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_ja909642h | O(C(=O)/C=C/N1C(=O)c2ccccc2C1=O)CC | 1 | 1 | [0.38860689 0.76875004 0.57102548 0.83593757] | [0.09452601 0.87968753 0.54006963 0.89218756] | 1H NMR | not_known | CDCl3 | 1.34 (t, J = 7.2 Hz, 3H), 4.27 (q, J = 7.2 Hz, 2H), 6.98 (d, J = 14.8 Hz, 1H), 7.79-7.84 (m, 2H), 7.93-7.97 (m, 2H), 7.94 (d, J = 14.8 Hz, 1H) | null | [('t', ['7.2Hz'], '3H', 1.34, 1.34), ('q', ['7.2Hz'], '2H', 4.27, 4.27), ('d', ['14.8Hz'], '1H', 6.98, 6.98), ('m', [], '2H', 7.84, 7.79), ('m', [], '2H', 7.97, 7.93), ('d', ['14.8Hz'], '1H', 7.94, 7.94)] | 11 | 6 | 11 |
10.1021_ja909642h | O(C(=O)/C=C/N1C(=O)c2ccccc2C1=O)CC | 1 | 1 | [0.38860689 0.76875004 0.57102548 0.83593757] | [0.09452601 0.87968753 0.54006963 0.89218756] | 13C NMR | not_known | CDCl3 | 14.3, 60.6, 108.8, 124.2, 130.9, 131.4, 135.1, 165.5, 167.0 | null | [(14.3, None, None), (60.6, None, None), (108.8, None, None), (124.2, None, None), (130.9, None, None), (131.4, None, None), (135.1, None, None), (165.5, None, None), (167.0, None, None)] | 13 | 9 | 9 |
10.1021_ja909642h | CC(C)(C)OC(=O)C=CN1C(=O)c2ccccc2C1=O | 2 | 2 | [0.3753401 0.19921877 0.57765893 0.26640626] | [0.09452601 0.28398439 0.90545962 0.36953126] | 1H NMR | not_known | CDCl3 | 1.53 (s, 9H), 6.88 (d, J = 14.8 Hz, 1H), 7.78-7.83 (m, 2H), 7.84 (d, J = 14.8 Hz, 1H), 7.92-7.86 (m, 2H) | null | [('s', [], '9H', 1.53, 1.53), ('d', ['14.8Hz'], '1H', 6.88, 6.88), ('m', [], '2H', 7.83, 7.78), ('d', ['14.8Hz'], '1H', 7.84, 7.84), ('m', [], '2H', 7.92, 7.86)] | 15 | 5 | 15 |
10.1021_ja909642h | CC(C)(C)OC(=O)C=CN1C(=O)c2ccccc2C1=O | 2 | 2 | [0.3753401 0.19921877 0.57765893 0.26640626] | [0.09452601 0.28398439 0.90545962 0.36953126] | 13C NMR | not_known | CDCl3 | 28.2, 80.7, 110.7, 124.1, 130.1, 131.4, 135.0, 165.5, 166.3 | null | [(28.2, None, None), (80.7, None, None), (110.7, None, None), (124.1, None, None), (130.1, None, None), (131.4, None, None), (135.0, None, None), (165.5, None, None), (166.3, None, None)] | 15 | 9 | 9 |
10.1021_ja909642h | Cc1cccc(C)c1OC(=O)/C=C/N1C(=O)c2ccccc2C1=O | 2 | 2 | [0.36373163 0.64687501 0.58926735 0.71875007] | [0.09397322 0.73750004 0.90545962 0.84765632] | 1H NMR | not_known | CDCl3 | 2.18 (s, 6H), 7.04-7.10 (m, 3H), 7.23 (d, J = 14.7 Hz, 1H), 7.81-7.86 (m, 2H), 7.96-8.00 (m, 2H), 8.16 (d, J = 14.7 Hz, 1H) | null | [('s', [], '6H', 2.18, 2.18), ('m', [], '3H', 7.1, 7.04), ('d', ['14.7Hz'], '1H', 7.23, 7.23), ('m', [], '2H', 7.86, 7.81), ('m', [], '2H', 8.0, 7.96), ('d', ['14.7Hz'], '1H', 8.16, 8.16)] | 15 | 7 | 15 |
10.1021_ja909642h | Cc1cccc(C)c1OC(=O)/C=C/N1C(=O)c2ccccc2C1=O | 2 | 2 | [0.36373163 0.64687501 0.58926735 0.71875007] | [0.09397322 0.73750004 0.90545962 0.84765632] | 13C NMR | not_known | CDCl3 | 16.3, 107.3, 124.4, 125.8, 128.5, 130.3, 131.4, 132.4, 135.3, 148.1, 164.8, 165.4 | null | [(16.3, None, None), (107.3, None, None), (124.4, None, None), (125.8, None, None), (128.5, None, None), (130.3, None, None), (131.4, None, None), (132.4, None, None), (135.3, None, None), (148.1, None, None), (164.8, None, None), (165.4, None, None)] | 19 | 12 | 12 |
10.1021_ja909642h | O(C(=O)C[C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)CC | 4 | 4 | [0.3786568 0.17500001 0.56052261 0.24101564] | [0.09397322 0.26093751 0.90545962 0.39531253] | 1H NMR | not_known | CDCl3 | 1.14 (t, J = 7.1 Hz, 3H), 3.24 (dd, J = 16.4, 5.7 Hz, 1H), 3.78 (dd, J = 16.4, 10.2 Hz, 1H), 4.03-4.12 (m, 2H), 5.83 (dd, J = 10.2, 5.7 Hz, 1H), 7.25-7.35 (m, 3H), 7.53 (d, J = 7.5 Hz, 2H), 7.65-7.71 (m, 2H), 7.77-7.84 (m, 2H) | null | [('t', ['7.1Hz'], '3H', 1.14, 1.14), ('dd', ['16.4Hz', '5.7Hz'], '1H', 3.24, 3.24), ('dd', ['16.4Hz', '10.2Hz'], '1H', 3.78, 3.78), ('m', [], '2H', 4.12, 4.03), ('dd', ['10.2Hz', '5.7Hz'], '1H', 5.83, 5.83), ('m', [], '3H', 7.35, 7.25), ('d', ['7.5Hz'], '2H', 7.53, 7.53), ('m', [], '2H', 7.71, 7.65), ('m', [], '2H', 7.... | 17 | 9 | 17 |
10.1021_ja909642h | c1([C@@H](CC(=O)OC(C)(C)C)N2C(=O)c3ccccc3C2=O)ccccc1 | 4 | 4 | [0.36704835 0.41250001 0.56936717 0.47812502] | [0.09342044 0.50078128 0.90601242 0.65703128] | 1H NMR | not_known | CDCl3 | 1.31 (s, 9H), 3.17 (dd, J = 15.8, 6.0 Hz, 1H), 3.65 (dd, J = 15.8, 10.2 Hz, 1H), 5.78 (dd, J = 10.2, 6.0 Hz, 1H), 7.24-7.29 (m, 1H), 7.30-7.35 (m, 2H), 7.51-7.55 (m, 2H), 7.65-7.70 (m, 2H), 7.78-7.85 (m, 2H) | null | [('s', [], '9H', 1.31, 1.31), ('dd', ['15.8Hz', '6.0Hz'], '1H', 3.17, 3.17), ('dd', ['15.8Hz', '10.2Hz'], '1H', 3.65, 3.65), ('dd', ['10.2Hz', '6.0Hz'], '1H', 5.78, 5.78), ('m', [], '1H', 7.29, 7.24), ('m', [], '2H', 7.35, 7.3), ('m', [], '2H', 7.55, 7.51), ('m', [], '2H', 7.7, 7.65), ('m', [], '2H', 7.85, 7.78)] | 21 | 8 | 21 |
10.1021_ja909642h | c1([C@@H](CC(=O)OC(C)(C)C)N2C(=O)c3ccccc3C2=O)ccccc1 | 4 | 4 | [0.36704835 0.41250001 0.56936717 0.47812502] | [0.09342044 0.50078128 0.90601242 0.65703128] | 13C NMR | not_known | CDCl3 | 27.8, 37.4, 51.2, 81.0, 123.2, 127.8, 128.0, 128.6, 131.8, 133.9, 138.6, 168.0, 169.7 | null | [(27.8, None, None), (37.4, None, None), (51.2, None, None), (81.0, None, None), (123.2, None, None), (127.8, None, None), (128.0, None, None), (128.6, None, None), (131.8, None, None), (133.9, None, None), (138.6, None, None), (168.0, None, None), (169.7, None, None)] | 21 | 13 | 13 |
10.1021_ja909642h | c1([C@@H](CC(=O)Oc2c(C)cccc2C)N2C(=O)c3ccccc3C2=O)ccccc1 | 5 | 5 | [0.36649555 0.17216798 0.59313683 0.24492189] | [0.09342044 0.26289063 0.90711793 0.44179689] | 1H NMR | not_known | CDCl3 | 1.99 (s, 6H), 3.64 (dd, J = 16.8, 6.2 Hz, 1H), 4.14 (dd, J = 16.8, 9.8 Hz, 1H), 5.98 (dd, J = 9.8, 6.2 Hz, 1H), 6.95-7.03 (m, 3H), 7.32 (t, J = 7.6 Hz, 1H), 7.38 (t, J = 7.6 Hz, 2H), 7.65 (d, J = 7.6 Hz, 2H), 7.65-7.70 (m, 2H), 7.78-7.85 (m, 2H) | null | [('s', [], '6H', 1.99, 1.99), ('dd', ['16.8Hz', '6.2Hz'], '1H', 3.64, 3.64), ('dd', ['16.8Hz', '9.8Hz'], '1H', 4.14, 4.14), ('dd', ['9.8Hz', '6.2Hz'], '1H', 5.98, 5.98), ('m', [], '3H', 7.03, 6.95), ('t', ['7.6Hz'], '1H', 7.32, 7.32), ('t', ['7.6Hz'], '2H', 7.38, 7.38), ('d', ['7.6Hz'], '2H', 7.65, 7.65), ('m', [], '2H... | 21 | 10 | 21 |
10.1021_ja909642h | c1([C@@H](CC(=O)Oc2c(C)cccc2C)N2C(=O)c3ccccc3C2=O)ccccc1 | 5 | 5 | [0.36649555 0.17216798 0.59313683 0.24492189] | [0.09342044 0.26289063 0.90711793 0.44179689] | 13C NMR | not_known | CDCl3 | 16.1, 35.6, 51.0, 123.3, 125.9, 127.9, 128.3, 128.5, 128.8, 129.9, 131.8, 134.0, 138.4, 147.9, 168.0, 168.4 | null | [(16.1, None, None), (35.6, None, None), (51.0, None, None), (123.3, None, None), (125.9, None, None), (127.9, None, None), (128.3, None, None), (128.5, None, None), (128.8, None, None), (129.9, None, None), (131.8, None, None), (134.0, None, None), (138.4, None, None), (147.9, None, None), (168.0, None, None), (168.4,... | 25 | 16 | 16 |
