Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_b922489k | Cc1cccc(C)c1-c1noc2ccccc12 | 2 | 2 | [0.40961268 0.12441407 0.51464156 0.21660157] | [0.1182957 0.23476564 0.88334828 0.3464844 ] | 1H NMR | 400 MHz | CDCl3 | 7.70 (td, J = 8.5, 0.8 Hz, 1H), 7.61 (ddd, J = 8.2, 6.9, 1.2 Hz, 1H), 7.41 (bd, J = 7.7 Hz, 1H), 7.35-7.29 (m, 2H), 7.20 (brd, J = 7.5 Hz, 2H), 2.15 (s, 6H) | null | [('td', ['8.5Hz', '0.8Hz'], '1H', 7.7, 7.7), ('ddd', ['8.2Hz', '6.9Hz', '1.2Hz'], '1H', 7.61, 7.61), ('brd', ['7.7Hz'], '1H', 7.41, 7.41), ('m', [], '2H', 7.35, 7.29), ('brd', ['7.5Hz'], '2H', 7.2, 7.2), ('s', [], '6H', 2.15, 2.15)] | 13 | 7 | 13 |
10.1039_b922489k | Cc1cccc(C)c1-c1noc2ccccc12 | 2 | 2 | [0.40961268 0.12441407 0.51464156 0.21660157] | [0.1182957 0.23476564 0.88334828 0.3464844 ] | 13C NMR | 100 MHz | CDCl3 | 163.1, 157.7, 137.7, 129.8, 129.4, 127.6 (2C), 127.1, 123.6, 121.9 (2C), 121.8, 110.0, 20.1 (2C) | null | [(163.1, None, None), (157.7, None, None), (137.7, None, None), (129.8, None, None), (129.4, None, None), (127.6, None, None), (127.1, None, None), (123.6, None, None), (121.9, None, None), (121.8, None, None), (110.0, None, None), (20.1, None, None)] | 15 | 12 | 12 |
10.1039_b922489k | CCc1ccccc1-c1noc2ccccc12 | 2 | 2 | [0.42398505 0.41953127 0.5505725 0.51171879] | [0.1182957 0.53046879 0.88334828 0.62578128] | 1H NMR | 400 MHz | CDCl3 | 7.68-7.66 (m, 1H), 7.62-7.59 (m, 2H), 7.52-7.45 (m, 3H), 7.40-7.33 (m, 2H), 2.78 (q, J = 7.5 Hz, 2H), 1.18 (t, J = 7.5 Hz, 3H) | null | [('m', [], '1H', 7.68, 7.66), ('m', [], '2H', 7.62, 7.59), ('m', [], '3H', 7.52, 7.45), ('m', [], '2H', 7.4, 7.33), ('q', ['7.5Hz'], '2H', 2.78, 2.78), ('t', ['7.5Hz'], '3H', 1.18, 1.18)] | 13 | 10 | 13 |
10.1039_b922489k | CCc1ccccc1-c1noc2ccccc12 | 2 | 2 | [0.42398505 0.41953127 0.5505725 0.51171879] | [0.1182957 0.53046879 0.88334828 0.62578128] | 13C NMR | 100 MHz | CDCl3 | 163.0, 158.0, 143.9, 130.2, 130.0, 129.7, 129.4, 127.1, 126.0, 123.7, 122.2 (2C), 109.9, 26.6, 15.8 | null | [(163.0, None, None), (158.0, None, None), (143.9, None, None), (130.2, None, None), (130.0, None, None), (129.7, None, None), (129.4, None, None), (127.1, None, None), (126.0, None, None), (123.7, None, None), (122.2, None, None), (109.9, None, None), (26.6, None, None), (15.8, None, None)] | 15 | 15 | 14 |
10.1039_b922489k | COc1ccccc1-c1noc2ccccc12 | 2 | 2 | [0.44720197 0.69453129 0.55223086 0.78515632] | [0.11884849 0.80468757 0.88334828 0.90156254] | 1H NMR | 400 MHz | CDCl3 | 7.70 (brd, J = 8.0 Hz, 1H), 7.67 (dd, J = 7.5, 1.7 Hz, 1H), 7.63 (brd, J = 8.4 Hz, 1H), 7.58-7.50 (m, 2H), 7.33-7.29 (m, 1H), 7.14-7.09 (m, 2H), 3.86 (s, 3H) | null | [('brd', ['8.0Hz'], '1H', 7.7, 7.7), ('dd', ['7.5Hz', '1.7Hz'], '1H', 7.67, 7.67), ('brd', ['8.4Hz'], '1H', 7.63, 7.63), ('m', [], '2H', 7.58, 7.5), ('m', [], '1H', 7.33, 7.29), ('m', [], '2H', 7.14, 7.09), ('s', [], '3H', 3.86, 3.86)] | 11 | 9 | 11 |
10.1039_b922489k | COc1ccccc1-c1noc2ccccc12 | 2 | 2 | [0.44720197 0.69453129 0.55223086 0.78515632] | [0.11884849 0.80468757 0.88334828 0.90156254] | 13C NMR | 100 MHz | CDCl3 | 163.2, 157.4, 156.4, 131.6, 131.3, 129.4, 123.5, 123.1, 121.9, 120.9, 117.6, 111.4, 109.7, 55.5 | null | [(163.2, None, None), (157.4, None, None), (156.4, None, None), (131.6, None, None), (131.3, None, None), (129.4, None, None), (123.5, None, None), (123.1, None, None), (121.9, None, None), (120.9, None, None), (117.6, None, None), (111.4, None, None), (109.7, None, None), (55.5, None, None)] | 14 | 14 | 14 |
10.1039_b922489k | O=[N+]([O-])c1ccccc1-c1noc2ccccc12 | 3 | 3 | [0.43061847 0.11972657 0.57213109 0.20214846] | [0.11884849 0.22265627 0.88279547 0.31953126] | 1H NMR | 400 MHz | CDCl3 | 8.22-8.19 (m, 1H), 7.84-7.72 (m, 3H), 7.69-7.67 (m, 1H), 7.64-7.60 (m, 1H), 7.47 (brd, J = 8.0 Hz, 1H), 7.36-7.32 (m, 1H) | null | [('m', [], '1H', 8.22, 8.19), ('m', [], '3H', 7.84, 7.72), ('m', [], '1H', 7.69, 7.67), ('m', [], '1H', 7.64, 7.6), ('brd', ['8.0Hz'], '1H', 7.47, 7.47), ('m', [], '1H', 7.36, 7.32)] | 8 | 8 | 8 |
10.1039_b922489k | O=[N+]([O-])c1ccccc1-c1noc2ccccc12 | 3 | 3 | [0.43061847 0.11972657 0.57213109 0.20214846] | [0.11884849 0.22265627 0.88279547 0.31953126] | 13C NMR | 100 MHz | CDCl3 | 163.0, 155.7, 148.7, 133.5, 132.2, 131.1, 130.1, 125.0, 124.1, 123.5, 120.9 (2C), 110.15 | null | [(163.0, None, None), (155.7, None, None), (148.7, None, None), (133.5, None, None), (132.2, None, None), (131.1, None, None), (130.1, None, None), (125.0, None, None), (124.1, None, None), (123.5, None, None), (120.9, None, None), (110.15, None, None)] | 13 | 13 | 12 |
