, 131.0, 130.6, 127.4, 122.7, 114.4, 110.22, 110.16, 70.3, 56.1, 56.0, 26.3 | null | [(196.6, None, None), (192.1, None, None), (161.9, None, None), (154.1, None, None), (149.4, None, None), (131.0, None, None), (130.6, None, None), (127.4, None, None), (122.7, None, None), (114.4, None, None), (110.22, None, None), (110.16, None, None), (70.3, None, None), (56.1, None, None), (56.0, None, None), (26.3... | 18 | 16 | 16 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(=O)C(CO)Oc2ccc(C(C)=O)cc2)cc1OC | 8 | 8 | [0.08770681 0.31953128 0.30583642 0.38945316] | [0.08391545 0.42421877 0.91194861 0.53515629] | 1H NMR | 500 MHz | CDCl3 | 7.88 (d, J = 8.8 Hz, 2H), 7.74 (dd, J = 8.4, 1.8 Hz, 1H), 7.55 (d, J = 1.8 Hz, 1H), 6.91 (d, J = 8.8 Hz, 2H), 6.90 (d, J = 8.4 Hz, 1H), 5.63 (dd, J = 6.2, 3.9 Hz, 1H), 4.20 (dd, J = 12.2, 3.9 Hz, 1H), 4.15 (dd, J = 12.2, 6.2 Hz, 1H), 3.96 (s, 3H), 3.90 (s, 3H), 2.52 (s, 3H) | null | [('d', ['8.8Hz'], '2H', 7.88, 7.88), ('dd', ['8.4Hz', '1.8Hz'], '1H', 7.74, 7.74), ('d', ['1.8Hz'], '1H', 7.55, 7.55), ('d', ['8.8Hz'], '2H', 6.91, 6.91), ('d', ['8.4Hz'], '1H', 6.9, 6.9), ('dd', ['6.2Hz', '3.9Hz'], '1H', 5.63, 5.63), ('dd', ['12.2Hz', '3.9Hz'], '1H', 4.2, 4.2), ('dd', ['12.2Hz', '6.2Hz'], '1H', 4.15, ... | 20 | 11 | 19 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(=O)C(CO)Oc2ccc(C(C)=O)cc2)cc1OC | 8 | 8 | [0.08770681 0.31953128 0.30583642 0.38945316] | [0.08391545 0.42421877 0.91194861 0.53515629] | 13C NMR | 126 MHz | CDCl3 | 196.8, 194.0, 161.2, 154.6, 149.6, 131.4, 130.9, 127.6, 123.6, 115.0, 110.9, 110.4, 81.1, 63.7, 56.3, 56.2, 26.5 | null | [(196.8, None, None), (194.0, None, None), (161.2, None, None), (154.6, None, None), (149.6, None, None), (131.4, None, None), (130.9, None, None), (127.6, None, None), (123.6, None, None), (115.0, None, None), (110.9, None, None), (110.4, None, None), (81.1, None, None), (63.7, None, None), (56.3, None, None), (56.2, ... | 19 | 17 | 17 |
10.1021_acs.orglett.0c03029 | COc1ccccc1OC(CO)C(=O)c1cc(OC)c(OC)c(OC)c1 | 8 | 8 | [0.08770681 0.56796877 0.26640626 0.63828127] | [0.08442096 0.67226564 0.91144307 0.78164064] | 1H NMR | 500 MHz | CDCl3 | 7.36 (s, 2H), 7.05-6.99 (m, 1H), 6.92 (ddd, J = 8.0, 3.7, 1.5 Hz, 2H), 6.84 (td, J = 7.7, 1.5 Hz, 1H), 5.39-5.32 (m, 1H), 4.09 (d, J = 5.9 Hz, 2H), 3.92 (s, 3H), 3.88 (s, 6H), 3.85 (s, 3H) | null | [('s', [], '2H', 7.36, 7.36), ('m', [], '1H', 7.05, 6.99), ('ddd', ['8.0Hz', '3.7Hz', '1.5Hz'], '2H', 6.92, 6.92), ('td', ['7.7Hz', '1.5Hz'], '1H', 6.84, 6.84), ('m', [], '1H', 5.39, 5.32), ('d', ['5.9Hz'], '2H', 4.09, 4.09), ('s', [], '3H', 3.92, 3.92), ('s', [], '6H', 3.88, 3.88), ('s', [], '3H', 3.85, 3.85)] | 22 | 11 | 21 |