10.1021_ja909642h | Cc1ccc([C@@H](CC(=O)Oc2c(C)cccc2C)N2C(=O)c3ccccc3C2=O)cc1 | 5 | 5 | [0.35986215 0.68984376 0.58208116 0.80390629] | [0.09452601 0.82500003 0.90601242 0.91093753] | 1H NMR | not_known | CDCl3 | 1.97 (s, 6H), 2.32 (s, 3H), 3.58 (dd, J = 16.7, 6.2 Hz, 1H), 4.11 (dd, J = 16.7, 10.0 Hz, 1H), 5.92 (dd, J = 10.0, 6.2 Hz, 1H), 6.94-7.00 (m, 3H), 7.16 (d, J = 8.0 Hz, 2H), 7.51 (d, J = 8.1 Hz, 2H), 7.63-7.68 (m, 2H), 7.77-7.82 (m, 2H) | null | [('s', [], '6H', 1.97, 1.97), ('s', [], '3H', 2.32, 2.32), ('dd', ['16.7Hz', '6.2Hz'], '1H', 3.58, 3.58), ('dd', ['16.7Hz', '10.0Hz'], '1H', 4.11, 4.11), ('dd', ['10.0Hz', '6.2Hz'], '1H', 5.92, 5.92), ('m', [], '3H', 7.0, 6.94), ('d', ['8.0Hz'], '2H', 7.16, 7.16), ('d', ['8.1Hz'], '2H', 7.51, 7.51), ('m', [], '2H', 7.6... | 23 | 10 | 23 |
10.1021_ja909642h | Cc1ccc([C@@H](CC(=O)Oc2c(C)cccc2C)N2C(=O)c3ccccc3C2=O)cc1 | 5 | 5 | [0.35986215 0.68984376 0.58208116 0.80390629] | [0.09452601 0.82500003 0.90601242 0.91093753] | 13C NMR | not_known | CDCl3 | 16.1, 21.0, 35.6, 50.7, 123.2, 125.9, 127.8, 128.5, 129.4, 130.0, 131.8, 134.0, 135.4, 138.2, 147.9, 168.0, 168.5 | null | [(16.1, None, None), (21.0, None, None), (35.6, None, None), (50.7, None, None), (123.2, None, None), (125.9, None, None), (127.8, None, None), (128.5, None, None), (129.4, None, None), (130.0, None, None), (131.8, None, None), (134.0, None, None), (135.4, None, None), (138.2, None, None), (147.9, None, None), (168.0, ... | 26 | 17 | 17 |
10.1021_ja909642h | Cc1ccccc1[C@H](CC(=O)Oc1c(C)cccc1C)N1C(=O)c2ccccc2C1=O | 6 | 6 | [0.35986215 0.16972657 0.58208116 0.27089845] | [0.09397322 0.28593751 0.90656513 0.46718751] | 1H NMR | not_known | CDCl3 | 1.96 (s, 6H), 2.57 (s, 3H), 3.61 (dd, J = 16.8, 6.8 Hz, 1H), 3.99 (dd, J = 16.8, 9.4 Hz, 1H), 6.18 (dd, J = 9.4, 6.8 Hz, 1H), 6.95-7.00 (m, 3H), 7.17 (dd, J = 7.5, 1.4 Hz, 1H), 7.20 (td, J = 7.5, 1.4 Hz, 1H), 7.23 (td, J = 7.5, 1.4 Hz, 1H), 7.67-7.70 (m, 2H), 7.78-7.82 (m, 2H), 7.89 (dd, J = 7.4, 1.4 Hz, 1H) | null | [('s', [], '6H', 1.96, 1.96), ('s', [], '3H', 2.57, 2.57), ('dd', ['16.8Hz', '6.8Hz'], '1H', 3.61, 3.61), ('dd', ['16.8Hz', '9.4Hz'], '1H', 3.99, 3.99), ('dd', ['9.4Hz', '6.8Hz'], '1H', 6.18, 6.18), ('m', [], '3H', 7.0, 6.95), ('dd', ['7.5Hz', '1.4Hz'], '1H', 7.17, 7.17), ('td', ['7.5Hz', '1.4Hz'], '1H', 7.2, 7.2), ('t... | 23 | 12 | 23 |
10.1021_ja909642h | Cc1ccccc1[C@H](CC(=O)Oc1c(C)cccc1C)N1C(=O)c2ccccc2C1=O | 6 | 6 | [0.35986215 0.16972657 0.58208116 0.27089845] | [0.09397322 0.28593751 0.90656513 0.46718751] | 13C NMR | not_known | CDCl3 | 16.0, 19.6, 36.2, 47.7, 123.2, 125.9, 126.4, 128.1, 128.3, 128.5, 130.0, 130.8, 131.7, 134.0, 136.3, 136.8, 147.9, 168.3, 168.4 | null | [(16.0, None, None), (19.6, None, None), (36.2, None, None), (47.7, None, None), (123.2, None, None), (125.9, None, None), (126.4, None, None), (128.1, None, None), (128.3, None, None), (128.5, None, None), (130.0, None, None), (130.8, None, None), (131.7, None, None), (134.0, None, None), (136.3, None, None), (136.8, ... | 26 | 19 | 19 |
10.1021_ja909642h | Cc1cc(C)cc([C@@H](CC(=O)Oc2c(C)cccc2C)N2C(=O)c3ccccc3C2=O)c1 | 6 | 6 | [0.35986215 0.50390629 0.58208116 0.60078129] | [0.09397322 0.61875006 0.90656513 0.77578126] | 1H NMR | not_known | CDCl3 | 1.97 (s, 6H), 2.29 (s, 6H), 3.57 (dd, J = 16.7, 6.2 Hz, 1H), 4.09 (dd, J = 16.7, 10.0 Hz, 1H), 5.87 (dd, J = 10.0, 6.2 Hz, 1H), 6.92 (s, 1H), 6.92-7.00 (m, 3H), 7.21 (s, 2H), 7.62-7.67 (m, 2H), 7.75-7.81 (m, 2H) | null | [('s', [], '6H', 1.97, 1.97), ('s', [], '6H', 2.29, 2.29), ('dd', ['16.7Hz', '6.2Hz'], '1H', 3.57, 3.57), ('dd', ['16.7Hz', '10.0Hz'], '1H', 4.09, 4.09), ('dd', ['10.0Hz', '6.2Hz'], '1H', 5.87, 5.87), ('s', [], '1H', 6.92, 6.92), ('m', [], '3H', 7.0, 6.92), ('s', [], '2H', 7.21, 7.21), ('m', [], '2H', 7.67, 7.62), ('m'... | 25 | 10 | 25 |
10.1021_ja909642h | Cc1cc(C)cc([C@@H](CC(=O)Oc2c(C)cccc2C)N2C(=O)c3ccccc3C2=O)c1 | 6 | 6 | [0.35986215 0.50390629 0.58208116 0.60078129] | [0.09397322 0.61875006 0.90656513 0.77578126] | 13C NMR | not_known | CDCl3 | 16.0, 21.3, 35.6, 50.9, 123.2, 125.6, 125.8, 128.5, 129.9, 130.0, 131.8, 133.9, 138.2, 138.4, 147.9, 168.1, 168.5 | null | [(16.0, None, None), (21.3, None, None), (35.6, None, None), (50.9, None, None), (123.2, None, None), (125.6, None, None), (125.8, None, None), (128.5, None, None), (129.9, None, None), (130.0, None, None), (131.8, None, None), (133.9, None, None), (138.2, None, None), (138.4, None, None), (147.9, None, None), (168.1, ... | 27 | 17 | 17 |
10.1021_ja909642h | O(c1ccc([C@@H](CC(=O)Oc2c(C)cccc2C)N2C(=O)c3ccccc3C2=O)cc1)C | 7 | 7 | [0.35986215 0.07832032 0.58208116 0.1966797 ] | [0.09452601 0.21484377 0.90601242 0.39375001] | 1H NMR | not_known | CDCl3 | 1.97 (s, 6H), 3.60 (dd, J = 16.7, 6.4 Hz, 1H), 3.77 (s, 3H), 4.07 (dd, J = 16.7, 9.8 Hz, 1H), 5.91 (dd, J = 9.8, 6.4 Hz, 1H), 6.88 (d, J = 8.8 Hz, 2H), 6.94-7.00 (m, 3H), 7.57 (d, J = 8.8 Hz, 2H), 7.63-7.68 (m, 2H), 7.77-7.82 (m, 2H) | null | [('s', [], '6H', 1.97, 1.97), ('dd', ['16.7Hz', '6.4Hz'], '1H', 3.6, 3.6), ('s', [], '3H', 3.77, 3.77), ('dd', ['16.7Hz', '9.8Hz'], '1H', 4.07, 4.07), ('dd', ['9.8Hz', '6.4Hz'], '1H', 5.91, 5.91), ('d', ['8.8Hz'], '2H', 6.88, 6.88), ('m', [], '3H', 7.0, 6.94), ('d', ['8.8Hz'], '2H', 7.57, 7.57), ('m', [], '2H', 7.68, 7... | 23 | 10 | 23 |
10.1021_ja909642h | O(c1ccc([C@@H](CC(=O)Oc2c(C)cccc2C)N2C(=O)c3ccccc3C2=O)cc1)C | 7 | 7 | [0.35986215 0.07832032 0.58208116 0.1966797 ] | [0.09452601 0.21484377 0.90601242 0.39375001] | 13C NMR | not_known | CDCl3 | 16.1, 35.8, 50.4, 55.2, 114.1, 123.2, 125.9, 128.5, 129.3, 130.0, 130.6, 131.8, 134.0, 147.9, 159.5, 168.0, 168.4 | null | [(16.1, None, None), (35.8, None, None), (50.4, None, None), (55.2, None, None), (114.1, None, None), (123.2, None, None), (125.9, None, None), (128.5, None, None), (129.3, None, None), (130.0, None, None), (130.6, None, None), (131.8, None, None), (134.0, None, None), (147.9, None, None), (159.5, None, None), (168.0, ... | 26 | 17 | 17 |
10.1021_ja909642h | Cc1cccc(C)c1OC(=O)C[C@H](c1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O | 7 | 7 | [0.36152051 0.43437503 0.58484507 0.55234377] | [0.09452601 0.57109378 0.90545962 0.70390628] | 1H NMR | not_known | CDCl3 | 1.98 (s, 6H), 3.57 (dd, J = 16.8, 6.5 Hz, 1H), 4.05 (dd, J = 16.8, 9.9 Hz, 1H), 5.86 (dd, J = 9.9, 6.5 Hz, 1H), 5.926 (d, J = 1.3 Hz, 1H), 5.931 (d, J = 1.3 Hz, 1H), 6.77 (d, J = 8.0 Hz, 1H), 6.94-7.00 (m, 3H), 7.09 (dd, J = 8.0, 1.8 Hz, 1H), 7.16 (d, J = 1.8 Hz , 1H), 7.64-7.69 (m, 2H), 7.77-7.82 (m, 2H) | null | [('s', [], '6H', 1.98, 1.98), ('dd', ['16.8Hz', '6.5Hz'], '1H', 3.57, 3.57), ('dd', ['16.8Hz', '9.9Hz'], '1H', 4.05, 4.05), ('dd', ['9.9Hz', '6.5Hz'], '1H', 5.86, 5.86), ('d', ['1.3Hz'], '1H', 5.93, 5.93), ('d', ['1.3Hz'], '1H', 5.93, 5.93), ('d', ['8.0Hz'], '1H', 6.77, 6.77), ('m', [], '3H', 7.0, 6.94), ('dd', ['8.0Hz... | 21 | 11 | 21 |
10.1021_ja909642h | Cc1cccc(C)c1OC(=O)C[C@H](c1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O | 7 | 7 | [0.36152051 0.43437503 0.58484507 0.55234377] | [0.09452601 0.57109378 0.90545962 0.70390628] | 13C NMR | not_known | CDCl3 | 16.1, 35.8, 50.8, 101.2, 108.3, 108.5, 121.2, 123.3, 125.9, 128.5, 129.9, 131.4, 132.2, 134.0, 147.5, 147.88, 147.93, 168.0, 168.3 | null | [(16.1, None, None), (35.8, None, None), (50.8, None, None), (101.2, None, None), (108.3, None, None), (108.5, None, None), (121.2, None, None), (123.3, None, None), (125.9, None, None), (128.5, None, None), (129.9, None, None), (131.4, None, None), (132.2, None, None), (134.0, None, None), (147.5, None, None), (147.88... | 26 | 19 | 19 |