10.1039_b922489k | c1ccc2c(-c3noc4ccccc34)cccc2c1 | 3 | 3 | [0.44664917 0.38671879 0.55388922 0.47890626] | [0.11884849 0.50000004 0.88279547 0.61093756] | 1H NMR | 400 MHz | CDCl3 | 8.18 (d, J = 8.4 Hz, 1H), 8.06 (brd, J = 8.3 Hz, 1H), 7.98 (brd, J = 7.6 Hz, 1H), 7.82 (dd, J = 1.2, 7.1 Hz, 1H), 7.74 (brd, J = 8.5 Hz, 1H), 7.66-7.51 (m, 5H), 7.35-7.31 (m, 1H) | null | [('d', ['8.4Hz'], '1H', 8.18, 8.18), ('brd', ['8.3Hz'], '1H', 8.06, 8.06), ('brd', ['7.6Hz'], '1H', 7.98, 7.98), ('dd', ['1.2Hz', '7.1Hz'], '1H', 7.82, 7.82), ('brd', ['8.5Hz'], '1H', 7.74, 7.74), ('m', [], '5H', 7.66, 7.51), ('m', [], '1H', 7.35, 7.31)] | 11 | 11 | 11 |
10.1039_b922489k | c1ccc2c(-c3noc4ccccc34)cccc2c1 | 3 | 3 | [0.44664917 0.38671879 0.55388922 0.47890626] | [0.11884849 0.50000004 0.88279547 0.61093756] | 13C NMR | 100 MHz | CDCl3 | 163.3, 157.5, 133.9, 131.3, 130.4, 129.9, 128.4, 128.3, 127.0, 126.4, 125.7, 125.5, 125.2, 123.7, 122.4, 122.3, 110.0 | null | [(163.3, None, None), (157.5, None, None), (133.9, None, None), (131.3, None, None), (130.4, None, None), (129.9, None, None), (128.4, None, None), (128.3, None, None), (127.0, None, None), (126.4, None, None), (125.7, None, None), (125.5, None, None), (125.2, None, None), (123.7, None, None), (122.4, None, None), (122... | 17 | 17 | 17 |
10.1039_b922489k | c1ccc2cc(-c3noc4ccccc34)ccc2c1 | 3 | 3 | [0.42840733 0.69609378 0.57157829 0.79921876] | [0.11940127 0.82031257 0.88334828 0.88437506] | 1H NMR | 400 MHz | CDCl3 | 8.48 (s, 1H), 8.12-7.93 (m, 5H), 7.71-7.69 (m, 1H), 7.65-7.58 (m, 3H), 7.45-7.41 (m, 1H) | null | [('s', [], '1H', 8.48, 8.48), ('m', [], '5H', 8.12, 7.93), ('m', [], '1H', 7.71, 7.69), ('m', [], '3H', 7.65, 7.58), ('m', [], '1H', 7.45, 7.41)] | 11 | 11 | 11 |
10.1039_b922489k | CC(C)c1ccc(-c2noc3ccccc23)cc1 | 4 | 4 | [0.45604648 0.20703127 0.54449191 0.32460939] | [0.11884849 0.35000001 0.88279547 0.46328126] | 13C NMR | 100 MHz | CDCl3 | 163.8, 157.2, 151.3, 129.7, 128.1 (2C), 127.2 (2C), 126.4, 123.7, 122.3, 120.6, 110.1, 34.1, 23.9 (2C) | null | [(163.8, None, None), (157.2, None, None), (151.3, None, None), (129.7, None, None), (128.1, None, None), (127.2, None, None), (126.4, None, None), (123.7, None, None), (122.3, None, None), (120.6, None, None), (110.1, None, None), (34.1, None, None), (23.9, None, None)] | 16 | 13 | 13 |
10.1039_b922489k | c1ccc(-c2ccc(-c3noc4ccccc34)cc2)cc1 | 4 | 4 | [0.43780466 0.54296879 0.51408881 0.66953131] | [0.11884849 0.69375001 0.88334828 0.80625006] | 1H NMR | 400 MHz | CDCl3 | 8.09-8.06 (m, 2H), 8.00 (td, J = 8.0, 0.9 Hz, 1H), 7.83-7.80 (m, 2H), 7.70-7.68 (m, 3H), 7.65-7.61 (m, 1H), 7.53-7.48 (m, 2H), 7.44-7.40 (m, 2H) | null | [('m', [], '2H', 8.09, 8.06), ('td', ['8.0Hz', '0.9Hz'], '1H', 8.0, 8.0), ('m', [], '2H', 7.83, 7.8), ('m', [], '3H', 7.7, 7.68), ('m', [], '1H', 7.65, 7.61), ('m', [], '2H', 7.53, 7.48), ('m', [], '2H', 7.44, 7.4)] | 13 | 9 | 13 |
10.1039_b922489k | c1ccc(-c2ccc(-c3noc4ccccc34)cc2)cc1 | 4 | 4 | [0.43780466 0.54296879 0.51408881 0.66953131] | [0.11884849 0.69375001 0.88334828 0.80625006] | 13C NMR | 100 MHz | CDCl3 | 163.8, 156.8, 142.9, 140.1, 129.7, 128.9 (2C), 128.4 (2C), 127.8, 127.7 (3C), 127.1 (2C), 123.8, 122.1, 120.4, 110.1 | null | [(163.8, None, None), (156.8, None, None), (142.9, None, None), (140.1, None, None), (129.7, None, None), (128.9, None, None), (128.4, None, None), (127.8, None, None), (127.7, None, None), (127.1, None, None), (123.8, None, None), (122.1, None, None), (120.4, None, None), (110.1, None, None)] | 19 | 15 | 14 |
10.1039_b922489k | Brc1cccc(-c2noc3ccccc23)c1 | 5 | 5 | [0.40795432 0.12558594 0.49529414 0.22109376] | [0.1182957 0.25156252 0.88334828 0.34765629] | 1H NMR | 400 MHz | CDCl3 | 8.15 (d, J = 1.8 Hz, 1H), 7.93 (d, J = 7.6 Hz, 2H), 7.71-7.63 (m, 3H), 7.49-7.42 (m, 2H) | null | [('d', ['1.8Hz'], '1H', 8.15, 8.15), ('d', ['7.6Hz'], '2H', 7.93, 7.93), ('m', [], '3H', 7.71, 7.63), ('m', [], '2H', 7.49, 7.42)] | 8 | 8 | 8 |