10.1021_acs.orglett.0c03029 | COc1ccccc1OC(CO)C(=O)c1cc(OC)c(OC)c(OC)c1 | 8 | 8 | [0.08770681 0.56796877 0.26640626 0.63828127] | [0.08442096 0.67226564 0.91144307 0.78164064] | 13C NMR | 126 MHz | CDCl3 | 195.6, 153.1, 150.5, 146.8, 143.3, 130.0, 123.7, 121.2, 118.4, 112.3, 106.6, 84.6, 63.5, 61.0, 56.3, 55.8 | null | [(195.6, None, None), (153.1, None, None), (150.5, None, None), (146.8, None, None), (143.3, None, None), (130.0, None, None), (123.7, None, None), (121.2, None, None), (118.4, None, None), (112.3, None, None), (106.6, None, None), (84.6, None, None), (63.5, None, None), (61.0, None, None), (56.3, None, None), (55.8, N... | 19 | 16 | 16 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(O)COc2ccccc2OC)cc1 | 9 | 9 | [0.08795956 0.09257813 0.27424175 0.14863282] | [0.08593751 0.1864258 0.91194861 0.29570314] | 1H NMR | 500 MHz | CDCl3 | 7.36 (d, J = 8.4 Hz, 2H), 7.02-6.97 (m, 1H), 6.96-6.88 (m, 5H), 5.05 (dd, J = 9.5, 2.7 Hz, 1H), 4.15 (dd, J = 10.1, 2.7 Hz, 1H), 3.96 (t, J = 9.8 Hz, 1H), 3.89 (s, 3H), 3.81 (s, 3H), 3.34 (br, 1H) | null | [('d', ['8.4Hz'], '2H', 7.36, 7.36), ('m', [], '1H', 7.02, 6.97), ('m', [], '5H', 6.96, 6.88), ('dd', ['9.5Hz', '2.7Hz'], '1H', 5.05, 5.05), ('dd', ['10.1Hz', '2.7Hz'], '1H', 4.15, 4.15), ('t', ['9.8Hz'], '1H', 3.96, 3.96), ('s', [], '3H', 3.89, 3.89), ('s', [], '3H', 3.81, 3.81), ('br', [], '1H', 3.34, 3.34)] | 18 | 11 | 18 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(O)COc2ccccc2OC)cc1 | 9 | 9 | [0.08795956 0.09257813 0.27424175 0.14863282] | [0.08593751 0.1864258 0.91194861 0.29570314] | 13C NMR | 126 MHz | CDCl3 | 159.5, 150.1, 148.1, 131.8, 127.7, 122.5, 121.2, 115.7, 114.0, 112.1, 76.2, 72.0, 56.0, 55.4 | null | [(159.5, None, None), (150.1, None, None), (148.1, None, None), (131.8, None, None), (127.7, None, None), (122.5, None, None), (121.2, None, None), (115.7, None, None), (114.0, None, None), (112.1, None, None), (76.2, None, None), (72.0, None, None), (56.0, None, None), (55.4, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(O)COc2ccccc2OC)cc1OC | 9 | 9 | [0.08770681 0.6632813 0.27323071 0.72031256] | [0.08644302 0.73203131 0.58589157 0.74609383] | 1H NMR | 500 MHz | CDCl3 | 7.03-6.97 (m, 2H), 6.96-6.88 (m, 4H), 6.85 (d, J = 8.2 Hz, 1H), 5.05 (dd, J = 9.3, 2.8 Hz, 1H), 4.17 (dd, J = 10.1, 2.8 Hz, 1H), 3.97 (t, J = 9.7 Hz, 1H), 3.90 (s, 3H), 3.88 (s, 3H), 3.88 (s, 3H), 3.47 (br, 1H) | null | [('m', [], '2H', 7.03, 6.97), ('m', [], '4H', 6.96, 6.88), ('d', ['8.2Hz'], '1H', 6.85, 6.85), ('dd', ['9.3Hz', '2.8Hz'], '1H', 5.05, 5.05), ('dd', ['10.1Hz', '2.8Hz'], '1H', 4.17, 4.17), ('t', ['9.7Hz'], '1H', 3.97, 3.97), ('s', [], '3H', 3.9, 3.9), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 3.88, 3.88), ('br', [], ... | 20 | 13 | 20 |
10.1021_acs.orglett.0c03029 | COc1ccc(C(O)COc2ccccc2OC)cc1OC | 9 | 9 | [0.08770681 0.6632813 0.27323071 0.72031256] | [0.08644302 0.73203131 0.58589157 0.74609383] | 13C NMR | 126 MHz | CDCl3 | 150.1, 149.2, 148.8, 148.1, 132.3, 122.6, 121.2, 118.7, 115.9, 112.1, 111.1, 109.5, 76.3, 72.2, 56.0, 56.0, 55.9 | null | [(150.1, None, None), (149.2, None, None), (148.8, None, None), (148.1, None, None), (132.3, None, None), (122.6, None, None), (121.2, None, None), (118.7, None, None), (115.9, None, None), (112.1, None, None), (111.1, None, None), (109.5, None, None), (76.3, None, None), (72.2, None, None), (56.0, None, None), (56.0, ... | 17 | 17 | 17 |