10.1021_ja909642h | O([Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)=CC([C@H](N2C(=O)C3C(=CC=CC=3)C2=O)CC(OC2C(C)=CC=CC=2C)=O)=CC=1 | 8 | 8 | [0.34880648 0.07871094 0.59313683 0.19765626] | [0.09342044 0.21484377 0.90601242 0.41953127] | 1H NMR | not_known | CDCl3 | 0.18 (s, 6H), 0.205 (s, 3H), 0.210 (s, 3H), 0.97 (s, 9H), 0.98 (s, 9H), 1.98 (s, 6H), 3.55 (dd, J = 16.7, 6.4 Hz, 1H), 4.05 (dd, J = 16.7, 9.9 Hz, 1H), 5.82 (dd, J = 9.9, 6.4 Hz, 1H), 6.78 (d, J = 8.3 Hz, 1H), 6.94-7.00 (m, 3H), 7.06 (dd, J = 8.3, 2.2 Hz, 1H), 7.16 (d, J = 2.2 Hz, 1H), 7.66-7.70 (m, 2H), 7.78-7.84 (m, ... | null | [('s', [], '6H', 0.18, 0.18), ('s', [], '3H', 0.2, 0.2), ('s', [], '3H', 0.21, 0.21), ('s', [], '9H', 0.97, 0.97), ('s', [], '9H', 0.98, 0.98), ('s', [], '6H', 1.98, 1.98), ('dd', ['16.7Hz', '6.4Hz'], '1H', 3.55, 3.55), ('dd', ['16.7Hz', '9.9Hz'], '1H', 4.05, 4.05), ('dd', ['9.9Hz', '6.4Hz'], '1H', 5.82, 5.82), ('d', [... | 49 | 14 | 49 |
10.1021_ja909642h | O([Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)=CC([C@H](N2C(=O)C3C(=CC=CC=3)C2=O)CC(OC2C(C)=CC=CC=2C)=O)=CC=1 | 8 | 8 | [0.34880648 0.07871094 0.59313683 0.19765626] | [0.09342044 0.21484377 0.90601242 0.41953127] | 13C NMR | not_known | CDCl3 | -4.2,-4.15,-4.12, 16.1, 18.38, 18.44, 25.88, 25.92, 35.9, 50.7, 120.7, 120.9, 121.0, 123.2, 125.9, 128.5, 130.0, 131.5, 131.9, 133.9, 146.9, 147.0, 148.0, 168.0, 168.5 | null | [(-4.2, None, None), (-4.15, None, None), (-4.12, None, None), (16.1, None, None), (18.38, None, None), (18.44, None, None), (25.88, None, None), (25.92, None, None), (35.9, None, None), (50.7, None, None), (120.7, None, None), (120.9, None, None), (121.0, None, None), (123.2, None, None), (125.9, None, None), (128.5, ... | 37 | 24 | 25 |
10.1021_ja909642h | Cc1cccc(C)c1OC(=O)C[C@H](c1ccc(O)cc1)N1C(=O)c2ccccc2C1=O | 8 | 8 | [0.36152051 0.45859377 0.58539788 0.57578127] | [0.09452601 0.59453128 0.90601242 0.75234376] | 1H NMR | not_known | CDCl3 | 1.96 (s, 6H), 3.60 (dd, J = 16.7, 6.6 Hz, 1H), 4.04 (dd, J = 16.7, 9.8 Hz, 1H), 5.79 (br s, 1H), 5.89 (dd, J = 9.8, 6.6 Hz, 1H), 6.77 (d, J = 8.6 Hz, 2H), 6.94-7.00 (m, 3H), 7.47 (d, J = 8.6 Hz, 2H), 7.64-7.68 (m, 2H), 7.77-7.82 (m, 2H) | null | [('s', [], '6H', 1.96, 1.96), ('dd', ['16.7Hz', '6.6Hz'], '1H', 3.6, 3.6), ('dd', ['16.7Hz', '9.8Hz'], '1H', 4.04, 4.04), ('brs', [], '1H', 5.79, 5.79), ('dd', ['9.8Hz', '6.6Hz'], '1H', 5.89, 5.89), ('d', ['8.6Hz'], '2H', 6.77, 6.77), ('m', [], '3H', 7.0, 6.94), ('d', ['8.6Hz'], '2H', 7.47, 7.47), ('m', [], '2H', 7.68,... | 21 | 10 | 21 |
10.1021_ja909642h | Cc1cccc(C)c1OC(=O)C[C@H](c1ccc(O)cc1)N1C(=O)c2ccccc2C1=O | 8 | 8 | [0.36152051 0.45859377 0.58539788 0.57578127] | [0.09452601 0.59453128 0.90601242 0.75234376] | 13C NMR | not_known | CDCl3 | 16.1, 35.8, 50.5, 115.6, 123.3, 125.9, 128.5, 129.4, 129.9, 130.3, 131.7, 134.1, 147.9, 155.9, 168.3, 168.6 | null | [(16.1, None, None), (35.8, None, None), (50.5, None, None), (115.6, None, None), (123.3, None, None), (125.9, None, None), (128.5, None, None), (129.4, None, None), (129.9, None, None), (130.3, None, None), (131.7, None, None), (134.1, None, None), (147.9, None, None), (155.9, None, None), (168.3, None, None), (168.6,... | 25 | 16 | 16 |
10.1021_ja909642h | Cc1cccc(C)c1OC(=O)C[C@H](c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O | 8 | 9 | [0.35820379 0.78906257 0.58208116 0.90781256] | [0.09452601 0.07246094 0.90601242 0.25351565] | 1H NMR | not_known | CDCl3 | 1.97 (s, 6H), 3.62 (dd, J = 16.7, 6.7 Hz, 1H), 4.05 (dd, J = 16.7, 9.5 Hz, 1H), 5.93 (dd, J = 9.5, 6.7 Hz, 1H), 6.95-7.01 (m, 3H), 7.02-7.07 (m, 2H), 7.60-7.65 (m, 2H), 7.65-7.72 (m, 2H), 7.78-7.83 (m, 2H) | null | [('s', [], '6H', 1.97, 1.97), ('dd', ['16.7Hz', '6.7Hz'], '1H', 3.62, 3.62), ('dd', ['16.7Hz', '9.5Hz'], '1H', 4.05, 4.05), ('dd', ['9.5Hz', '6.7Hz'], '1H', 5.93, 5.93), ('m', [], '3H', 7.01, 6.95), ('m', [], '2H', 7.07, 7.02), ('m', [], '2H', 7.65, 7.6), ('m', [], '2H', 7.72, 7.65), ('m', [], '2H', 7.83, 7.78)] | 20 | 9 | 20 |
10.1021_ja909642h | Cc1cccc(C)c1OC(=O)C[C@H](c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O | 8 | 9 | [0.35820379 0.78906257 0.58208116 0.90781256] | [0.09452601 0.07246094 0.90601242 0.25351565] | 13C NMR | not_known | CDCl3 | 16.1, 35.8, 50.3, 115.7 (d, JF-C = 22 Hz), 123.3, 126.0, 128.5, 129.89 (d, JF-C = 8 Hz), 129.93, 131.7, 134.1, 134.3 (d, JF-C = 3 Hz), 147.9, 162.6 (d, JF-C = 247 Hz), 168.0, 168.3 | null | [(16.1, None, None), (35.8, None, None), (50.3, None, None), (115.7, 'd', 22.0), (123.3, None, None), (126.0, None, None), (128.5, None, None), (129.89, 'd', 8.0), (129.93, None, None), (131.7, None, None), (134.1, None, None), (134.3, 'd', 3.0), (147.9, None, None), (162.6, 'd', 247.0), (168.0, None, None), (168.3, No... | 25 | 16 | 16 |
10.1021_ja909642h | Cc1cccc(C)c1OC(=O)C[C@H](c1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O | 9 | 9 | [0.35930937 0.26835939 0.58208116 0.38632815] | [0.09397322 0.40546876 0.90656513 0.56171879] | 1H NMR | not_known | CDCl3 | 1.97 (s, 6H), 3.60 (dd, J = 16.9, 6.6 Hz, 1H), 4.05 (dd, J = 16.9, 9.6 Hz, 1H), 5.91 (dd, J = 9.6, 6.6 Hz, 1H), 6.94-7.02 (m, 3H), 7.48 (d, J = 8.8 Hz, 2H), 7.51 (d, J = 8.8 Hz, 2H), 7.65-7.72 (m, 2H), 7.78-7.84 (m, 2H) | null | [('s', [], '6H', 1.97, 1.97), ('dd', ['16.9Hz', '6.6Hz'], '1H', 3.6, 3.6), ('dd', ['16.9Hz', '9.6Hz'], '1H', 4.05, 4.05), ('dd', ['9.6Hz', '6.6Hz'], '1H', 5.91, 5.91), ('m', [], '3H', 7.02, 6.94), ('d', ['8.8Hz'], '2H', 7.48, 7.48), ('d', ['8.8Hz'], '2H', 7.51, 7.51), ('m', [], '2H', 7.72, 7.65), ('m', [], '2H', 7.84, ... | 20 | 9 | 20 |
10.1021_ja909642h | Cc1cccc(C)c1OC(=O)C[C@H](c1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O | 9 | 9 | [0.35930937 0.26835939 0.58208116 0.38632815] | [0.09397322 0.40546876 0.90656513 0.56171879] | 13C NMR | not_known | CDCl3 | 16.1, 35.4, 50.3, 122.5, 123.4, 125.9, 128.5, 129.7, 129.9, 131.6, 131.9, 134.1, 137.3, 147.8, 167.9, 168.1 | null | [(16.1, None, None), (35.4, None, None), (50.3, None, None), (122.5, None, None), (123.4, None, None), (125.9, None, None), (128.5, None, None), (129.7, None, None), (129.9, None, None), (131.6, None, None), (131.9, None, None), (134.1, None, None), (137.3, None, None), (147.8, None, None), (167.9, None, None), (168.1,... | 25 | 16 | 16 |
10.1021_ja909642h | C(c1ccc([C@@H](CC(=O)Oc2c(C)cccc2C)N2C(=O)c3ccccc3C2=O)cc1)(F)(F)F | 9 | 9 | [0.35765101 0.60078129 0.57987004 0.71875007] | [0.09286765 0.73789068 0.90656513 0.91875003] | 1H NMR | not_known | CDCl3 | 1.97 (s, 6H), 3.66 (dd, J = 16.8, 6.6 Hz, 1H), 4.08 (dd, J = 16.8, 9.6 Hz, 1H), 6.00 (dd, J = 9.6, 6.6 Hz, 1H), 6.95-7.02 (m, 3H), 7.63 (d, J = 8.2 Hz, 2H), 7.67-7.73 (m, 2H), 7.76 (d, J = 8.2 Hz, 2H), 7.80-7.85 (m, 2H) | null | [('s', [], '6H', 1.97, 1.97), ('dd', ['16.8Hz', '6.6Hz'], '1H', 3.66, 3.66), ('dd', ['16.8Hz', '9.6Hz'], '1H', 4.08, 4.08), ('dd', ['9.6Hz', '6.6Hz'], '1H', 6.0, 6.0), ('m', [], '3H', 7.02, 6.95), ('d', ['8.2Hz'], '2H', 7.63, 7.63), ('m', [], '2H', 7.73, 7.67), ('d', ['8.2Hz'], '2H', 7.76, 7.76), ('m', [], '2H', 7.85, ... | 20 | 9 | 20 |