10.1039_b922489k | Brc1cccc(-c2noc3ccccc23)c1 | 5 | 5 | [0.40795432 0.12558594 0.49529414 0.22109376] | [0.1182957 0.25156252 0.88334828 0.34765629] | 13C NMR | 100 MHz | CDCl3 | 163.9, 156.0, 133.2, 130.9 (2C), 130.6, 130.0, 126.6, 124.1, 123.1, 121.9, 120.0, 110.3 | null | [(163.9, None, None), (156.0, None, None), (133.2, None, None), (130.9, None, None), (130.6, None, None), (130.0, None, None), (126.6, None, None), (124.1, None, None), (123.1, None, None), (121.9, None, None), (120.0, None, None), (110.3, None, None)] | 13 | 13 | 12 |
10.1039_b922489k | CC(c1ccccc1)c1noc2ccccc12 | 5 | 5 | [0.44996589 0.41484378 0.55167806 0.50703129] | [0.11884849 0.52734379 0.88334828 0.63984379] | 1H NMR | 400 MHz | CDCl3 | 7.47-7.44 (m, 1H), 7.38 (ddd, J = 8.2, 7.0, 1.2 Hz, 1H), 7.28-7.22 (m, 4H), 7.20-7.14 (m, 2H), 7.05 (ddd, J = 8.0, 7.0, 0.9 Hz, 1H), 4.46 (q, J = 7.2 Hz, 1H), 1.78 (d, J = 7.2 Hz, 3H) | null | [('m', [], '1H', 7.47, 7.44), ('ddd', ['8.2Hz', '7.0Hz', '1.2Hz'], '1H', 7.38, 7.38), ('m', [], '4H', 7.28, 7.22), ('m', [], '2H', 7.2, 7.14), ('ddd', ['8.0Hz', '7.0Hz', '0.9Hz'], '1H', 7.05, 7.05), ('q', ['7.2Hz'], '1H', 4.46, 4.46), ('d', ['7.2Hz'], '3H', 1.78, 1.78)] | 13 | 9 | 13 |
10.1039_b922489k | CC(c1ccccc1)c1noc2ccccc12 | 5 | 5 | [0.44996589 0.41484378 0.55167806 0.50703129] | [0.11884849 0.52734379 0.88334828 0.63984379] | 13C NMR | 100 MHz | CDCl3 | 163.2, 161.0, 142.3, 129.5, 128.8 (2C), 127.5 (2C), 127.0, 123.0, 121.9, 121.0, 109.8, 38.0, 20.0 | null | [(163.2, None, None), (161.0, None, None), (142.3, None, None), (129.5, None, None), (128.8, None, None), (127.5, None, None), (127.0, None, None), (123.0, None, None), (121.9, None, None), (121.0, None, None), (109.8, None, None), (38.0, None, None), (20.0, None, None)] | 15 | 13 | 13 |
10.1039_b922489k | COc1ccc(-c2noc3ccccc23)cc1 | 5 | 5 | [0.45604648 0.70390628 0.54228075 0.81796881] | [0.11940127 0.83750006 0.88224267 0.90312503] | 1H NMR | 400 MHz | CDCl3 | 7.95-7.91 (m, 3H), 7.65-7.56 (m, 2 H), 7.37 (ddd, J = 8.0, 6.9, 1.1 Hz, 1H), 7.11-7.09 (m, 1H), 7.08-7.06 (m, 1H), 3.89 (s, 3H) | null | [('m', [], '3H', 7.95, 7.91), ('m', [], '2H', 7.65, 7.56), ('ddd', ['8.0Hz', '6.9Hz', '1.1Hz'], '1H', 7.37, 7.37), ('m', [], '1H', 7.11, 7.09), ('m', [], '1H', 7.08, 7.06), ('s', [], '3H', 3.89, 3.89)] | 11 | 7 | 11 |
10.1002_anie.201608210 | CCCCC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 2 | 2 | [0.11829045 0.7648438 0.37306986 0.83203133] | [0.11576287 0.86562502 0.88060666 0.90625008] | 1H NMR | 600 MHz | CDCl3 | 8.43 (d, J = 8.8 Hz, 2H), 8.32 (d, J = 8.8 Hz, 2H), 2.31 (t, J = 8.0 Hz, 2H), 1.60-1.63 (m, 2H), 1.21-1.31 (m, 2H), 0.88 (t, J = 7.5 Hz, 3H) | null | [('d', ['8.8Hz'], '2H', 8.43, 8.43), ('d', ['8.8Hz'], '2H', 8.32, 8.32), ('t', ['8.0Hz'], '2H', 2.31, 2.31), ('m', [], '2H', 1.63, 1.6), ('m', [], '2H', 1.31, 1.21), ('t', ['7.5Hz'], '3H', 0.88, 0.88)] | 14 | 7 | 13 |
10.1002_anie.201608210 | CCCCC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 2 | 2 | [0.11829045 0.7648438 0.37306986 0.83203133] | [0.11576287 0.86562502 0.88060666 0.90625008] | 13C NMR | 150 MHz | CDCl3 | 170.19, 150.59, 143.22, 129.14, 123.51, 36.00, 29.88, 22.51, 13.37 | null | [(170.19, None, None), (150.59, None, None), (143.22, None, None), (129.14, None, None), (123.51, None, None), (36.0, None, None), (29.88, None, None), (22.51, None, None), (13.37, None, None)] | 11 | 9 | 9 |
10.1002_anie.201608210 | CCCCCC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 3 | 3 | [0.11791131 0.14140626 0.38570773 0.20742189] | [0.11525736 0.24531251 0.88363977 0.33164065] | 1H NMR | 600 MHz | CDCl3 | 8.41 (d, J = 8.8 Hz, 2H), 8.31 (d, J = 8.9 Hz, 2H), 2.29 (t, J = 8.1 Hz, 2H), 1.55-1.62 (m, 2H), 1.20-1.33 (m, 4H), 0.87 (t, J = 7.5 Hz, 3H) | null | [('d', ['8.8Hz'], '2H', 8.41, 8.41), ('d', ['8.9Hz'], '2H', 8.31, 8.31), ('t', ['8.1Hz'], '2H', 2.29, 2.29), ('m', [], '2H', 1.62, 1.55), ('m', [], '4H', 1.33, 1.2), ('t', ['7.5Hz'], '3H', 0.87, 0.87)] | 16 | 8 | 15 |
10.1002_anie.201608210 | CCCCCC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 3 | 3 | [0.11791131 0.14140626 0.38570773 0.20742189] | [0.11525736 0.24531251 0.88363977 0.33164065] | 13C NMR | 150 MHz | CDCl3 | 170.54, 150.36, 143.53, 129.50, 123.73, 35.91, 30.49, 23.43, 21.74, 13.32 | null | [(170.54, None, None), (150.36, None, None), (143.53, None, None), (129.5, None, None), (123.73, None, None), (35.91, None, None), (30.49, None, None), (23.43, None, None), (21.74, None, None), (13.32, None, None)] | 12 | 10 | 10 |