10.1002_chem.201100513 | [Si](C/C=C/CO)(C)(C)C | 3 | 3 | [0.09748439 0.6121094 0.26649417 0.63476562] | [0.31040356 0.59101567 0.93783854 0.66992195] | 1H NMR | 400 MHz | CDCl3 | 0.00 (s, 9H), 1.49 (d, 3JH-H = 8.0 Hz, 2H), 4.06 (d, 3JH-H = 5.1 Hz, 2H), 5.44-5.56 (m, 1H), 5.64-5.74 (m, 1H) | null | [('s', [], '9H', 0.0, 0.0), ('d', ['8.0Hz'], '2H', 1.49, 1.49), ('d', ['5.1Hz'], '2H', 4.06, 4.06), ('m', [], '1H', 5.56, 5.44), ('m', [], '1H', 5.74, 5.64)] | 16 | 6 | 15 |
10.1002_chem.201100513 | [Si](C/C=C/CO)(C)(C)C | 3 | 3 | [0.09748439 0.6121094 0.26649417 0.63476562] | [0.31040356 0.59101567 0.93783854 0.66992195] | 13C NMR | 100 MHz | CDCl3 | -1.9 (CH3), 22.9 (CH2), 64.1 (CH2), 127.7 (CH), 130.3 (CH) | null | [(-1.9, None, None), (22.9, None, None), (64.1, None, None), (127.7, None, None), (130.3, None, None)] | 7 | 5 | 5 |
10.1002_chem.201100513 | [Si](C/C=C/CCl)(C)(C)C | 3 | 3 | [0.08174329 0.84765632 0.24219211 0.87109382] | [0.28416839 0.83906254 0.94004779 0.88593754] | 1H NMR | 400 MHz | CDCl3 | -0.05 (s, 9H), 1.44 (d, 3JH-H = 8.2 Hz, 2H), 3.97 (d, 3JH-H = 7.3 Hz, 2H), 5.35-5.44 (m, 1H), 5.66-5.76 (m, 1H) | null | [('s', [], '9H', -0.05, -0.05), ('d', ['8.2Hz'], '2H', 1.44, 1.44), ('d', ['7.3Hz'], '2H', 3.97, 3.97), ('m', [], '1H', 5.44, 5.35), ('m', [], '1H', 5.76, 5.66)] | 15 | 5 | 15 |
10.1002_chem.201100513 | [Si](C/C=C/CCl)(C)(C)C | 3 | 3 | [0.08174329 0.84765632 0.24219211 0.87109382] | [0.28416839 0.83906254 0.94004779 0.88593754] | 13C NMR | 100 MHz | CDCl3 | -2.12 (CH3), 22.8 (CH2), 46.1 (CH2), 124.1 (CH), 130.9 (CH) | null | [(-2.12, None, None), (22.8, None, None), (46.1, None, None), (124.1, None, None), (130.9, None, None)] | 7 | 5 | 5 |
10.1002_anie.201700417 | Cc1ccc2ccccc2c1 | 2 | 2 | [0.1187487 0.11562501 0.24743914 0.15429688] | [0.07787705 0.15644532 0.92182129 0.20351564] | 1H NMR | 400 MHz | CDCl3 | 7.85 (d, J = 7.8 Hz, 1H), 7.80 (dd, J = 8.1, 4.1 Hz, 2H), 7.66 (s, 1H), 7.53-7.43 (m, 2H), 7.37 (d, J = 8.3 Hz, 1H), 2.57 (s, 3H) | null | [('d', ['7.8Hz'], '1H', 7.85, 7.85), ('dd', ['8.1Hz', '4.1Hz'], '2H', 7.8, 7.8), ('s', [], '1H', 7.66, 7.66), ('m', [], '2H', 7.53, 7.43), ('d', ['8.3Hz'], '1H', 7.37, 7.37), ('s', [], '3H', 2.57, 2.57)] | 10 | 8 | 10 |
10.1002_anie.201700417 | Cc1ccc2ccccc2c1 | 2 | 2 | [0.1187487 0.11562501 0.24743914 0.15429688] | [0.07787705 0.15644532 0.92182129 0.20351564] | 13C NMR | 100 MHz | CDCl3 | 135.5, 133.7, 131.7, 128.1, 127.7, 127.6, 127.3, 126.9, 125.9, 124.5, 21.7 | null | [(135.5, None, None), (133.7, None, None), (131.7, None, None), (128.1, None, None), (127.7, None, None), (127.6, None, None), (127.3, None, None), (126.9, None, None), (125.9, None, None), (124.5, None, None), (21.7, None, None)] | 11 | 11 | 11 |
10.1002_anie.201700417 | C(c1ccc2ccccc2c1)([2H])([2H])[2H] | 2 | 2 | [0.11377782 0.67656253 0.2430206 0.71484382] | [0.07677241 0.73125003 0.92237353 0.80078132] | 1H NMR | 400 MHz | CDCl3 | 7.77 (d, J = 7.5 Hz, 1H), 7.73 (ddd, J = 54.1, 8.5, 4.4 Hz, 2H), 7.59 (s, 1H), 7.40 (d, J = 264.2 Hz, 2H), 7.29 (dd, J = 8.4, 1.7 Hz, 1H) | null | [('d', ['7.5Hz'], '1H', 7.77, 7.77), ('ddd', ['54.1Hz', '8.5Hz', '4.4Hz'], '2H', 7.73, 7.73), ('s', [], '1H', 7.59, 7.59), ('d', ['264.2Hz'], '2H', 7.4, 7.4), ('dd', ['8.4Hz', '1.7Hz'], '1H', 7.29, 7.29)] | 10 | 8 | 7 |