10.1021_ja909642h | Cc1cccc(C)c1OC(=O)C[C@H](c1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O | 10 | 10 | [0.35930937 0.10000001 0.5815284 0.22304689] | [0.09397322 0.23867189 0.90656513 0.41914063] | 1H NMR | not_known | CDCl3 | 1.97 (s, 6H), 3.73 (dd, J = 16.8, 6.3 Hz, 1H), 4.23 (dd, J = 16.8, 9.9 Hz, 1H), 6.13 (dd, J = 9.9, 6.3 Hz, 1H), 6.94-7.00 (m, 3H), 7.43-7.50 (m, 2H), 7.64-7.69 (m, 2H), 7.74 (dd, J = 8.5, 1.8 Hz, 1H), 7.77-7.87 (m, 5H), 8.08 (s, 1H) | null | [('s', [], '6H', 1.97, 1.97), ('dd', ['16.8Hz', '6.3Hz'], '1H', 3.73, 3.73), ('dd', ['16.8Hz', '9.9Hz'], '1H', 4.23, 4.23), ('dd', ['9.9Hz', '6.3Hz'], '1H', 6.13, 6.13), ('m', [], '3H', 7.0, 6.94), ('m', [], '2H', 7.5, 7.43), ('m', [], '2H', 7.69, 7.64), ('dd', ['8.5Hz', '1.8Hz'], '1H', 7.74, 7.74), ('m', [], '5H', 7.8... | 23 | 14 | 23 |
10.1021_ja909642h | Cc1cccc(C)c1OC(=O)C[C@H](c1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O | 10 | 10 | [0.35930937 0.10000001 0.5815284 0.22304689] | [0.09397322 0.23867189 0.90656513 0.41914063] | 13C NMR | not_known | CDCl3 | 16.1, 35.6, 51.1, 123.3, 125.5, 125.9, 126.38, 126.40, 127.1, 127.6, 128.2, 128.5, 128.8, 130.0, 131.8, 133.1, 133.2, 134.1, 135.7, 147.9, 168.1, 168.4 | null | [(16.1, None, None), (35.6, None, None), (51.1, None, None), (123.3, None, None), (125.5, None, None), (125.9, None, None), (126.38, None, None), (126.4, None, None), (127.1, None, None), (127.6, None, None), (128.2, None, None), (128.5, None, None), (128.8, None, None), (130.0, None, None), (131.8, None, None), (133.1... | 29 | 22 | 22 |
10.1021_ja909642h | Cc1cccc(C)c1OC(=O)C[C@H](C1=CCCCC1)N1C(=O)c2ccccc2C1=O | 10 | 10 | [0.35930937 0.45703129 0.5815284 0.55390629] | [0.09452601 0.57109378 0.90767073 0.72890626] | 1H NMR | not_known | CDCl3 | 1.52-1.68 (m, 4H), 2.00-2.10 (m, 4H), 2.03 (s, 6H), 3.36 (dd, J = 16.6, 6.0 Hz, 1H), 3.77 (dd, J = 16.6, 9.8 Hz, 1H), 5.23 (dd, J = 9.8, 6.0 Hz, 1H), 6.92 (br s, 1H), 6.95-7.03 (m, 3H), 7.67-7.73 (m, 2H), 7.79-7.84 (m, 2H) | null | [('m', [], '4H', 1.68, 1.52), ('m', [], '4H', 2.1, 2.0), ('s', [], '6H', 2.03, 2.03), ('dd', ['16.6Hz', '6.0Hz'], '1H', 3.36, 3.36), ('dd', ['16.6Hz', '9.8Hz'], '1H', 3.77, 3.77), ('dd', ['9.8Hz', '6.0Hz'], '1H', 5.23, 5.23), ('brs', [], '1H', 6.92, 6.92), ('m', [], '3H', 7.03, 6.95), ('m', [], '2H', 7.73, 7.67), ('m',... | 25 | 12 | 25 |
10.1021_ja909642h | Cc1cccc(C)c1OC(=O)C[C@H](C1=CCCCC1)N1C(=O)c2ccccc2C1=O | 10 | 10 | [0.35930937 0.45703129 0.5815284 0.55390629] | [0.09452601 0.57109378 0.90767073 0.72890626] | 13C NMR | not_known | CDCl3 | 16.2, 22.0, 22.5, 25.1, 26.3, 34.0, 52.3, 123.2, 125.4, 125.8, 128.5, 130.0, 131.9, 133.9, 134.0, 148.0, 168.3, 168.9 | null | [(16.2, None, None), (22.0, None, None), (22.5, None, None), (25.1, None, None), (26.3, None, None), (34.0, None, None), (52.3, None, None), (123.2, None, None), (125.4, None, None), (125.8, None, None), (128.5, None, None), (130.0, None, None), (131.9, None, None), (133.9, None, None), (134.0, None, None), (148.0, Non... | 25 | 18 | 18 |
10.1021_acs.orglett.4c03835 | C(#CCC(C)ON=Cc1ccccc1)c1ccccc1 | 1 | 1 | [0.73127102 0.37578128 0.87045552 0.45312504] | [0.1187487 0.47187504 0.44627415 0.48515628] | 1H NMR | 400 MHz | CDCl3 | 8.13 (s, 1H), 7.64-7.61 (m, 2H), 7.46-7.35 (m, 5H), 7.31-7.29 (m, 3H), 4.58-4.54 (m, 1H), 2.96 (dd, J = 16.8, 4.4 Hz, 1H), 2.74 (dd, J = 16.8, 7.6 Hz, 1H), 1.51 (d, J = 6.4 Hz, 3H) | null | [('s', [], '1H', 8.13, 8.13), ('m', [], '2H', 7.64, 7.61), ('m', [], '5H', 7.46, 7.35), ('m', [], '3H', 7.31, 7.29), ('m', [], '1H', 4.58, 4.54), ('dd', ['16.8Hz', '4.4Hz'], '1H', 2.96, 2.96), ('dd', ['16.8Hz', '7.6Hz'], '1H', 2.74, 2.74), ('d', ['6.4Hz'], '3H', 1.51, 1.51)] | 17 | 10 | 17 |
10.1021_acs.orglett.4c03835 | c1(C(=O)C2=NOCC2)ccccc1 | 2 | 2 | [0.8008633 0.09179688 0.88481585 0.15878907] | [0.11819637 0.18603517 0.87929265 0.22421875] | 1H NMR | 400 MHz | CDCl3 | 8.21-8.18 (m, 2H), 7.60 (tt, J = 7.2, 1.2 Hz, 1H), 7.47 (t, J = 8.0 Hz, 2H), 4.53 (t, J = 10.8 Hz, 2H), 3.36 (t, J = 10.8 Hz, 2H) | null | [('m', [], '2H', 8.21, 8.18), ('tt', ['7.2Hz', '1.2Hz'], '1H', 7.6, 7.6), ('t', ['8.0Hz'], '2H', 7.47, 7.47), ('t', ['10.8Hz'], '2H', 4.53, 4.53), ('t', ['10.8Hz'], '2H', 3.36, 3.36)] | 9 | 5 | 9 |
10.1021_acs.orglett.4c03835 | c1(C(=O)C2=NOC(c3ccccc3)C2)ccccc1 | 3 | 3 | [0.74010815 0.37089847 0.86824626 0.45390628] | [0.11819637 0.46562503 0.87818797 0.52968751] | 1H NMR | 300 MHz | CDCl3 | 8.27-8.24 (m, 2H), 7.62 (tt, J = 8.4, 1.2 Hz, 1H), 7.49 (t, J = 7.8 Hz, 2H), 7.43-7.35 (m, 5H), 5.79 (dd, J = 11.4, 8.7 Hz, 1H), 3.79 (dd, J = 17.7, 11.4 Hz, 1H), 3.40 (dd, J = 17.1, 8.7 Hz, 1H) | null | [('m', [], '2H', 8.27, 8.24), ('tt', ['8.4Hz', '1.2Hz'], '1H', 7.62, 7.62), ('t', ['7.8Hz'], '2H', 7.49, 7.49), ('m', [], '5H', 7.43, 7.35), ('dd', ['11.4Hz', '8.7Hz'], '1H', 5.79, 5.79), ('dd', ['17.7Hz', '11.4Hz'], '1H', 3.79, 3.79), ('dd', ['17.1Hz', '8.7Hz'], '1H', 3.4, 3.4)] | 13 | 8 | 13 |
10.1021_acs.orglett.4c03835 | c1(C#CCC(OC(C)=O)c2ccccc2)ccccc1 | 3 | 3 | [0.72353857 0.65078126 0.8715602 0.70703132] | [0.1187487 0.72109376 0.87874031 0.78515632] | 1H NMR | 500 MHz | CDCl3 | 7.43 (d, J = 7.5 Hz, 2H), 7.38 (t, J = 7.0 Hz, 2H), 7.34-7.32 (m, 3H), 7.28-7.26 (m, 3H), 5.98 (t, J = 6.5 Hz, 1H), 2.99 (dd, J = 17.0, 7.0 Hz, 1H), 2.91 (dd, J = 17.0, 6.5 Hz, 1H), 2.13 (s, 3H) | null | [('d', ['7.5Hz'], '2H', 7.43, 7.43), ('t', ['7.0Hz'], '2H', 7.38, 7.38), ('m', [], '3H', 7.34, 7.32), ('m', [], '3H', 7.28, 7.26), ('t', ['6.5Hz'], '1H', 5.98, 5.98), ('dd', ['17.0Hz', '7.0Hz'], '1H', 2.99, 2.99), ('dd', ['17.0Hz', '6.5Hz'], '1H', 2.91, 2.91), ('s', [], '3H', 2.13, 2.13)] | 16 | 9 | 16 |
10.1021_acs.orglett.4c03835 | C(=O)(C1=NOC(c2ccc([N+](=O)[O-])cc2)C1)c1ccccc1 | 4 | 4 | [0.66057412 0.22539064 0.86935094 0.3125 ] | [0.11819637 0.33320313 0.88150191 0.39726565] | 1H NMR | 400 MHz | CDCl3 | 8.25-8.21 (m, 4H), 7.62 (t, J = 7.2 Hz, 1H), 7.54 (d, J = 8.0 Hz, 2H), 7.49 (t, J = 7.6 Hz, 2H), 5.87 (dd, J = 11.6, 8.4 Hz, 1H), 3.88 (dd, J = 18.0, 12.0 Hz, 1H), 3.37 (dd, J = 17.6, 8.0 Hz, 1H) | null | [('m', [], '4H', 8.25, 8.21), ('t', ['7.2Hz'], '1H', 7.62, 7.62), ('d', ['8.0Hz'], '2H', 7.54, 7.54), ('t', ['7.6Hz'], '2H', 7.49, 7.49), ('dd', ['11.6Hz', '8.4Hz'], '1H', 5.87, 5.87), ('dd', ['18.0Hz', '12.0Hz'], '1H', 3.88, 3.88), ('dd', ['17.6Hz', '8.0Hz'], '1H', 3.37, 3.37)] | 12 | 7 | 12 |
10.1021_acs.orglett.4c03835 | Cc1ccccc1C(=O)C1=NOC(C)C1 | 4 | 4 | [0.68929477 0.63906251 0.85719987 0.72421881] | [0.11709173 0.73671876 0.87929265 0.80078132] | 1H NMR | 400 MHz | CDCl3 | 7.71 (dd, J = 8.4, 1.6 Hz, 1H), 7.42 (td, J = 7.6, 1.2 Hz, 1H), 7.30-7.27 (m, 2H), 5.04-4.95 (m, 1H), 3.44 (dd, J = 17.6, 10.8 Hz, 1H), 2.96 (dd, J = 17.6, 8.4 Hz, 1H), 2.45 (s, 3H), 1.47 (d, J = 6.0 Hz, 3H) | null | [('dd', ['8.4Hz', '1.6Hz'], '1H', 7.71, 7.71), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.42, 7.42), ('m', [], '2H', 7.3, 7.27), ('m', [], '1H', 5.04, 4.95), ('dd', ['17.6Hz', '10.8Hz'], '1H', 3.44, 3.44), ('dd', ['17.6Hz', '8.4Hz'], '1H', 2.96, 2.96), ('s', [], '3H', 2.45, 2.45), ('d', ['6.0Hz'], '3H', 1.47, 1.47)] | 13 | 8 | 13 |