10.1002_anie.201608210 | CCCCCCCC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 3 | 3 | [0.12182905 0.34296876 0.42867648 0.40937501] | [0.11500461 0.44453126 0.88363977 0.5304688 ] | 1H NMR | 600 MHz | CDCl3 | 8.39 (d, J = 9.1 Hz, 2H), 8.28 (d, J = 9.1 Hz, 2H), 2.26 (t, J = 7.5 Hz, 2H), 1.56 (t, J = 7.3 Hz, 2H), 1.22-1.23 (m, 8H), 0.85 (t, J = 7.0 Hz, 3H) | null | [('d', ['9.1Hz'], '2H', 8.39, 8.39), ('d', ['9.1Hz'], '2H', 8.28, 8.28), ('t', ['7.5Hz'], '2H', 2.26, 2.26), ('t', ['7.3Hz'], '2H', 1.56, 1.56), ('m', [], '8H', 1.23, 1.22), ('t', ['7.0Hz'], '3H', 0.85, 0.85)] | 20 | 10 | 19 |
10.1002_anie.201608210 | CCCCCCCC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 3 | 3 | [0.12182905 0.34296876 0.42867648 0.40937501] | [0.11500461 0.44453126 0.88363977 0.5304688 ] | 13C NMR | 150 MHz | CDCl3 | 170.47, 150.83, 143.93, 129.96, 124.15, 36.43, 31.48, 28.76, 28.74, 24.20, 22.49, 13.98 | null | [(170.47, None, None), (150.83, None, None), (143.93, None, None), (129.96, None, None), (124.15, None, None), (36.43, None, None), (31.48, None, None), (28.76, None, None), (28.74, None, None), (24.2, None, None), (22.49, None, None), (13.98, None, None)] | 14 | 12 | 12 |
10.1002_anie.201608210 | O=C(CCCCC1CCCCC1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 3 | 3 | [0.11626839 0.54218755 0.40542281 0.60781255] | [0.11525736 0.64218752 0.88161773 0.72968755] | 1H NMR | 600 MHz | CDCl3 | 8.39 (d, J = 8.9 Hz, 2H), 8.28 (d, J = 8.9 Hz, 2H), 2.26 (t, J = 7.5 Hz, 2H), 1.68-1.58 (m,7H), 1.54 (p, J = 7.5 Hz, 2H), 1.27-1.07 (m, 6H), 0.79-0.81 (m, 2H) | null | [('d', ['8.9Hz'], '2H', 8.39, 8.39), ('d', ['8.9Hz'], '2H', 8.28, 8.28), ('t', ['7.5Hz'], '2H', 2.26, 2.26), ('m', [], '7H', 1.68, 1.58), ('p', ['7.5Hz'], '2H', 1.54, 1.54), ('m', [], '6H', 1.27, 1.07), ('m', [], '2H', 0.81, 0.79)] | 24 | 11 | 23 |
10.1002_anie.201608210 | O=C(CCCCC1CCCCC1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 3 | 3 | [0.11626839 0.54218755 0.40542281 0.60781255] | [0.11525736 0.64218752 0.88161773 0.72968755] | 13C NMR | 150 MHz | CDCl3 | 170.59, 151.04, 144.13, 130.18, 124.36, 37.53, 37.10, 36.69, 33.49, 26.81, 26.51, 26.25, 24.74 | null | [(170.59, None, None), (151.04, None, None), (144.13, None, None), (130.18, None, None), (124.36, None, None), (37.53, None, None), (37.1, None, None), (36.69, None, None), (33.49, None, None), (26.81, None, None), (26.51, None, None), (26.25, None, None), (24.74, None, None)] | 17 | 13 | 13 |
10.1002_anie.201608210 | CC1(CC(NS(c2ccc([N+](=O)[O-])cc2)(=O)=O)=O)CCCCC1 | 3 | 3 | [0.1167739 0.73828133 0.34880517 0.80781255] | [0.1156365 0.82031258 0.61723348 0.83593758] | 13C NMR | 150 MHz | CDCl3 | 169.09, 150.82, 143.97, 130.04, 124.11, 47.67, 37.73, 34.27, 25.82, 25.82, 21.79 | null | [(169.09, None, None), (150.82, None, None), (143.97, None, None), (130.04, None, None), (124.11, None, None), (47.67, None, None), (37.73, None, None), (34.27, None, None), (25.82, None, None), (25.82, None, None), (21.79, None, None)] | 15 | 11 | 11 |
10.1002_anie.201608210 | O=C(CC1C2CC3CC(C2)CC1C3)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 4 | 4 | [0.11702666 0.3685547 0.36119027 0.43281251] | [0.11525736 0.46953128 0.8826287 0.55546878] | 1H NMR | 600 MHz | CDCl3 | 8.41 (d, J = 9.0 Hz, 2H), 8.31 (d, J = 9.0 Hz, 2H), 2.20-2.21 (m, 2H), 1.99 (br, 2H), 1.96-1.98 (m, 3H), 1.68-1.72 (m, 3H), 1.56-1.60 (m, 3H), 1.54-1.56 (m, 4H) | null | [('d', ['9.0Hz'], '2H', 8.41, 8.41), ('d', ['9.0Hz'], '2H', 8.31, 8.31), ('m', [], '2H', 2.21, 2.2), ('br', [], '2H', 1.99, 1.99), ('m', [], '3H', 1.98, 1.96), ('m', [], '3H', 1.72, 1.68), ('m', [], '3H', 1.6, 1.56), ('m', [], '4H', 1.56, 1.54)] | 22 | 9 | 21 |
10.1002_anie.201608210 | O=C(CC1C2CC3CC(C2)CC1C3)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 4 | 4 | [0.11702666 0.3685547 0.36119027 0.43281251] | [0.11525736 0.46953128 0.8826287 0.55546878] | 13C NMR | 150 MHz | CDCl3 | 168.06, 150.35, 143.55, 129.59, 123.61, 50.62, 41.89, 35.95, 33.20, 30.50, 27.93 | null | [(168.06, None, None), (150.35, None, None), (143.55, None, None), (129.59, None, None), (123.61, None, None), (50.62, None, None), (41.89, None, None), (35.95, None, None), (33.2, None, None), (30.5, None, None), (27.93, None, None)] | 18 | 11 | 11 |