10.1002_anie.201700417 | Cc1cccc2ccccc12 | 3 | 3 | [0.11888677 0.11210938 0.21057181 0.16875001] | [0.07566777 0.17089846 0.92126895 0.22871094] | 1H NMR | 400 MHz | CDCl3 | 8.05 (d, J = 8.3 Hz, 1H), 7.90 (d, J = 7.6 Hz, 1H), 7.76 (d, J = 8.1 Hz, 1H), 7.60-7.52 (m, 2H), 7.45-7.40 (m, 1H), 7.37 (d, J = 6.9 Hz, 1H), 2.75 (s, 3H) | null | [('d', ['8.3Hz'], '1H', 8.05, 8.05), ('d', ['7.6Hz'], '1H', 7.9, 7.9), ('d', ['8.1Hz'], '1H', 7.76, 7.76), ('m', [], '2H', 7.6, 7.52), ('m', [], '1H', 7.45, 7.4), ('d', ['6.9Hz'], '1H', 7.37, 7.37), ('s', [], '3H', 2.75, 2.75)] | 10 | 8 | 10 |
10.1002_anie.201700417 | Cc1cccc2ccccc12 | 3 | 3 | [0.11888677 0.11210938 0.21057181 0.16875001] | [0.07566777 0.17089846 0.92126895 0.22871094] | 13C NMR | 100 MHz | CDCl3 | 134.3, 133.6, 132.6, 128.6, 126.6, 126.4, 125.7, 125.6, 125.6, 124.1, 19.4 | null | [(134.3, None, None), (133.6, None, None), (132.6, None, None), (128.6, None, None), (126.6, None, None), (126.4, None, None), (125.7, None, None), (125.6, None, None), (125.6, None, None), (124.1, None, None), (19.4, None, None)] | 11 | 11 | 11 |
10.1002_anie.201700417 | c1ccc(-c2cccc3ccccc23)cc1 | 3 | 3 | [0.11902486 0.24101564 0.21070989 0.33242189] | [0.07677241 0.33457033 0.92347821 0.38261722] | 1H NMR | 400 MHz | CDCl3 | 7.93 (d, J = 9.5 Hz, 2H), 7.88 (d, J = 7.5 Hz, 1H), 7.58-7.49 (m, 6H), 7.49-7.42 (m, 3H) | null | [('d', ['9.5Hz'], '2H', 7.93, 7.93), ('d', ['7.5Hz'], '1H', 7.88, 7.88), ('m', [], '6H', 7.58, 7.49), ('m', [], '3H', 7.49, 7.42)] | 12 | 10 | 12 |
10.1002_anie.201700417 | c1ccc(-c2cccc3ccccc23)cc1 | 3 | 3 | [0.11902486 0.24101564 0.21070989 0.33242189] | [0.07677241 0.33457033 0.92347821 0.38261722] | 13C NMR | 101 MHz | CDCl3 | 140.74, 140.24, 133.77, 131.60, 130.05, 128.23, 128.22, 127.60, 127.20, 126.89, 126.00, 125.98, 125.73, 125.34 | null | [(140.74, None, None), (140.24, None, None), (133.77, None, None), (131.6, None, None), (130.05, None, None), (128.23, None, None), (128.22, None, None), (127.6, None, None), (127.2, None, None), (126.89, None, None), (126.0, None, None), (125.98, None, None), (125.73, None, None), (125.34, None, None)] | 16 | 14 | 14 |
10.1002_anie.201700417 | C[Si](C)(C)Cc1c2c(cccc2)ccc1 | 3 | 3 | [0.11902486 0.69257817 0.23501195 0.75585945] | [0.07566777 0.75859378 0.92182129 0.81640632] | 1H NMR | 400 MHz | CDCl3 | 8.05-7.98 (m, 1H), 7.93-7.85 (m, 1H), 7.68 (d, J = 8.2 Hz, 1H), 7.57-7.47 (m, 2H), 7.47-7.38 (m, 1H), 7.23 (d, J = 7.1 Hz, 1H), 2.65 (s, 2H), 0.10-0.05 (s, 9H) | null | [('m', [], '1H', 8.05, 7.98), ('m', [], '1H', 7.93, 7.85), ('d', ['8.2Hz'], '1H', 7.68, 7.68), ('m', [], '2H', 7.57, 7.47), ('m', [], '1H', 7.47, 7.38), ('d', ['7.1Hz'], '1H', 7.23, 7.23), ('s', [], '2H', 2.65, 2.65), ('s', [], '9H', 0.1, 0.05)] | 18 | 9 | 18 |