10.1021_acs.orglett.4c03835 | Cc1ccccc1C(=O)C1=NOC(C)C1 | 4 | 4 | [0.68929477 0.63906251 0.85719987 0.72421881] | [0.11709173 0.73671876 0.87929265 0.80078132] | 13C NMR | 100 MHz | CDCl3 | 190.6 (C), 158.7 (C), 138.0 (C), 136.6 (C), 131.6 (CH), 131.4 (CH), 130.4 (CH), 125.4 (CH), 80.6 (CH), 39.7 (CH2), 21.1 (CH3), 20.6 (CH3) | null | [(190.6, None, None), (158.7, None, None), (138.0, None, None), (136.6, None, None), (131.6, None, None), (131.4, None, None), (130.4, None, None), (125.4, None, None), (80.6, None, None), (39.7, None, None), (21.1, None, None), (20.6, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.4c03835 | Cc1ccc(C(=O)C2=NOC(C)C2)cc1 | 5 | 5 | [0.67162051 0.1640625 0.86824626 0.22910157] | [0.11930102 0.26015626 0.42859994 0.27343752] | 1H NMR | 500 MHz | CDCl3 | 8.14 (d, J = 8.5 Hz, 2H), 7.28 (d, J = 8.5 Hz, 2H), 4.98-4.90 (m, 1H), 3.45 (dd, J = 17.5, 10.5 Hz, 1H), 2.98 (dd, J = 17.0, 8.0 Hz, 1H), 2.44 (s, 3H), 1.46 (d, J = 6.0 Hz, 3H) | null | [('d', ['8.5Hz'], '2H', 8.14, 8.14), ('d', ['8.5Hz'], '2H', 7.28, 7.28), ('m', [], '1H', 4.98, 4.9), ('dd', ['17.5Hz', '10.5Hz'], '1H', 3.45, 3.45), ('dd', ['17.0Hz', '8.0Hz'], '1H', 2.98, 2.98), ('s', [], '3H', 2.44, 2.44), ('d', ['6.0Hz'], '3H', 1.46, 1.46)] | 13 | 6 | 13 |
10.1021_acs.orglett.4c03835 | Cc1cc(C)cc(C(=O)C2=NOC(C)C2)c1 | 5 | 5 | [0.6826669 0.56093751 0.86824626 0.64218756] | [0.11819637 0.66328129 0.7246432 0.67734381] | 1H NMR | 400 MHz | CDCl3 | 7.78 (s, 2H), 7.23 (s, 1H), 4.98-4.88 (m, 1H), 3.43 (dd, J = 17.2, 10.4 Hz, 1H), 2.96 (dd, J = 17.2, 8.4 Hz, 1H), 2.37 (s, 6H), 1.45 (d, J = 6.4 Hz, 3H) | null | [('s', [], '2H', 7.78, 7.78), ('s', [], '1H', 7.23, 7.23), ('m', [], '1H', 4.98, 4.88), ('dd', ['17.2Hz', '10.4Hz'], '1H', 3.43, 3.43), ('dd', ['17.2Hz', '8.4Hz'], '1H', 2.96, 2.96), ('s', [], '6H', 2.37, 2.37), ('d', ['6.4Hz'], '3H', 1.45, 1.45)] | 15 | 6 | 15 |
10.1021_acs.orglett.4c03835 | COc1ccc(C(=O)C2=NOC(C)C2)cc1 | 6 | 6 | [0.64400453 0.14121094 0.86824626 0.21113282] | [0.1187487 0.23476564 0.87874031 0.29882814] | 1H NMR | 400 MHz | CDCl3 | 8.24 (d, J = 8.8 Hz, 2H), 6.93 (d, J = 8.8 Hz, 2H), 4.94-4.85 (m, 1H), 3.86 (s, 3H), 3.42 (dd, J = 17.6, 6.8 Hz, 1H), 2.95 (dd, J =17.6, 8.4 Hz, 1H), 1.43 (d, J = 6.4 Hz, 3H) | null | [('d', ['8.8Hz'], '2H', 8.24, 8.24), ('d', ['8.8Hz'], '2H', 6.93, 6.93), ('m', [], '1H', 4.94, 4.85), ('s', [], '3H', 3.86, 3.86), ('dd', ['17.6Hz', '6.8Hz'], '1H', 3.42, 3.42), ('dd', ['17.6Hz', '8.4Hz'], '1H', 2.95, 2.95), ('d', ['6.4Hz'], '3H', 1.43, 1.43)] | 13 | 6 | 13 |
10.1021_acs.orglett.4c03835 | COc1cccc(C(=O)C2=NOC(C)C2)c1 | 6 | 6 | [0.68432387 0.51171879 0.8687986 0.57734379] | [0.11985333 0.58828126 0.64897544 0.6039063 ] | 1H NMR | 400 MHz | CDCl3 | 7.82 (dt, J = 7.6, 1.2 Hz, 1H), 7.6 (dd, J = 2.4, 1.6 Hz, 1H), 7.36 ( t, J = 8.0 Hz, 1H), 7.13 (ddd, J = 8.4, 2.8, 0.8 Hz, 1H), 4.97-4.88 (m, 1H), 3.85 (s, 3H), 3.43 (dd, J =17.6, 10.8 Hz, 1H), 2.95 (dd, J = 17.6, 8.4 Hz, 1H), 1.44 (d, J = 6.4 Hz, 3H) | null | [('dt', ['7.6Hz', '1.2Hz'], '1H', 7.82, 7.82), ('dd', ['2.4Hz', '1.6Hz'], '1H', 7.6, 7.6), ('t', ['8.0Hz'], '1H', 7.36, 7.36), ('ddd', ['8.4Hz', '2.8Hz', '0.8Hz'], '1H', 7.13, 7.13), ('m', [], '1H', 4.97, 4.88), ('s', [], '3H', 3.85, 3.85), ('dd', ['17.6Hz', '10.8Hz'], '1H', 3.43, 3.43), ('dd', ['17.6Hz', '8.4Hz'], '1H... | 13 | 8 | 13 |
10.1021_acs.orglett.4c03835 | COc1cccc(C(=O)C2=NOC(C)C2)c1 | 6 | 6 | [0.68432387 0.51171879 0.8687986 0.57734379] | [0.11985333 0.58828126 0.64897544 0.6039063 ] | 13C NMR | 100 MHz | CDCl3 | 186.4 (C), 159.6 (C), 157.9 (C), 137.2 (C), 129.5 (CH), 123.3 (CH), 120.3 (CH), 114.3 (CH), 79.7 (CH), 55.6 (CH3), 40.6 (CH2), 21.0 (CH3) | null | [(186.4, None, None), (159.6, None, None), (157.9, None, None), (137.2, None, None), (129.5, None, None), (123.3, None, None), (120.3, None, None), (114.3, None, None), (79.7, None, None), (55.6, None, None), (40.6, None, None), (21.0, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.4c03835 | CC1CC(C(=O)c2cccc(Br)c2)=NO1 | 7 | 7 | [0.69481797 0.09619142 0.86935094 0.16591798] | [0.11819637 0.18574219 0.87818797 0.24941408] | 1H NMR | 400 MHz | CDCl3 | 8.31 (s, 1H), 8.14 (d, J = 7.6 Hz, 1H), 7.70 (d, J = 7.6 Hz, 1H), 7.34 (t, J = 8.0 Hz, 1H), 4.99-4.92 (m, 1H), 3.42 (dd, J = 17.6, 10.8 Hz, 1H), 2.94 (dd, J = 17.6, 8.4 Hz, 1H), 1.45 (d, J = 6.4 Hz, 3H) | null | [('s', [], '1H', 8.31, 8.31), ('d', ['7.6Hz'], '1H', 8.14, 8.14), ('d', ['7.6Hz'], '1H', 7.7, 7.7), ('t', ['8.0Hz'], '1H', 7.34, 7.34), ('m', [], '1H', 4.99, 4.92), ('dd', ['17.6Hz', '10.8Hz'], '1H', 3.42, 3.42), ('dd', ['17.6Hz', '8.4Hz'], '1H', 2.94, 2.94), ('d', ['6.4Hz'], '3H', 1.45, 1.45)] | 10 | 7 | 10 |
10.1021_acs.orglett.4c03835 | CC1CC(C(=O)c2cccc(Br)c2)=NO1 | 7 | 7 | [0.69481797 0.09619142 0.86935094 0.16591798] | [0.11819637 0.18574219 0.87818797 0.24941408] | 13C NMR | 100 MHz | CDCl3 | 185.2 (C), 157.8 (C), 137.6 (C), 136.4 (CH), 133.2 (CH), 130.0 (CH), 129.1 (CH), 122.7 (C), 80.0 (CH), 40.3 (CH2), 21.0 (CH3) | null | [(185.2, None, None), (157.8, None, None), (137.6, None, None), (136.4, None, None), (133.2, None, None), (130.0, None, None), (129.1, None, None), (122.7, None, None), (80.0, None, None), (40.3, None, None), (21.0, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.4c03835 | CC1CC(C(=O)c2ccccc2Br)=NO1 | 7 | 7 | [0.70144579 0.46328126 0.86935094 0.54921876] | [0.11709173 0.56406252 0.87818797 0.62812504] | 1H NMR | 400 MHz | CDCl3 | 7.62 (dd, J = 7.6, 1.2 Hz, 1H), 7.47 (dd, J = 7.6, 1.6 Hz, 1H), 7.38 (td, J = 7.6, 1.2 Hz, 1H), 7.33 (td, J = 7.6, 2.0 Hz, 1H), 5.06-4.97 (m, 1H), 3.41 (dd, J = 17.6, 10.8 Hz, 1H), 2.92 (dd, J = 17.2, 8.0 Hz, 1H), 1.45 (d, J = 6.0 Hz, 3H) | null | [('dd', ['7.6Hz', '1.2Hz'], '1H', 7.62, 7.62), ('dd', ['7.6Hz', '1.6Hz'], '1H', 7.47, 7.47), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.38, 7.38), ('td', ['7.6Hz', '2.0Hz'], '1H', 7.33, 7.33), ('m', [], '1H', 5.06, 4.97), ('dd', ['17.6Hz', '10.8Hz'], '1H', 3.41, 3.41), ('dd', ['17.2Hz', '8.0Hz'], '1H', 2.92, 2.92), ('d', ['6.0... | 10 | 7 | 10 |
10.1021_acs.orglett.4c03835 | CC1CC(C(=O)c2ccccc2Br)=NO1 | 7 | 7 | [0.70144579 0.46328126 0.86935094 0.54921876] | [0.11709173 0.56406252 0.87818797 0.62812504] | 13C NMR | 100 MHz | CDCl3 | 189.4 (C), 158.2 (C), 139.3 (C), 133.4 (CH), 132.1 (CH), 129.8 (CH), 127.2 (CH), 120.0 (C), 81.4 (CH), 38.9 (CH2), 21.2 (CH3) | null | [(189.4, None, None), (158.2, None, None), (139.3, None, None), (133.4, None, None), (132.1, None, None), (129.8, None, None), (127.2, None, None), (120.0, None, None), (81.4, None, None), (38.9, None, None), (21.2, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.4c03835 | [N+](=O)([O-])c1ccc(C(=O)C2=NOC(C)C2)cc1 | 7 | 8 | [0.64897544 0.82500003 0.8687986 0.89375004] | [0.11985333 0.08642579 0.71801537 0.10107423] | 1H NMR | 500 MHz | CDCl3 | 8.34 (d, J = 8.0 Hz, 2H), 8.29 (d, J = 8.0 Hz, 2H), 5.03-4.95 (m, 1H), 3.45 (dd, J = 17.0, 10.5 Hz, 1H), 2.96 (dd, J = 17.5, 8.5 Hz, 1H), 1.47 (d, J = 6.0 Hz, 3H) | null | [('d', ['8.0Hz'], '2H', 8.34, 8.34), ('d', ['8.0Hz'], '2H', 8.29, 8.29), ('m', [], '1H', 5.03, 4.95), ('dd', ['17.0Hz', '10.5Hz'], '1H', 3.45, 3.45), ('dd', ['17.5Hz', '8.5Hz'], '1H', 2.96, 2.96), ('d', ['6.0Hz'], '3H', 1.47, 1.47)] | 10 | 5 | 10 |