10.1002_anie.201608210 | CCCCC(C)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 5 | 5 | [0.11778494 0.16523438 0.34880517 0.24687501] | [0.1156365 0.25898438 0.47771145 0.2730469 ] | 1H NMR | 600 MHz | CDCl3 | 8.38 (d, J = 9.1 Hz, 2H), 8.09 (d, J = 9.1 Hz, 2H), 4.51 (br, 1H), 3.39-3.45 (m, 1H), 1.39-1.43 (m, 2H), 1.14-1.27 (m, 4H), 1.09 (d, J = 6.6 Hz, 3H), 0.83 (t, J = 7.1 Hz, 3H) | null | [('d', ['9.1Hz'], '2H', 8.38, 8.38), ('d', ['9.1Hz'], '2H', 8.09, 8.09), ('br', [], '1H', 4.51, 4.51), ('m', [], '1H', 3.45, 3.39), ('m', [], '2H', 1.43, 1.39), ('m', [], '4H', 1.27, 1.14), ('d', ['6.6Hz'], '3H', 1.09, 1.09), ('t', ['7.1Hz'], '3H', 0.83, 0.83)] | 18 | 9 | 18 |
10.1002_anie.201608210 | CCCCC(C)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 5 | 5 | [0.11778494 0.16523438 0.34880517 0.24687501] | [0.1156365 0.25898438 0.47771145 0.2730469 ] | 13C NMR | 150 MHz | CDCl3 | 149.90, 147.29, 128.16, 124.31, 50.65, 37.14, 30.92, 27.67, 22.24, 13.83 | null | [(149.9, None, None), (147.29, None, None), (128.16, None, None), (124.31, None, None), (50.65, None, None), (37.14, None, None), (30.92, None, None), (27.67, None, None), (22.24, None, None), (13.83, None, None)] | 12 | 10 | 10 |
10.1002_anie.201608210 | CCCCC(CC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 5 | 5 | [0.11803769 0.37910157 0.34880517 0.46171878] | [0.11525736 0.49765627 0.88363977 0.58359377] | 1H NMR | 600 MHz | CDCl3 | 8.38 (d, J = 9.0 Hz, 2H), 8.09 (d, J = 9.0 Hz, 2H), 4.49 (s, 1H), 3.19-3.36 (m, 1H), 1.43-1.54 (m, 2H), 1.32-1.41 (m, 2H), 1.14-1.23 (m, 4H), 0.82 (t, J = 7.5 Hz, 3H), 0.80 (t, J = 7.4 Hz, 3H) | null | [('d', ['9.0Hz'], '2H', 8.38, 8.38), ('d', ['9.0Hz'], '2H', 8.09, 8.09), ('s', [], '1H', 4.49, 4.49), ('m', [], '1H', 3.36, 3.19), ('m', [], '2H', 1.54, 1.43), ('m', [], '2H', 1.41, 1.32), ('m', [], '4H', 1.23, 1.14), ('t', ['7.5Hz'], '3H', 0.82, 0.82), ('t', ['7.4Hz'], '3H', 0.8, 0.8)] | 20 | 10 | 20 |
10.1002_anie.201608210 | CCCCC(CC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 5 | 5 | [0.11803769 0.37910157 0.34880517 0.46171878] | [0.11525736 0.49765627 0.88363977 0.58359377] | 13C NMR | 150 MHz | CDCl3 | 149.85, 147.40, 128.14, 124.25, 56.13, 34.39, 30.92, 27.48, 22.34, 13.84, 9.65 | null | [(149.85, None, None), (147.4, None, None), (128.14, None, None), (124.25, None, None), (56.13, None, None), (34.39, None, None), (30.92, None, None), (27.48, None, None), (22.34, None, None), (13.84, None, None), (9.65, None, None)] | 13 | 11 | 11 |
10.1002_anie.201608210 | CCCCC(CCCC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 5 | 5 | [0.11829045 0.59453128 0.34829966 0.67265628] | [0.11374082 0.70781253 0.88313423 0.79375003] | 1H NMR | 600 MHz | CDCl3 | 8.37 (d, J = 9.0 Hz, 2H), 8.08 (d, J = 9.0 Hz, 2H), 4.53 (d, J = 8.7 Hz, 1H), 3.17-3.55 (m, 1H), 1.42-1.48 (m, 2H), 1.31-1.44 (m, 2H), 1.09-1.23 (m, 8H), 0.81 (t, J = 7.2 Hz, 6H) | null | [('d', ['9.0Hz'], '2H', 8.37, 8.37), ('d', ['9.0Hz'], '2H', 8.08, 8.08), ('d', ['8.7Hz'], '1H', 4.53, 4.53), ('m', [], '1H', 3.55, 3.17), ('m', [], '2H', 1.48, 1.42), ('m', [], '2H', 1.44, 1.31), ('m', [], '8H', 1.23, 1.09), ('t', ['7.2Hz'], '6H', 0.81, 0.81)] | 24 | 8 | 24 |
10.1002_anie.201608210 | CCCCC(CCCC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 5 | 5 | [0.11829045 0.59453128 0.34829966 0.67265628] | [0.11374082 0.70781253 0.88313423 0.79375003] | 13C NMR | 150 MHz | CDCl3 | 149.84, 147.42, 128.16, 124.22, 54.85, 34.87, 27.44, 22.35, 13.84 | null | [(149.84, None, None), (147.42, None, None), (128.16, None, None), (124.22, None, None), (54.85, None, None), (34.87, None, None), (27.44, None, None), (22.35, None, None), (13.84, None, None)] | 15 | 9 | 9 |
10.1002_anie.201608210 | CCCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 5 | 6 | [0.11803769 0.80468758 0.38949912 0.87343752] | [0.11424633 0.09213868 0.8826287 0.17929688] | 1H NMR | 600 MHz | CDCl3 | 8.37 (d, J = 9.0 Hz, 2H), 8.05 (d, J = 9.0 Hz, 2H), 4.51 (s, 1H), 3.02 (td, J = 7.1, 6.1 Hz, 2H), 1.52-1.43 (m, 2H), 1.31-1.16 (m, 6H), 0.85 (t, J = 7.1 Hz, 3H) | null | [('d', ['9.0Hz'], '2H', 8.37, 8.37), ('d', ['9.0Hz'], '2H', 8.05, 8.05), ('s', [], '1H', 4.51, 4.51), ('td', ['7.1Hz', '6.1Hz'], '2H', 3.02, 3.02), ('m', [], '2H', 1.52, 1.43), ('m', [], '6H', 1.31, 1.16), ('t', ['7.1Hz'], '3H', 0.85, 0.85)] | 18 | 9 | 18 |