10.1002_anie.201700417 | C[Si](C)(C)Cc1c2c(cccc2)ccc1 | 3 | 3 | [0.11902486 0.69257817 0.23501195 0.75585945] | [0.07566777 0.75859378 0.92182129 0.81640632] | 13C NMR | 101 MHz | CDCl3 | 139.95, 136.69, 134.43, 131.32, 128.22, 128.08, 127.98, 127.70, 127.50, 127.38, 26.19, 1.56 | null | [(139.95, None, None), (136.69, None, None), (134.43, None, None), (131.32, None, None), (128.22, None, None), (128.08, None, None), (127.98, None, None), (127.7, None, None), (127.5, None, None), (127.38, None, None), (26.19, None, None), (1.56, None, None)] | 14 | 12 | 12 |
10.1002_anie.201700417 | c1csc(-c2cccc3ccccc23)c1 | 4 | 4 | [0.11902486 0.08735352 0.21015757 0.16152345] | [0.07622009 0.16347658 0.92126895 0.22109376] | 1H NMR | 400 MHz | CDCl3 | 8.26-8.19 (m, 1H), 7.91-7.87 (m, 1H), 7.85 (dt, J = 8.2, 1.1 Hz, 1H), 7.57 (dd, J = 7.1, 1.3 Hz, 1H), 7.53-7.45 (m, 3H), 7.42 (dd, J = 5.1, 1.2 Hz, 1H), 7.24 (dd, J = 3.5, 1.2 Hz, 1H), 7.18 (dd, J = 5.1, 3.5 Hz, 1H) | null | [('m', [], '1H', 8.26, 8.19), ('m', [], '1H', 7.91, 7.87), ('dt', ['8.2Hz', '1.1Hz'], '1H', 7.85, 7.85), ('dd', ['7.1Hz', '1.3Hz'], '1H', 7.57, 7.57), ('m', [], '3H', 7.53, 7.45), ('dd', ['5.1Hz', '1.2Hz'], '1H', 7.42, 7.42), ('dd', ['3.5Hz', '1.2Hz'], '1H', 7.24, 7.24), ('dd', ['5.1Hz', '3.5Hz'], '1H', 7.18, 7.18)] | 10 | 10 | 10 |
10.1002_anie.201700417 | c1csc(-c2cccc3ccccc23)c1 | 4 | 4 | [0.11902486 0.08735352 0.21015757 0.16152345] | [0.07622009 0.16347658 0.92126895 0.22109376] | 13C NMR | 101 MHz | CDCl3 | 141.77, 133.85, 132.44, 131.87, 128.41, 128.34, 128.22, 127.40, 127.29, 126.46, 126.02, 125.77, 125.64, 125.26 | null | [(141.77, None, None), (133.85, None, None), (132.44, None, None), (131.87, None, None), (128.41, None, None), (128.34, None, None), (128.22, None, None), (127.4, None, None), (127.29, None, None), (126.46, None, None), (126.02, None, None), (125.77, None, None), (125.64, None, None), (125.26, None, None)] | 14 | 14 | 14 |
10.1002_anie.201700417 | Cc1c2ccccc2cc2ccccc12 | 4 | 4 | [0.11930102 0.24687501 0.24799145 0.30312501] | [0.07511545 0.30507814 0.92237353 0.35234378] | 1H NMR | 400 MHz | CDCl3 | 8.35 (s, 1H), 8.30 (d, J = 8.8 Hz, 2H), 8.01 (d, J = 8.1 Hz, 2H), 7.54-7.46 (m, 4H), 3.11 (s, 3H) | null | [('s', [], '1H', 8.35, 8.35), ('d', ['8.8Hz'], '2H', 8.3, 8.3), ('d', ['8.1Hz'], '2H', 8.01, 8.01), ('m', [], '4H', 7.54, 7.46), ('s', [], '3H', 3.11, 3.11)] | 12 | 6 | 12 |
10.1002_anie.201700417 | Cc1c2ccccc2cc2ccccc12 | 4 | 4 | [0.11930102 0.24687501 0.24799145 0.30312501] | [0.07511545 0.30507814 0.92237353 0.35234378] | 13C NMR | 100 MHz | CDCl3 | 131.5, 130.1, 130.0, 129.1, 125.3, 125.2, 124.8, 124.7, 13.9 | null | [(131.5, None, None), (130.1, None, None), (130.0, None, None), (129.1, None, None), (125.3, None, None), (125.2, None, None), (124.8, None, None), (124.7, None, None), (13.9, None, None)] | 15 | 9 | 9 |
10.1002_anie.201700417 | O(c1ccc(C)cc1)C | 4 | 4 | [0.11985333 0.36601565 0.24771531 0.41250001] | [0.07566777 0.41523438 0.92126895 0.46132814] | 1H NMR | 400 MHz | CDCl3 | 7.10 (d, J = 8.1 Hz, 2H), 6.82 (d, J = 8.6 Hz, 2H), 3.80 (s, 3H), 2.31 (s, 3H) | null | [('d', ['8.1Hz'], '2H', 7.1, 7.1), ('d', ['8.6Hz'], '2H', 6.82, 6.82), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 2.31, 2.31)] | 10 | 4 | 10 |