10.1021_acs.orglett.4c03835 | CC1CC(C(=O)c2cccs2)=NO1 | 8 | 8 | [0.71359681 0.39062504 0.87045552 0.46406251] | [0.11930102 0.48984377 0.87708339 0.55390629] | 13C NMR | 100 MHz | CDCl3 | 178.1 (C), 157.6 (C), 141.2 (C), 135.9 (CH), 135.6 (CH), 128.5 (CH), 80.0 (CH), 40.1 (CH2), 21.1 (CH3) | null | [(178.1, None, None), (157.6, None, None), (141.2, None, None), (135.9, None, None), (135.6, None, None), (128.5, None, None), (80.0, None, None), (40.1, None, None), (21.1, None, None)] | 9 | 9 | 9 |
10.1021_acs.orglett.4c03835 | CC1CC(C(=O)c2ccsc2)=NO1 | 8 | 8 | [0.70917824 0.74140629 0.86935094 0.82421882] | [0.22534636 0.84375007 0.75446843 0.85937507] | 1H NMR | 400 MHz | CDCl3 | 8.65 (dd, J = 2.8, 1.2 Hz, 1H), 7.75 (dd, J = 5.2, 1.2 Hz, 1H), 7.31 (dd, J = 5.2, 3.2 Hz, 1H), 4.96-4.87 (m, 1H), 3.40 (dd, J = 17.6, 10.8 Hz, 1H), 2.92 (dd, J = 17.2, 9.6 Hz, 1H), 1.43 (d, J = 6.4 Hz, 3H) | null | [('dd', ['2.8Hz', '1.2Hz'], '1H', 8.65, 8.65), ('dd', ['5.2Hz', '1.2Hz'], '1H', 7.75, 7.75), ('dd', ['5.2Hz', '3.2Hz'], '1H', 7.31, 7.31), ('m', [], '1H', 4.96, 4.87), ('dd', ['17.6Hz', '10.8Hz'], '1H', 3.4, 3.4), ('dd', ['17.2Hz', '9.6Hz'], '1H', 2.92, 2.92), ('d', ['6.4Hz'], '3H', 1.43, 1.43)] | 9 | 6 | 9 |
10.1021_acs.orglett.4c03835 | CC1CC(C(=O)c2ccsc2)=NO1 | 8 | 8 | [0.70917824 0.74140629 0.86935094 0.82421882] | [0.22534636 0.84375007 0.75446843 0.85937507] | 13C NMR | 100 MHz | CDCl3 | 179.6 (C), 158.2 (C), 139.5 (C), 136.1 (CH), 128.2 (CH), 125.8 (CH), 79.7 (CH), 40.2 (CH2), 21.1 (CH3) | null | [(179.6, None, None), (158.2, None, None), (139.5, None, None), (136.1, None, None), (128.2, None, None), (125.8, None, None), (79.7, None, None), (40.2, None, None), (21.1, None, None)] | 9 | 9 | 9 |
10.1021_acs.orglett.4c03835 | CC1CC(C(=O)c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)=NO1 | 9 | 9 | [0.6826669 0.3699219 0.86714158 0.46132814] | [0.1187487 0.49023441 0.88094957 0.57851564] | 1H NMR | 400 MHz | CDCl3 | 8.90 (s, 1H), 8.37-8.35 (m, 1H), 7.98-7.96 (m, 1H), 7.86 (d, J = 8.4 Hz, 2H), 7.40-7.33 (m, 2H), 7.27 (d, J = 7.6 Hz, 2H), 5.00-4.91 (m, 1H), 3.43 (dd, J = 17.6, 10.8 Hz, 1H), 2.96 (dd, J = 1.76, 8.4 Hz, 1H), 2.35 (s, 3H), 1.47 (d, J = 6.4 Hz, 3H) | null | [('s', [], '1H', 8.9, 8.9), ('m', [], '1H', 8.37, 8.35), ('m', [], '1H', 7.98, 7.96), ('d', ['8.4Hz'], '2H', 7.86, 7.86), ('m', [], '2H', 7.4, 7.33), ('d', ['7.6Hz'], '2H', 7.27, 7.27), ('m', [], '1H', 5.0, 4.91), ('dd', ['17.6Hz', '10.8Hz'], '1H', 3.43, 3.43), ('dd', ['1.76Hz', '8.4Hz'], '1H', 2.96, 2.96), ('s', [], '... | 18 | 11 | 18 |
10.1021_acs.orglett.4c03835 | CC1CC(C(=O)c2cccc3ccccc23)=NO1 | 9 | 9 | [0.70917824 0.79531251 0.87045552 0.86718757] | [0.11861062 0.87031254 0.42694299 0.88281257] | 1H NMR | 500 MHz | CDCl3 | 8.37 (d, J = 8.5 Hz, 1H), 8.04-8.01 (m, 2H), 7.89 (d, J = 8.0 Hz, 1H), 7.60-7.51 (m, 3H), 5.05-4.98 (m, 1H), 3.53 (dd, J = 17.5, 10.5 Hz, 1H), 3.05 (dd, J = 17.5, 8.5 Hz, 1H), 1.49 (d, J = 6.5 Hz, 3H) | null | [('d', ['8.5Hz'], '1H', 8.37, 8.37), ('m', [], '2H', 8.04, 8.01), ('d', ['8.0Hz'], '1H', 7.89, 7.89), ('m', [], '3H', 7.6, 7.51), ('m', [], '1H', 5.05, 4.98), ('dd', ['17.5Hz', '10.5Hz'], '1H', 3.53, 3.53), ('dd', ['17.5Hz', '8.5Hz'], '1H', 3.05, 3.05), ('d', ['6.5Hz'], '3H', 1.49, 1.49)] | 13 | 10 | 13 |
10.1021_acs.orglett.4c03835 | CC1CC(C(=O)c2cccc3ccccc23)=NO1 | 9 | 9 | [0.70917824 0.79531251 0.87045552 0.86718757] | [0.11861062 0.87031254 0.42694299 0.88281257] | 13C NMR | 125 MHz | CDCl3 | 189.7 (C), 159.2 (C), 133.9 (C), 133.8 (C), 133.1 (CH), 130.74 (CH), 130.70 (C), 128.7 (CH), 128.0 (CH), 126.6 (CH), 125.2 (CH), 124.4 (CH), 80.7 (CH), 40.0 (CH2), 21.1 (CH3) | null | [(189.7, None, None), (159.2, None, None), (133.9, None, None), (133.8, None, None), (133.1, None, None), (130.74, None, None), (130.7, None, None), (128.7, None, None), (128.0, None, None), (126.6, None, None), (125.2, None, None), (124.4, None, None), (80.7, None, None), (40.0, None, None), (21.1, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.4c03835 | c1(C(=O)C2=NOC(C)CC2)ccccc1 | 16 | 16 | [0.72132926 0.66601562 0.86714158 0.74179693] | [0.1187487 0.76132818 0.42749531 0.7753907 ] | 1H NMR | 400 MHz | CDCl3 | 8.00-7.98 (m, 2H), 7.53 (tt, J = 6.8, 1.2 Hz, 1H), 7.42 (t, J = 7.6 Hz, 2H), 4.00-3.92 (m, 1H), 2.75 (ddd, J = 19.2, 6.0, 2.4 Hz, 1H), 2.46 (ddd, J = 18.8, 11.2, 7.6 Hz, 1H), 2.07 (qt, J = 7.6, 2.4 Hz, 1H), 1.71-1.61 (m, 1H), 1.41 (d, J = 6.4 Hz, 3H) | null | [('m', [], '2H', 8.0, 7.98), ('tt', ['6.8Hz', '1.2Hz'], '1H', 7.53, 7.53), ('t', ['7.6Hz'], '2H', 7.42, 7.42), ('m', [], '1H', 4.0, 3.92), ('ddd', ['19.2Hz', '6.0Hz', '2.4Hz'], '1H', 2.75, 2.75), ('ddd', ['18.8Hz', '11.2Hz', '7.6Hz'], '1H', 2.46, 2.46), ('qt', ['7.6Hz', '2.4Hz'], '1H', 2.07, 2.07), ('m', [], '1H', 1.71... | 13 | 7 | 13 |
10.1021_acs.orglett.4c03835 | c1(C(C)OC(C)=O)ccccc1 | 17 | 17 | [0.78042749 0.3386719 0.86990318 0.37851565] | [0.11819637 0.39218752 0.83400247 0.43125002] | 1H NMR | 400 MHz | CDCl3 | 7.37-7.28 (m, 5H), 5.90 (q, J = 6.8 Hz, 1H), 2.08 (s, 3H), 1.54 (d, J = 6.4 Hz, 3H) | null | [('m', [], '5H', 7.37, 7.28), ('q', ['6.8Hz'], '1H', 5.9, 5.9), ('s', [], '3H', 2.08, 2.08), ('d', ['6.4Hz'], '3H', 1.54, 1.54)] | 12 | 6 | 12 |
10.1021_acs.orglett.4c03835 | c1(C(O)(CC=C)C2=NOCC2)ccccc1 | 18 | 18 | [0.78595068 0.19980469 0.86990318 0.27285158] | [0.11833446 0.30976563 0.49377365 0.32421875] | 1H NMR | 400 MHz | CDCl3 | 7.49-7.46 (m, 2H), 7.38-7.34 (m, 2H), 7.28 (tt, J = 7.6, 1.2 Hz, 1H), 5.81-5.74 (m, 1H), 5.23-5.19 (m, 2H), 4.29-4.21 (m, 2H), 3.10-2.97 (m, 3H), 2.85 (ddt, J = 14.0, 7.2, 1.2 Hz, 1H), 2.70-2.61 (m, 1H) | null | [('m', [], '2H', 7.49, 7.46), ('m', [], '2H', 7.38, 7.34), ('tt', ['7.6Hz', '1.2Hz'], '1H', 7.28, 7.28), ('m', [], '1H', 5.81, 5.74), ('m', [], '2H', 5.23, 5.19), ('m', [], '2H', 4.29, 4.21), ('m', [], '3H', 3.1, 2.97), ('ddt', ['14.0Hz', '7.2Hz', '1.2Hz'], '1H', 2.85, 2.85), ('m', [], '1H', 2.7, 2.61)] | 15 | 9 | 15 |
10.1021_acs.orglett.4c03835 | c1(C(O)C2=NOCC2)ccccc1 | 18 | 18 | [0.78263674 0.68632815 0.86990318 0.75664065] | [0.11819637 0.76132818 0.24495371 0.7753907 ] | 1H NMR | 400 MHz | CDCl3 | 7.42-7.29 (m, 5H), 5.67 (s, 1H), 4.27 (t, J = 10.4 Hz, 2H), 3.60 (bs, 1H), 2.99-2.90 (m, 1H), 2.80-2.68 (m, 1H) | null | [('m', [], '5H', 7.42, 7.29), ('s', [], '1H', 5.67, 5.67), ('t', ['10.4Hz'], '2H', 4.27, 4.27), ('brs', [], '1H', 3.6, 3.6), ('m', [], '1H', 2.99, 2.9), ('m', [], '1H', 2.8, 2.68)] | 11 | 7 | 11 |