10.1002_anie.201608210 | CCCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 5 | 6 | [0.11803769 0.80468758 0.38949912 0.87343752] | [0.11424633 0.09213868 0.8826287 0.17929688] | 13C NMR | 150 MHz | CDCl3 | 149.47, 145.62, 127.82, 123.93, 42.98, 30.70, 29.21, 25.65, 21.97, 13.45 | null | [(149.47, None, None), (145.62, None, None), (127.82, None, None), (123.93, None, None), (42.98, None, None), (30.7, None, None), (29.21, None, None), (25.65, None, None), (21.97, None, None), (13.45, None, None)] | 12 | 10 | 10 |
10.1002_anie.201608210 | CCCCCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 6 | 6 | [0.11803769 0.18896486 0.42943478 0.25703126] | [0.11475184 0.29179689 0.8826287 0.37929689] | 1H NMR | 600 MHz | CDCl3 | 8.39 (d, J = 9.1 Hz, 2H), 8.08 (d, J = 9.1 Hz, 2H), 4.59 (s, 1H), 3.04 (td, J = 7.1, 6.1 Hz, 2H), 1.50 (p, J = 7.2 Hz, 2H), 1.32-1.21 (m, 10H), 0.89 (t, J = 7.1 Hz, 3H) | null | [('d', ['9.1Hz'], '2H', 8.39, 8.39), ('d', ['9.1Hz'], '2H', 8.08, 8.08), ('s', [], '1H', 4.59, 4.59), ('td', ['7.1Hz', '6.1Hz'], '2H', 3.04, 3.04), ('p', ['7.2Hz'], '2H', 1.5, 1.5), ('m', [], '10H', 1.32, 1.21), ('t', ['7.1Hz'], '3H', 0.89, 0.89)] | 22 | 11 | 22 |
10.1002_anie.201608210 | CCCCCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 6 | 6 | [0.11803769 0.18896486 0.42943478 0.25703126] | [0.11475184 0.29179689 0.8826287 0.37929689] | 13C NMR | 150 MHz | CDCl3 | 149.58, 145.61, 127.82, 123.93, 42.97, 31.22, 29.22, 28.60, 28.50, 25.98, 22.12, 13.58 | null | [(149.58, None, None), (145.61, None, None), (127.82, None, None), (123.93, None, None), (42.97, None, None), (31.22, None, None), (29.22, None, None), (28.6, None, None), (28.5, None, None), (25.98, None, None), (22.12, None, None), (13.58, None, None)] | 14 | 12 | 12 |
10.1002_anie.201608210 | COC(=O)C(CC1CCCCC1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 7 | 7 | [0.11652115 0.0944336 0.33667281 0.19892579] | [0.11424633 0.23437502 0.88212326 0.34453128] | 1H NMR | 600 MHz | CDCl3 | 8.37 (d, J = 9.0 Hz, 2H), 8.05 (d, J = 9.1 Hz, 2H), 5.18 (d, J = 9.1 Hz, 1H), 4.07 (td, J = 9.6, 4.9 Hz, 1H), 3.53 (s, 3H), 1.63-1.73 (m, 5H), 1.49-1.61 (m, 2H), 1.41-1.57 (m, 1H), 1.12-1.26 (m, 3H), 0.83-0.98 (m, 2H) | null | [('d', ['9.0Hz'], '2H', 8.37, 8.37), ('d', ['9.1Hz'], '2H', 8.05, 8.05), ('d', ['9.1Hz'], '1H', 5.18, 5.18), ('td', ['9.6Hz', '4.9Hz'], '1H', 4.07, 4.07), ('s', [], '3H', 3.53, 3.53), ('m', [], '5H', 1.73, 1.63), ('m', [], '2H', 1.61, 1.49), ('m', [], '1H', 1.57, 1.41), ('m', [], '3H', 1.26, 1.12), ('m', [], '2H', 0.98... | 22 | 10 | 22 |
10.1002_anie.201608210 | COC(=O)C(CC1CCCCC1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 7 | 7 | [0.11652115 0.0944336 0.33667281 0.19892579] | [0.11424633 0.23437502 0.88212326 0.34453128] | 13C NMR | 150 MHz | CDCl3 | 171.96, 149.64, 145.20, 128.06, 123.75, 53.39, 52.10, 40.34, 33.01, 31.55, 30.47, 25.77, 25.36 | null | [(171.96, None, None), (149.64, None, None), (145.2, None, None), (128.06, None, None), (123.75, None, None), (53.39, None, None), (52.1, None, None), (40.34, None, None), (33.01, None, None), (31.55, None, None), (30.47, None, None), (25.77, None, None), (25.36, None, None)] | 16 | 12 | 13 |
10.1002_anie.201608210 | CCCCC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1 | 7 | 7 | [0.11829045 0.35566407 0.3485524 0.4914063 ] | [0.11525736 0.52617191 0.88363977 0.66132817] | 1H NMR | 600 MHz | CDCl3 | 8.09 (d, J = 9.0 Hz, 2H), 7.75 (d, J = 9.0 Hz, 2H), 7.41-7.43 (m, 4H), 7.36-7.39 (m, 1H), 7.34 (d, J = 8.2 Hz, 2H), 7.08-7.04 (d, J = 7.8 Hz, 2H), 5.17 (d, J = 7.2 Hz, 1H), 4.46 (q, J = 7.4 Hz, 1H), 1.87 (dddd, J = 13.7, 10.3, 7.3, 4.9 Hz, 1H), 1.76 (dddd, J = 13.8, 10.3, 7.2, 5.0 Hz, 1H), 1.32 (qt, J = 7.0, 1.3 Hz, 3H... | null | [('d', ['9.0Hz'], '2H', 8.09, 8.09), ('d', ['9.0Hz'], '2H', 7.75, 7.75), ('m', [], '4H', 7.43, 7.41), ('m', [], '1H', 7.39, 7.36), ('d', ['8.2Hz'], '2H', 7.34, 7.34), ('d', ['7.8Hz'], '2H', 7.08, 7.04), ('d', ['7.2Hz'], '1H', 5.17, 5.17), ('q', ['7.4Hz'], '1H', 4.46, 4.46), ('dddd', ['13.7Hz', '10.3Hz', '7.3Hz', '4.9Hz... | 24 | 13 | 24 |