10.1002_anie.201700417 | O(c1ccc(C)cc1)C | 4 | 4 | [0.11985333 0.36601565 0.24771531 0.41250001] | [0.07566777 0.41523438 0.92126895 0.46132814] | 13C NMR | 100 MHz | CDCl3 | 157.4, 129.9, 129.8, 113.7, 55.3, 20.5 | null | [(157.4, None, None), (129.9, None, None), (129.8, None, None), (113.7, None, None), (55.3, None, None), (20.5, None, None)] | 8 | 6 | 6 |
10.1002_anie.201700417 | O(c1ccc(-c2ccccc2)cc1)C | 4 | 4 | [0.11902486 0.47421877 0.27008423 0.53828129] | [0.07732473 0.53906254 0.92126895 0.58750002] | 1H NMR | 400 MHz | CDCl3 | 7.59 (td, J = 8.7, 1.8 Hz, 4H), 7.46 (t, J = 7.6 Hz, 2H), 7.35 (t, J = 7.4 Hz, 1H), 7.02 (d, J = 8.8 Hz, 2H), 3.88 (s, 3H) | null | [('td', ['8.7Hz', '1.8Hz'], '4H', 7.59, 7.59), ('t', ['7.6Hz'], '2H', 7.46, 7.46), ('t', ['7.4Hz'], '1H', 7.35, 7.35), ('d', ['8.8Hz'], '2H', 7.02, 7.02), ('s', [], '3H', 3.88, 3.88)] | 12 | 6 | 12 |
10.1002_anie.201700417 | O(c1ccc(-c2ccccc2)cc1)C | 4 | 4 | [0.11902486 0.47421877 0.27008423 0.53828129] | [0.07732473 0.53906254 0.92126895 0.58750002] | 13C NMR | 101 MHz | CDCl3 | 159.16, 140.84, 133.78, 128.76, 128.18, 126.76, 126.69, 114.22, 55.35 | null | [(159.16, None, None), (140.84, None, None), (133.78, None, None), (128.76, None, None), (128.18, None, None), (126.76, None, None), (126.69, None, None), (114.22, None, None), (55.35, None, None)] | 13 | 9 | 9 |
10.1002_anie.201700417 | CCCCc1ccc(OC)cc1 | 4 | 4 | [0.11819637 0.62265631 0.29328166 0.66328129] | [0.07622009 0.66484378 0.92126895 0.72343753] | 1H NMR | 400 MHz | CDCl3 | 7.13 (d, J = 8.6 Hz, 2H), 6.86 (d, J = 8.6 Hz, 2H), 3.81 (s, 3H), 2.58 (t, J = 7.7 Hz, 2H), 1.66-1.53 (m, 2H), 1.38 (dq, J = 14.6, 7.3 Hz, 2H), 0.96 (t, J = 7.3 Hz, 3H) | null | [('d', ['8.6Hz'], '2H', 7.13, 7.13), ('d', ['8.6Hz'], '2H', 6.86, 6.86), ('s', [], '3H', 3.81, 3.81), ('t', ['7.7Hz'], '2H', 2.58, 2.58), ('m', [], '2H', 1.66, 1.53), ('dq', ['14.6Hz', '7.3Hz'], '2H', 1.38, 1.38), ('t', ['7.3Hz'], '3H', 0.96, 0.96)] | 16 | 7 | 16 |
10.1002_anie.201700417 | CCCCc1ccc(OC)cc1 | 4 | 4 | [0.11819637 0.62265631 0.29328166 0.66328129] | [0.07622009 0.66484378 0.92126895 0.72343753] | 13C NMR | 101 MHz | CDCl3 | 157.54, 134.95, 129.21, 113.58, 55.18, 34.70, 33.91, 22.29, 13.95 | null | [(157.54, None, None), (134.95, None, None), (129.21, None, None), (113.58, None, None), (55.18, None, None), (34.7, None, None), (33.91, None, None), (22.29, None, None), (13.95, None, None)] | 11 | 9 | 9 |
10.1002_anie.201700417 | O(c1ccc(C(C)CC)cc1)C | 4 | 4 | [0.11764406 0.73515628 0.25848553 0.79921876] | [0.07677241 0.80156253 0.92347821 0.86093756] | 1H NMR | 400 MHz | CDCl3 | 7.13 (d, J = 8.5 Hz, 2H), 6.87 (d, J = 8.7 Hz, 2H), 3.82 (s, 3H), 2.58 (q, J = 7.0 Hz, 1H), 1.60 (p, J = 7.3 Hz, 2H), 1.25 (d, J = 7.0 Hz, 3H), 0.85 (t, J = 7.4 Hz, 3H) | null | [('d', ['8.5Hz'], '2H', 7.13, 7.13), ('d', ['8.7Hz'], '2H', 6.87, 6.87), ('s', [], '3H', 3.82, 3.82), ('q', ['7.0Hz'], '1H', 2.58, 2.58), ('p', ['7.3Hz'], '2H', 1.6, 1.6), ('d', ['7.0Hz'], '3H', 1.25, 1.25), ('t', ['7.4Hz'], '3H', 0.85, 0.85)] | 16 | 7 | 16 |