10.1021_acs.orglett.4c03835 | c1(/C(=N\O)C2=NOCC2)ccccc1 | 19 | 20 | [0.78539834 0.79765628 0.86935094 0.87890632] | [0.11819637 0.08837892 0.44682649 0.10185547] | 1H NMR | 400 MHz | CDCl3 | 7.60-7.36 (m, 5H), 4.49 (t, J = 10.4 Hz, 2H), 3.45 (t, J = 10.4 Hz, 2H) | null | [('m', [], '5H', 7.6, 7.36), ('t', ['10.4Hz'], '2H', 4.49, 4.49), ('t', ['10.4Hz'], '2H', 3.45, 3.45)] | 10 | 6 | 9 |
10.1021_acs.orglett.4c03835 | O=C(Oc1ccccc1)C1=NOCC1 | 20 | 20 | [0.77324732 0.42382816 0.86824626 0.49023441] | [0.11847253 0.49101565 0.2444014 0.50507817] | 1H NMR | 400 MHz | CDCl3 | 7.41 (tt, J = 7.6, 1.6 Hz, 2H), 7.28 (tt, J = 7.6, 1.6 Hz, 1H), 7.20-7.17 (m, 2H), 4.63 (t, J = 10.8 Hz, 2H), 3.31 (t, J = 10.8 Hz, 2H) | null | [('tt', ['7.6Hz', '1.6Hz'], '2H', 7.41, 7.41), ('tt', ['7.6Hz', '1.6Hz'], '1H', 7.28, 7.28), ('m', [], '2H', 7.2, 7.17), ('t', ['10.8Hz'], '2H', 4.63, 4.63), ('t', ['10.8Hz'], '2H', 3.31, 3.31)] | 9 | 5 | 9 |
10.1002_adsc.202400401 | O=C(OCI)c1ccccc1 | 2 | 2 | [0.42859994 0.58437501 0.56778444 0.63906251] | [0.11598709 0.65429688 0.88039733 0.78789065] | 1H NMR | 400 MHz | CDCl3 | 8.10-7.96 (m, 2H, HAr), 7.61 (m, 1H, HAr), 7.52-7.42 (m, 2H, HAr), 6.17 (s, 2H, CH2) | null | [('m', [], '2H', 8.1, 7.96), ('m', [], '1H', 7.61, 7.61), ('m', [], '2H', 7.52, 7.42), ('s', [], '2H', 6.17, 6.17)] | 7 | 4 | 7 |
10.1002_adsc.202400401 | CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[C](=C)F | 3 | 3 | [0.45842517 0.11425782 0.5379592 0.16425782] | [0.11543478 0.3369141 0.88039733 0.46953128] | 1H NMR | 600 MHz | CDCl3 | 5.48-5.15 (m, 1H, H2), 4.68-4.41 (m, 1H, H2), 1.62-1.47 (m, 6H, Bu), 1.40-1.25 (m, 6H, Bu), 1.12-0.93 (m, 6H, Bu), 0.90 (t, 3JHH = 7.4 Hz, 9H, Bu) | null | [('m', [], '1H', 5.48, 5.15), ('m', [], '1H', 4.68, 4.41), ('m', [], '6H', 1.62, 1.47), ('m', [], '6H', 1.4, 1.25), ('m', [], '6H', 1.12, 0.93), ('t', ['7.4Hz'], '9H', 0.9, 0.9)] | 29 | 5 | 29 |
10.1002_adsc.202400401 | CCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1 | 10 | 10 | [0.41368732 0.18203126 0.58380173 0.24257814] | [0.11598709 0.25820314 0.87929265 0.35703127] | 1H NMR | 500 MHz | CDCl3 | 8.15 (d, 3JHH = 9.0 Hz, 2H, HAr), 7.35 (d, 3JHH = 8.9 Hz, 2H, HAr), 4.40 (q, 3JHH = 7.1 Hz, 2H, HAr), 1.40 (t, 3JHH = 7.1 Hz, 3H, HAr) | null | [('d', ['9.0Hz'], '2H', 8.15, 8.15), ('d', ['8.9Hz'], '2H', 7.35, 7.35), ('q', ['7.1Hz'], '2H', 4.4, 4.4), ('t', ['7.1Hz'], '3H', 1.4, 1.4)] | 9 | 4 | 9 |
10.1002_adsc.202400401 | CCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1 | 10 | 10 | [0.41368732 0.18203126 0.58380173 0.24257814] | [0.11598709 0.25820314 0.87929265 0.35703127] | 19F NMR | 471 MHz | CDCl3 | -72.7 (s, 3F, SO2CF3) | null | [([-72.7, -72.7], 's', [])] | 3 | 1 | 1 |
10.1002_adsc.202400401 | O(S(F)(=O)=O)C1C=CC([N+]([O-])=O)=CC=1 | 10 | 10 | [0.41865818 0.51953129 0.57717391 0.56875001] | [0.11488246 0.58671878 0.88039733 0.70234379] | 19F NMR | 376 MHz | CDCl3 | 39.5 (s, 1F, SO2F) | null | [([39.5, 39.5], 's', [])] | 1 | 1 | 1 |
10.1002_adsc.202400401 | Brc1ccc(OCc2ccccc2)cc1 | 11 | 11 | [0.40208859 0.11425782 0.59263881 0.1794922 ] | [0.11488246 0.19414064 0.87929265 0.32851564] | 1H NMR | 400 MHz | CDCl3 | 7.50-7.30 (m, 7H, HAr), 6.92-6.79 (m, 2H, HAr), 5.04 (s, 2H, H5) | null | [('m', [], '7H', 7.5, 7.3), ('m', [], '2H', 6.92, 6.79), ('s', [], '2H', 5.04, 5.04)] | 11 | 6 | 11 |
10.1002_adsc.202400401 | IC1=CCC2(CC1)OCCO2 | 12 | 12 | [0.44240792 0.15996095 0.55397645 0.2185547 ] | [0.11543478 0.23320314 0.88039733 0.36601565] | 1H NMR | 500 MHz | CDCl3 | 6.17 (tq, 3JHH = 3.9 Hz, 4JHH = 1.8 Hz, 1H, H2), 3.96-3.94 (m, 4H, H7), 2.72-2.67 (m, 2H, HAlk), 2.30-2.27 (m, 2H, HAlk), 1.79 (t, 3JHH = 6.5 Hz, 2H) | null | [('tq', "['3.9Hz', '1.8Hz']", '1H', 6.17, 6.17), ('m', [], '4H', 3.96, 3.94), ('m', [], '2H', 2.72, 2.67), ('m', [], '2H', 2.3, 2.27), ('t', ['6.5Hz'], '2H', 1.79, 1.79)] | 11 | 5 | 11 |
10.1002_adsc.202400401 | O(S(F)(=O)=O)C1CCC(C(C)(C)C)CC=1 | 12 | 12 | [0.41203035 0.51328127 0.58380173 0.58203129] | [0.11598709 0.59726565 0.88039733 0.73007818] | 1H NMR | 400 MHz | CDCl3 | 5.85-5.77 (m, 1H, H2), 2.49-2.29 (m, 2H, HAlk), 2.29-2.15 (m, 1H, HAlk), 2.03-1.87 (m, 2H, HAlk), 1.45-1.23 (m, 2H, HAlk), 0.90 (s, 9H, H8) | null | [('m', [], '1H', 5.85, 5.77), ('m', [], '2H', 2.49, 2.29), ('m', [], '1H', 2.29, 2.15), ('m', [], '2H', 2.03, 1.87), ('m', [], '2H', 1.45, 1.23), ('s', [], '9H', 0.9, 0.9)] | 17 | 6 | 17 |
10.1002_adsc.202400401 | O(S(F)(=O)=O)C1CCC(C(C)(C)C)CC=1 | 12 | 12 | [0.41203035 0.51328127 0.58380173 0.58203129] | [0.11598709 0.59726565 0.88039733 0.73007818] | 19F NMR | 376 MHz | CDCl3 | 38.8 (s, 1F, SO2F) | null | [([38.8, 38.8], 's', [])] | 1 | 1 | 1 |
10.1002_adsc.202400401 | CCOC(=O)c1ccc(C2(F)CC2)cc1 | 13 | 13 | [0.40816413 0.41484378 0.58711562 0.49296878] | [0.11598709 0.50859378 0.88150191 0.57343754] | 1H NMR | 400 MHz | CDCl3 | 8.02 (d, 3JHH = 8.4 Hz, 2H, HAr), 7.27 (d, 3JHH = 8.4 Hz, 2H, HAr), 4.38 (q, 3JHH = 7.1 Hz, 2H, H6), 1.60-1.53 (m, 2H, H9), 1.39 (t, 3JHH = 7.1 Hz, 3H, H7), 1.16-1.10 (m, 2H, H9) | null | [('d', ['8.4Hz'], '2H', 8.02, 8.02), ('d', ['8.4Hz'], '2H', 7.27, 7.27), ('q', ['7.1Hz'], '2H', 4.38, 4.38), ('m', [], '2H', 1.6, 1.53), ('t', ['7.1Hz'], '3H', 1.39, 1.39), ('m', [], '2H', 1.16, 1.1)] | 13 | 5 | 13 |
10.1002_adsc.202400401 | [N+](c1ccc(C2(F)CC2)cc1)(=O)[O-] | 14 | 14 | [0.43080919 0.18476563 0.56667981 0.25078126] | [0.11488246 0.26894533 0.87984499 0.33339845] | 1H NMR | 400 MHz | CDCl3 | 8.26-8.15 (m, 2H, H3), 7.40-7.29 (m, 2H, H2), 1.70-1.60 (m, 2H, H6), 1.23-1.16 (m, 2H, H6) | null | [('m', [], '2H', 8.26, 8.15), ('m', [], '2H', 7.4, 7.29), ('m', [], '2H', 1.7, 1.6), ('m', [], '2H', 1.23, 1.16)] | 8 | 3 | 8 |
10.1002_adsc.202400401 | CC(=O)c1ccc(C2(F)CC2)cc1 | 14 | 14 | [0.42307674 0.67187507 0.57330763 0.75000007] | [0.11488246 0.76640628 0.87929265 0.84765632] | 1H NMR | 500 MHz | CDCl3 | 7.97-7.90 (m, 2H, H3), 7.31-7.27 (m, 2H, H2), 2.60 (s, 3H, H6), 1.62-1.53 (m, 2H, H8), 1.18-1.11 (m, 2H, H8) | null | [('m', [], '2H', 7.97, 7.9), ('m', [], '2H', 7.31, 7.27), ('s', [], '3H', 2.6, 2.6), ('m', [], '2H', 1.62, 1.53), ('m', [], '2H', 1.18, 1.11)] | 11 | 4 | 11 |
10.1002_adsc.202400401 | COc1ccc(C2(F)CC2)cc1 | 16 | 16 | [0.42418137 0.33203125 0.57330763 0.3980469 ] | [0.11488246 0.41640626 0.88039733 0.49765627] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.26 (m, 2H, HAr), 6.90 (d, 3JHH = 8.9 Hz, 2H, HAr), 3.82 (s, 3H, H5), 1.47-1.36 (m, 2H, H7), 1.03-0.95 (m, 2H, H7) | null | [('m', [], '2H', 7.31, 7.26), ('d', ['8.9Hz'], '2H', 6.9, 6.9), ('s', [], '3H', 3.82, 3.82), ('m', [], '2H', 1.47, 1.36), ('m', [], '2H', 1.03, 0.95)] | 11 | 4 | 11 |
10.1002_adsc.202400401 | FC1(c2ccc(OCc3ccccc3)cc2)CC1 | 16 | 16 | [0.39546077 0.73125003 0.59926669 0.81718753] | [0.11543478 0.83281253 0.87984499 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 7.46-7.26 (m, 7H, HAr), 7.01-6.96 (m, 2H, HAr), 5.08 (s, 2H, H5), 1.49-1.36 (m, 2H, H11), 1.05-0.94 (m, 2H, H11) | null | [('m', [], '7H', 7.46, 7.26), ('m', [], '2H', 7.01, 6.96), ('s', [], '2H', 5.08, 5.08), ('m', [], '2H', 1.49, 1.36), ('m', [], '2H', 1.05, 0.94)] | 15 | 7 | 15 |