10.1002_anie.201608210 | CCCCC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1 | 7 | 7 | [0.11829045 0.35566407 0.3485524 0.4914063 ] | [0.11525736 0.52617191 0.88363977 0.66132817] | 13C NMR | 150 MHz | CDCl3 | 149.03, 146.18, 140.51, 139.64, 138.48, 128.42, 127.77, 127.16, 126.73, 126.64, 126.43, 123.26, 58.13, 36.63, 27.59, 21.72, 13.37 | null | [(149.03, None, None), (146.18, None, None), (140.51, None, None), (139.64, None, None), (138.48, None, None), (128.42, None, None), (127.77, None, None), (127.16, None, None), (126.73, None, None), (126.64, None, None), (126.43, None, None), (123.26, None, None), (58.13, None, None), (36.63, None, None), (27.59, None,... | 23 | 17 | 17 |
10.1002_anie.201608210 | CCCCC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 | 7 | 7 | [0.11829045 0.67148444 0.34931068 0.7832032 ] | [0.11576287 0.79531252 0.58488055 0.81093752] | 1H NMR | 600 MHz | CDCl3 | 8.17 (d, J = 9.1 Hz, 2H), 7.76 (d, J = 9.1 Hz, 2H), 7.13 (d, J = 8.6 Hz, 2H), 6.97 (d, J = 8.7 Hz, 2H), 5.03 (br, 1H), 4.40 (q, J = 7.3 Hz, 1H), 1.79 (dddd, J = 14.9, 10.4, 7.3, 4.9 Hz, 1H), 1.66-1.73 (m, 1H), 1.21-1.32 (m, 3H), 1.09-1.16 (m, 1H), 0.85 (t, J = 7.2 Hz, 3H) | null | [('d', ['9.1Hz'], '2H', 8.17, 8.17), ('d', ['9.1Hz'], '2H', 7.76, 7.76), ('d', ['8.6Hz'], '2H', 7.13, 7.13), ('d', ['8.7Hz'], '2H', 6.97, 6.97), ('br', [], '1H', 5.03, 5.03), ('q', ['7.3Hz'], '1H', 4.4, 4.4), ('dddd', ['14.9Hz', '10.4Hz', '7.3Hz', '4.9Hz'], '1H', 1.79, 1.79), ('m', [], '1H', 1.73, 1.66), ('m', [], '3H'... | 19 | 10 | 19 |
10.1002_anie.201608210 | CCCCC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 | 7 | 7 | [0.11829045 0.67148444 0.34931068 0.7832032 ] | [0.11576287 0.79531252 0.58488055 0.81093752] | 13C NMR | 150 MHz | CDCl3 | 149.35, 146.04, 138.21, 133.30, 128.24, 127.69, 127.54, 123.40, 57.65, 36.60, 27.45, 21.65, 13.31 | null | [(149.35, None, None), (146.04, None, None), (138.21, None, None), (133.3, None, None), (128.24, None, None), (127.69, None, None), (127.54, None, None), (123.4, None, None), (57.65, None, None), (36.6, None, None), (27.45, None, None), (21.65, None, None), (13.31, None, None)] | 17 | 13 | 13 |
10.1002_anie.201608210 | CCCCC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1 | 8 | 8 | [0.11803769 0.14140626 0.34880517 0.24726563] | [0.11424633 0.28281252 0.88363977 0.39296877] | 1H NMR | 600 MHz | CDCl3 | 8.14 (d, J = 8.8 Hz, 2H), 7.74 (d, J = 8.7 Hz, 2H), 7.10-7.11 (m, 2H), 6.93-6.95 (m, 1H), 6.86 (s, 1H), 5.14 (br, 1H), 4.60 (q, J = 7.5 Hz, 1H), 1.74-1.84 (m, 1H), 1.70 (dq, J = 13.4, 6.2 Hz, 1H), 1.27-1.34 (m, 3H), 1.11-1.19 (m, 1H), 0.87 (t, J = 7.7 Hz, 3H) | null | [('d', ['8.8Hz'], '2H', 8.14, 8.14), ('d', ['8.7Hz'], '2H', 7.74, 7.74), ('m', [], '2H', 7.11, 7.1), ('m', [], '1H', 6.95, 6.93), ('s', [], '1H', 6.86, 6.86), ('br', [], '1H', 5.14, 5.14), ('q', ['7.5Hz'], '1H', 4.6, 4.6), ('m', [], '1H', 1.84, 1.74), ('dq', ['13.4Hz', '6.2Hz'], '1H', 1.7, 1.7), ('m', [], '3H', 1.34, 1... | 19 | 12 | 19 |
10.1002_anie.201608210 | CCCCC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1 | 8 | 8 | [0.11803769 0.14140626 0.34880517 0.24726563] | [0.11424633 0.28281252 0.88363977 0.39296877] | 13C NMR | 150 MHz | CDCl3 | 149.21, 145.89, 141.55, 134.02, 129.41, 127.61, 127.38, 126.31, 124.53, 123.32, 57.85, 36.53, 27.45, 21.65, 13.32 | null | [(149.21, None, None), (145.89, None, None), (141.55, None, None), (134.02, None, None), (129.41, None, None), (127.61, None, None), (127.38, None, None), (126.31, None, None), (124.53, None, None), (123.32, None, None), (57.85, None, None), (36.53, None, None), (27.45, None, None), (21.65, None, None), (13.32, None, N... | 17 | 15 | 15 |
10.1002_anie.201608210 | CCCCC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C(C)(C)C)cc1 | 8 | 8 | [0.11829045 0.68984377 0.34829966 0.82109378] | [0.11424633 0.85703131 0.8826287 0.89609381] | 1H NMR | 600 MHz | CDCl3 | 8.07 (d, J = 8.9 Hz, 2H), 7.70 (d, J = 8.9 Hz, 2H), 7.02 (d, J = 8.8 Hz, 2H), 6.87 (d, J = 8.8 Hz, 2H), 5.17 (d, J = 7.2 Hz, 1H), 4.46 (q, J = 7.4 Hz, 1H), 1.87 (dddd, J = 13.3, 10.1, 7.8, 4.9 Hz, 1H), 1.76-1.78 (m, 1H), 1.32 (qt, J = 7.1, 1.5 Hz, 3H), 1.27 (s, 9H), 1.14-1.23 (m, 1H), 0.91 (t, J = 8.0 Hz, 3H) | null | [('d', ['8.9Hz'], '2H', 8.07, 8.07), ('d', ['8.9Hz'], '2H', 7.7, 7.7), ('d', ['8.8Hz'], '2H', 7.02, 7.02), ('d', ['8.8Hz'], '2H', 6.87, 6.87), ('d', ['7.2Hz'], '1H', 5.17, 5.17), ('q', ['7.4Hz'], '1H', 4.46, 4.46), ('dddd', ['13.3Hz', '10.1Hz', '7.8Hz', '4.9Hz'], '1H', 1.87, 1.87), ('m', [], '1H', 1.78, 1.76), ('qt', [... | 28 | 11 | 28 |