10.1002_anie.201700417 | O(c1ccc(C(C)CC)cc1)C | 4 | 4 | [0.11764406 0.73515628 0.25848553 0.79921876] | [0.07677241 0.80156253 0.92347821 0.86093756] | 13C NMR | 101 MHz | CDCl3 | 157.61, 139.74, 127.82, 113.56, 55.16, 40.80, 31.32, 22.03, 12.23 | null | [(157.61, None, None), (139.74, None, None), (127.82, None, None), (113.56, None, None), (55.16, None, None), (40.8, None, None), (31.32, None, None), (22.03, None, None), (12.23, None, None)] | 11 | 9 | 9 |
10.1002_anie.201700417 | [Si](Cc1ccc(OC)cc1)(C)(C)C | 5 | 5 | [0.12040566 0.08798828 0.2833399 0.1272461 ] | [0.07622009 0.12929688 0.92126895 0.17656251] | 1H NMR | 400 MHz | CDCl3 | 6.94 (d, J = 8.6 Hz, 2H), 6.81 (d, J = 8.6 Hz, 2H), 3.79 (s, 3H), 2.03 (s, 2H), 0.01 (s, 9H) | null | [('d', ['8.6Hz'], '2H', 6.94, 6.94), ('d', ['8.6Hz'], '2H', 6.81, 6.81), ('s', [], '3H', 3.79, 3.79), ('s', [], '2H', 2.03, 2.03), ('s', [], '9H', 0.01, 0.01)] | 18 | 5 | 18 |
10.1002_anie.201700417 | [Si](Cc1ccc(OC)cc1)(C)(C)C | 5 | 5 | [0.12040566 0.08798828 0.2833399 0.1272461 ] | [0.07622009 0.12929688 0.92126895 0.17656251] | 13C NMR | 101 MHz | CDCl3 | 156.49, 132.31, 128.80, 113.64, 55.20, 25.70,-1.91 | null | [(156.49, None, None), (132.31, None, None), (128.8, None, None), (113.64, None, None), (55.2, None, None), (25.7, None, None), (-1.91, None, None)] | 11 | 7 | 7 |
10.1002_anie.201700417 | O(c1cccc(C)c1)C | 5 | 5 | [0.1187487 0.21289064 0.20877677 0.27617189] | [0.07566777 0.27851563 0.92347821 0.32500003] | 1H NMR | 400 MHz | CDCl3 | 7.18 (t, J = 7.7 Hz, 1H), 6.78 (d, J = 7.4 Hz, 1H), 6.75-6.70 (m, 2H), 3.80 (s, 3H), 2.35 (s, 3H) | null | [('t', ['7.7Hz'], '1H', 7.18, 7.18), ('d', ['7.4Hz'], '1H', 6.78, 6.78), ('m', [], '2H', 6.75, 6.7), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 2.35, 2.35)] | 10 | 6 | 10 |
10.1002_anie.201700417 | O(c1cccc(C)c1)C | 5 | 5 | [0.1187487 0.21289064 0.20877677 0.27617189] | [0.07566777 0.27851563 0.92347821 0.32500003] | 13C NMR | 100 MHz | CDCl3 | 159.5, 139.5, 129.2, 121.5, 114.7, 110.7, 55.1, 21.6 | null | [(159.5, None, None), (139.5, None, None), (129.2, None, None), (121.5, None, None), (114.7, None, None), (110.7, None, None), (55.1, None, None), (21.6, None, None)] | 8 | 8 | 8 |
10.1002_anie.201700417 | O(c1cccc(-c2ccccc2)c1)C | 5 | 5 | [0.11847253 0.33750002 0.20960526 0.42890626] | [0.07622009 0.43046878 0.92126895 0.47734378] | 1H NMR | 400 MHz | CDCl3 | 7.65 (d, J = 7.1 Hz, 2H), 7.49 (t, J = 7.5 Hz, 2H), 7.40 (td, J = 7.6, 3.2 Hz, 2H), 7.24 (d, J = 9.1 Hz, 1H), 7.19 (d, J = 1.8 Hz, 1H), 6.96 (d, J = 8.9 Hz, 1H), 3.90 (s, 3H) | null | [('d', ['7.1Hz'], '2H', 7.65, 7.65), ('t', ['7.5Hz'], '2H', 7.49, 7.49), ('td', ['7.6Hz', '3.2Hz'], '2H', 7.4, 7.4), ('d', ['9.1Hz'], '1H', 7.24, 7.24), ('d', ['1.8Hz'], '1H', 7.19, 7.19), ('d', ['8.9Hz'], '1H', 6.96, 6.96), ('s', [], '3H', 3.9, 3.9)] | 12 | 8 | 12 |
10.1002_anie.201700417 | O(c1cccc(-c2ccccc2)c1)C | 5 | 5 | [0.11847253 0.33750002 0.20960526 0.42890626] | [0.07622009 0.43046878 0.92126895 0.47734378] | 13C NMR | 101 MHz | CDCl3 | 160.07, 142.88, 141.22, 129.86, 128.84, 127.52, 127.31, 119.79, 113.03, 112.79, 55.38 | null | [(160.07, None, None), (142.88, None, None), (141.22, None, None), (129.86, None, None), (128.84, None, None), (127.52, None, None), (127.31, None, None), (119.79, None, None), (113.03, None, None), (112.79, None, None), (55.38, None, None)] | 13 | 11 | 11 |