10.1002_adsc.202400401 | CN(C)c1cccc(C2(F)CC2)c1 | 17 | 17 | [0.42362906 0.43671876 0.57275534 0.50390629] | [0.11598709 0.52109377 0.88150191 0.58593754] | 1H NMR | 500 MHz | CDCl3 | 7.22 (ddd, 3JHH = 8.5 Hz, 3JHH = 7.6 Hz, 5JHH = 1.1 Hz, 1H, H5), 6.76 (t, 4JHH = 2.2 Hz, 1H, H2), 6.67 (ddd, 3JHH = 8.3 Hz, 4JHH = 2.7 Hz, 4JHH = 0.9 Hz, 1H, H4), 6.55 (ddt, 3JHH = 7.7 Hz, 4JHH = 1.7 Hz, 4JHH = 0.9 Hz, 1H, H6), 2.97 (s, 6H, H7), 1.49-1.41 (m, 2H, H9), 1.09-1.03 (m, 2H, H9) | null | [('ddd', "['8.5Hz', '7.6Hz', '1.1Hz']", '1H', 7.22, 7.22), ('t', ['2.2Hz'], '1H', 6.76, 6.76), ('ddd', "['8.3Hz', '2.7Hz', '0.9Hz']", '1H', 6.67, 6.67), ('ddt', "['7.7Hz', '1.7Hz', '0.9Hz']", '1H', 6.55, 6.55), ('s', [], '6H', 2.97, 2.97), ('m', [], '2H', 1.49, 1.41), ('m', [], '2H', 1.09, 1.03)] | 14 | 6 | 14 |
10.1002_adsc.202400401 | O=C1CCCc2ccc(C3(F)CC3)cc21 | 18 | 18 | [0.42418137 0.11347657 0.57109837 0.17988282] | [0.11598709 0.19765626 0.88039733 0.28007814] | 1H NMR | 400 MHz | CDCl3 | 7.85-7.75 (m, 1H, H10), 7.51 (dd, 3JHH = 8.0 Hz, 4JHH =2.1 Hz, 1H, H2), 7.29-7.26 (m, 1H, H3), 2.97 (t, 3JHH = 6.1 Hz, 2H, H7), 2.66 (dd, 3JHH = 7.3 Hz, 3JHH = 5.8 Hz, 2H, H5), 2.19-2.07 (m, 2H, H6), 1.55-1.42 (m, 2H, H12), 1.19-0.99 (m, 2H, H12) | null | [('m', [], '1H', 7.85, 7.75), ('dd', "['8.0Hz', '2.1Hz']", '1H', 7.51, 7.51), ('m', [], '1H', 7.29, 7.26), ('t', ['6.1Hz'], '2H', 2.97, 2.97), ('dd', "['7.3Hz', '5.8Hz']", '2H', 2.66, 2.66), ('m', [], '2H', 2.19, 2.07), ('m', [], '2H', 1.55, 1.42), ('m', [], '2H', 1.19, 0.99)] | 13 | 7 | 13 |
10.1002_adsc.202400401 | OCc1ccc(C2(F)CC2)cc1 | 18 | 18 | [0.42362906 0.5308594 0.57275534 0.59726565] | [0.11598709 0.61367189 0.87929265 0.67929693] | 1H NMR | 500 MHz | CDCl3 | 7.36 (d, 3JHH = 7.8 Hz, 2H, H3), 7.27 (d, 3JHH = 8.1 Hz, 2H, H2), 4.69 (s, 2H, H5), 1.76 (s, 1H), 1.53-1.44 (m, 2H, H7), 1.10-1.02 (m, 2H, H7) | null | [('d', ['7.8Hz'], '2H', 7.36, 7.36), ('d', ['8.1Hz'], '2H', 7.27, 7.27), ('s', [], '2H', 4.69, 4.69), ('s', [], '1H', 1.76, 1.76), ('m', [], '2H', 1.53, 1.44), ('m', [], '2H', 1.1, 1.02)] | 11 | 5 | 11 |
10.1002_adsc.202400401 | COc1ccc(C#N)cc1C1(F)CC1 | 19 | 19 | [0.42915225 0.11445313 0.56723215 0.19453126] | [0.11598709 0.21210938 0.87984499 0.29414063] | 1H NMR | 500 MHz | CDCl3 | 7.72 (app t, 4JHH = 2.0 Hz, 1H, H2), 7.64 (ddd, 3JHH = 8.6 Hz, 4JHH = 2.2 Hz, J = 1.2 Hz, 1H, H4), 6.97 (dd, 3JHH = 8.7 Hz, 5JHH = 0.7 Hz, 1H, H5), 3.94 (s, 3H, H7), 1.44-1.33 (m, 2H, H9), 1.11-1.03 (m, 2H, H9) | null | [('app t', ['2.0Hz'], '1H', 7.72, 7.72), ('ddd', "['8.6Hz', '2.2Hz', '1.2Hz']", '1H', 7.64, 7.64), ('dd', "['8.7Hz', '0.7Hz']", '1H', 6.97, 6.97), ('s', [], '3H', 3.94, 3.94), ('m', [], '2H', 1.44, 1.33), ('m', [], '2H', 1.11, 1.03)] | 10 | 5 | 10 |
10.1002_adsc.202400401 | FC1(c2ccc3ccccc3n2)CC1 | 19 | 19 | [0.42473371 0.59257815 0.5694414 0.65820312] | [0.11543478 0.67421876 0.88094957 0.89453132] | 1H NMR | 600 MHz | CDCl3 | 8.17 (d, 3JHH = 8.6 Hz, 1H, H3), 7.95 (d, 3JHH = 8.5 Hz, 1H, H6), 7.81 (d, 3JHH = 8.1 Hz, 1H, H9), 7.77 (d, 3JHH = 8.6 Hz, 1H, H2), 7.69-7.65 (m, 1H, H7), 7.51-7.47 (m, 1H, H8), 1.64-1.53 (m, 4H, H11) | null | [('d', ['8.6Hz'], '1H', 8.17, 8.17), ('d', ['8.5Hz'], '1H', 7.95, 7.95), ('d', ['8.1Hz'], '1H', 7.81, 7.81), ('d', ['8.6Hz'], '1H', 7.77, 7.77), ('m', [], '1H', 7.69, 7.65), ('m', [], '1H', 7.51, 7.47), ('m', [], '4H', 1.64, 1.53)] | 10 | 7 | 10 |
10.1002_adsc.202400401 | CNC(=O)c1ccc(C2(F)CC2)nc1 | 20 | 20 | [0.41203035 0.25351565 0.58214476 0.33164065] | [0.11488246 0.34726565 0.88039733 0.56679689] | 1H NMR | 600 MHz | CDCl3 | 8.81 (s, 1H, H5), 8.09 (dd, 3JHH = 8.2 Hz, 3JHH = 2.3 Hz, 1H, H3), 7.68 (dd, 3JHH = 8.3 Hz, 3JHH = 1.7 Hz, 1H, H2), 6.17 (s, 1H, NH), 3.03 (d, 3JHH = 4.9 Hz, 3H, H7), 1.55-1.46 (m, 4H, H9) | null | [('s', [], '1H', 8.81, 8.81), ('dd', "['8.2Hz', '2.3Hz']", '1H', 8.09, 8.09), ('dd', "['8.3Hz', '1.7Hz']", '1H', 7.68, 7.68), ('s', [], '1H', 6.17, 6.17), ('d', ['4.9Hz'], '3H', 3.03, 3.03), ('m', [], '4H', 1.55, 1.46)] | 11 | 6 | 11 |
10.1002_adsc.202400401 | CC(C)(C)C1CC=C(C2(F)CC2)CC1 | 21 | 21 | [0.42031514 0.38496094 0.5749646 0.46328126] | [0.11598709 0.47890626 0.88039733 0.54375003] | 1H NMR | 500 MHz | CDCl3 | 5.81 (tt, 3JHH = 3.4 Hz, 4JHH = 1.4 Hz, 1H, H2), 2.14-1.98 (m, 3H, CH2), 1.91-1.78 (m, 2H, CH2), 1.30-1.16 (m, 2H, H4, CH2), 1.12-1.02 (m, 2H, H10), 0.87 (s, 9H, H8), 0.83-0.72 (m, 2H, H10) | null | [('tt', "['3.4Hz', '1.4Hz']", '1H', 5.81, 5.81), ('m', [], '3H', 2.14, 1.98), ('m', [], '2H', 1.91, 1.78), ('m', [], '2H', 1.3, 1.16), ('m', [], '2H', 1.12, 1.02), ('s', [], '9H', 0.87, 0.87), ('m', [], '2H', 0.83, 0.72)] | 21 | 7 | 21 |
10.1002_adsc.202400401 | C[Si](C1(CC1)F)(C1C=CC=CC=1)C1C=CC=CC=1 | 27 | 27 | [0.45566357 0.42421876 0.53961617 0.47421877] | [0.11598709 0.49101565 0.88039733 0.67617189] | 1H NMR | 600 MHz | CDCl3 | 7.70-7.60 (m, 4H, HAr), 7.46-7.37 (m, 6H, HAr), 1.08 (m, 2H, H2), 0.62 (s, 3H, CH3), 0.56 (m, 2H, H2) | null | [('m', [], '4H', 7.7, 7.6), ('m', [], '6H', 7.46, 7.37), ('m', [], '2H', 1.08, 1.08), ('s', [], '3H', 0.62, 0.62), ('m', [], '2H', 0.56, 0.56)] | 17 | 5 | 17 |
10.1002_adsc.202400401 | O=C1c2ccccc2C(=O)N1OC(=O)C1(F)CC1 | 31 | 31 | [0.41313498 0.35742191 0.58214476 0.43085938] | [0.11598709 0.44609378 0.88039733 0.54453127] | 1H NMR | 500 MHz | CDCl3 | 7.91 (dd, 3JHH = 5.5 Hz, 4JHH = 3.1 Hz, 2H, HAr), 7.81 (dd, 3JHH = 5.5 Hz, 4JHH = 3.1 Hz, 2H, HAr), 1.68 (s, 2H, H3), 1.67-1.64 (m, 2H, H3) | null | [('dd', "['5.5Hz', '3.1Hz']", '2H', 7.91, 7.91), ('dd', "['5.5Hz', '3.1Hz']", '2H', 7.81, 7.81), ('s', [], '2H', 1.68, 1.68), ('m', [], '2H', 1.67, 1.64)] | 8 | 3 | 8 |
10.1002_adsc.202400401 | O(C(=O)CN(C)CC(=O)O[Na])[Na] | 31 | 31 | [0.41037338 0.70859381 0.5854587 0.74921879] | [0.11598709 0.76718756 0.88260659 0.90000006] | 1H NMR | 400 MHz | CD3OD | 2.95 (s, 4H, H2), 2.24 (s, 3H, H3) | null | [('s', [], '4H', 2.95, 2.95), ('s', [], '3H', 2.24, 2.24)] | 7 | 2 | 7 |
10.1002_adsc.202400401 | C=C(B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1 | 37 | 37 | [0.44406489 0.18281251 0.55121485 0.28945314] | [0.11543478 0.30703126 0.87984499 0.37109379] | 1H NMR | 400 MHz | CDCl3 | 6.58 (s, 2H, H2), 1.27 (s, 24H, H4) | null | [('s', [], '2H', 6.58, 6.58), ('s', [], '24H', 1.27, 1.27)] | 26 | 2 | 26 |
10.1002_adsc.202400401 | CC1(C)OB(C2(B3OC(C)(C)C(C)(C)O3)CC2)OC1(C)C | 38 | 38 | [0.44406489 0.42539065 0.55231953 0.53164064] | [0.11598709 0.54882816 0.87874031 0.61367189] | 1H NMR | 400 MHz | CDCl3 | 1.19 (s, 24H, H4), 0.77 (s, 4H, H2) | null | [('s', [], '24H', 1.19, 1.19), ('s', [], '4H', 0.77, 0.77)] | 28 | 2 | 28 |
10.1039_d0cc05939k | C[Si](C)(C)C#Cc1ccc(C#N)cc1 | 2 | 2 | [0.40595484 0.21289064 0.58932493 0.28320314] | [0.11764406 0.31562501 0.87818797 0.45976565] | 1H NMR | 500 MHz | CDCl3 | 7.59 (d, J = 8.6 Hz, 2H), 7.53 (d, J = 8.6 Hz, 2H), 0.26 (s, 9H) | null | [('d', ['8.6Hz'], '2H', 7.59, 7.59), ('d', ['8.6Hz'], '2H', 7.53, 7.53), ('s', [], '9H', 0.26, 0.26)] | 13 | 3 | 13 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.