10.1002_anie.201700417 | N(c1ccc(C)cc1)(C)C | 5 | 5 | [0.1201295 0.49140629 0.2587617 0.53828129] | [0.07566777 0.53945314 0.9190597 0.58789066] | 1H NMR | 400 MHz | CDCl3 | 7.10 (d, J = 8.2 Hz, 2H), 6.74 (d, J = 8.6 Hz, 2H), 2.94 (s, 6H), 2.31 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.1, 7.1), ('d', ['8.6Hz'], '2H', 6.74, 6.74), ('s', [], '6H', 2.94, 2.94), ('s', [], '3H', 2.31, 2.31)] | 13 | 4 | 13 |
10.1002_anie.201700417 | N(c1ccc(C)cc1)(C)C | 5 | 5 | [0.1201295 0.49140629 0.2587617 0.53828129] | [0.07566777 0.53945314 0.9190597 0.58789066] | 13C NMR | 100 MHz | CDCl3 | 148.8, 129.6, 126.2, 113.3, 41.1, 20.3 | null | [(148.8, None, None), (129.6, None, None), (126.2, None, None), (113.3, None, None), (41.1, None, None), (20.3, None, None)] | 9 | 6 | 6 |
10.1002_anie.201700417 | N(c1ccc(-c2ccccc2)cc1)(C)C | 5 | 5 | [0.11902486 0.60000001 0.2833399 0.6640625 ] | [0.07622009 0.66718754 0.92182129 0.72343753] | 1H NMR | 400 MHz | CDCl3 | 7.65 (d, J = 8.0 Hz, 2H), 7.59 (d, J = 8.9 Hz, 2H), 7.47 (t, J = 7.7 Hz, 2H), 7.34 (t, J = 6.8 Hz, 1H), 6.88 (d, J = 8.8 Hz, 2H), 3.05 (s, 6H) | null | [('d', ['8.0Hz'], '2H', 7.65, 7.65), ('d', ['8.9Hz'], '2H', 7.59, 7.59), ('t', ['7.7Hz'], '2H', 7.47, 7.47), ('t', ['6.8Hz'], '1H', 7.34, 7.34), ('d', ['8.8Hz'], '2H', 6.88, 6.88), ('s', [], '6H', 3.05, 3.05)] | 15 | 6 | 15 |
10.1002_anie.201700417 | N(c1ccc(-c2ccccc2)cc1)(C)C | 5 | 5 | [0.11902486 0.60000001 0.2833399 0.6640625 ] | [0.07622009 0.66718754 0.92182129 0.72343753] | 13C NMR | 101 MHz | CDCl3 | 150.01, 141.28, 129.27, 128.72, 127.76, 126.35, 126.05, 112.83, 40.64 | null | [(150.01, None, None), (141.28, None, None), (129.27, None, None), (128.72, None, None), (127.76, None, None), (126.35, None, None), (126.05, None, None), (112.83, None, None), (40.64, None, None)] | 14 | 9 | 9 |
10.1002_anie.201700417 | CCCCc1ccc(N(C)C)cc1 | 5 | 5 | [0.11930102 0.74765631 0.30708965 0.78828129] | [0.07622009 0.7910157 0.92126895 0.85000001] | 1H NMR | 400 MHz | CDCl3 | 7.13 (d, J = 8.6 Hz, 2H), 6.76 (d, J = 8.6 Hz, 2H), 2.97 (s, 6H), 2.59 (t, J = 7.5 Hz, 2H), 1.67-1.57 (m, 2H), 1.42 (dq, J = 14.6, 7.3 Hz, 2H), 0.99 (t, J = 7.3 Hz, 3H) | null | [('d', ['8.6Hz'], '2H', 7.13, 7.13), ('d', ['8.6Hz'], '2H', 6.76, 6.76), ('s', [], '6H', 2.97, 2.97), ('t', ['7.5Hz'], '2H', 2.59, 2.59), ('m', [], '2H', 1.67, 1.57), ('dq', ['14.6Hz', '7.3Hz'], '2H', 1.42, 1.42), ('t', ['7.3Hz'], '3H', 0.99, 0.99)] | 19 | 7 | 19 |
10.1002_anie.201700417 | CCCCc1ccc(N(C)C)cc1 | 5 | 5 | [0.11930102 0.74765631 0.30708965 0.78828129] | [0.07622009 0.7910157 0.92126895 0.85000001] | 13C NMR | 101 MHz | CDCl3 | 148.95, 131.26, 129.00, 113.04, 41.02, 34.66, 34.07, 22.44, 14.08 | null | [(148.95, None, None), (131.26, None, None), (129.0, None, None), (113.04, None, None), (41.02, None, None), (34.66, None, None), (34.07, None, None), (22.44, None, None), (14.08, None, None)] | 12 | 9 | 9 |
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