10.1002_anie.201608210 | CCCCC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C(C)(C)C)cc1 | 8 | 8 | [0.11829045 0.68984377 0.34829966 0.82109378] | [0.11424633 0.85703131 0.8826287 0.89609381] | 13C NMR | 150 MHz | CDCl3 | 149.76, 145.88, 138.27, 133.21, 125.14, 125.01, 124.54, 122.11, 57.75, 36.55, 34.11, 31 | null | [(149.76, None, None), (145.88, None, None), (138.27, None, None), (133.21, None, None), (125.14, None, None), (125.01, None, None), (124.54, None, None), (122.11, None, None), (57.75, None, None), (36.55, None, None), (34.11, None, None), (31.0, None, None)] | 21 | 15 | 12 |
10.1002_anie.201608210 | CCCCC(C)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 9 | 9 | [0.11803769 0.53359377 0.34880517 0.6195313 ] | [0.11525736 0.6320313 0.56162686 0.64609377] | 1H NMR | 600 MHz | CDCl3 | 8.35 (d, J = 9.0 Hz, 2H), 7.98 (d, J = 9.0 Hz, 2H), 3.99-4.05 (m, 1H), 2.72 (s, 3H), 1.35-1.37 (m, 2H), 1.18-1.28 (m, 4H), 0.91 (d, J = 7.1 Hz, 3H), 0.85 (t, J = 7.2 Hz, 3H) | null | [('d', ['9.0Hz'], '2H', 8.35, 8.35), ('d', ['9.0Hz'], '2H', 7.98, 7.98), ('m', [], '1H', 4.05, 3.99), ('s', [], '3H', 2.72, 2.72), ('m', [], '2H', 1.37, 1.35), ('m', [], '4H', 1.28, 1.18), ('d', ['7.1Hz'], '3H', 0.91, 0.91), ('t', ['7.2Hz'], '3H', 0.85, 0.85)] | 20 | 9 | 20 |
10.1002_anie.201608210 | CCCCC(C)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 9 | 9 | [0.11803769 0.53359377 0.34880517 0.6195313 ] | [0.11525736 0.6320313 0.56162686 0.64609377] | 13C NMR | 150 MHz | CDCl3 | 149.76, 146.18, 128.09, 124.27, 53.38, 33.89, 28.51, 27.38, 22.28, 17.57, 13.90 | null | [(149.76, None, None), (146.18, None, None), (128.09, None, None), (124.27, None, None), (53.38, None, None), (33.89, None, None), (28.51, None, None), (27.38, None, None), (22.28, None, None), (17.57, None, None), (13.9, None, None)] | 13 | 11 | 11 |
10.1002_anie.201608210 | CC(Br)CCC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 12 | 12 | [0.1185432 0.3214844 0.37332263 0.38906252] | [0.11424633 0.42539065 0.88363977 0.55742191] | 1H NMR | 500 MHz | CDCl3 | 8.32 (d, J = 8.8 Hz, 2H), 8.15 (d, J = 8.9 Hz, 2H), 4.87-4.92 (m, 1H), 2.42-2.48 (m, 2H), 1.87-1.95 (m, 2H), 1.48 (d, J = 6.3 Hz, 3H) | null | [('d', ['8.8Hz'], '2H', 8.32, 8.32), ('d', ['8.9Hz'], '2H', 8.15, 8.15), ('m', [], '1H', 4.92, 4.87), ('m', [], '2H', 2.48, 2.42), ('m', [], '2H', 1.95, 1.87), ('d', ['6.3Hz'], '3H', 1.48, 1.48)] | 13 | 7 | 12 |
10.1002_anie.201608210 | CC(Br)CCC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 12 | 12 | [0.1185432 0.3214844 0.37332263 0.38906252] | [0.11424633 0.42539065 0.88363977 0.55742191] | 13C NMR | 125 MHz | CDCl3 | 172.32, 150.31, 147.17, 128.41, 123.93, 55.70, 39.22, 29.87, 20.46 | null | [(172.32, None, None), (150.31, None, None), (147.17, None, None), (128.41, None, None), (123.93, None, None), (55.7, None, None), (39.22, None, None), (29.87, None, None), (20.46, None, None)] | 11 | 9 | 9 |
10.1002_anie.201608210 | CC(CCCC(NS(c1ccc([N+](=O)[O-])cc1)(=O)=O)=O)Br | 12 | 12 | [0.38343292 0.5695313 0.65818019 0.63671879] | [0.11424633 0.66992195 0.52674636 0.70742189] | 1H NMR | 600 MHz | CDCl3 | 8.38 (d, J = 8.5 Hz, 2H), 8.27 (d, J = 8.5 Hz, 2H), 4.02-4.07 (m, 1H), 2.32 (t, J = 6.5 Hz, 2H), 1.72-1.81 (m, 2H), 1.66 (d, J = 6.6 Hz, 3H), 1.50-1.59 (m, 1H), 1.18-1.27 (m, 1H) | null | [('d', ['8.5Hz'], '2H', 8.38, 8.38), ('d', ['8.5Hz'], '2H', 8.27, 8.27), ('m', [], '1H', 4.07, 4.02), ('t', ['6.5Hz'], '2H', 2.32, 2.32), ('m', [], '2H', 1.81, 1.72), ('d', ['6.6Hz'], '3H', 1.66, 1.66), ('m', [], '1H', 1.59, 1.5), ('m', [], '1H', 1.27, 1.18)] | 15 | 8 | 14 |
10.1002_anie.201608210 | CC(CCCC(NS(c1ccc([N+](=O)[O-])cc1)(=O)=O)=O)Br | 12 | 12 | [0.38343292 0.5695313 0.65818019 0.63671879] | [0.11424633 0.66992195 0.52674636 0.70742189] | 13C NMR | 150 MHz | CDCl3 | 170.64, 150.80, 144.04, 129.83, 124.19, 50.48, 39.74, 30.94, 26.34, 22.47 | null | [(170.64, None, None), (150.8, None, None), (144.04, None, None), (129.83, None, None), (124.19, None, None), (50.48, None, None), (39.74, None, None), (30.94, None, None), (26.34, None, None), (22.47, None, None)] | 12 | 10 | 10 |
10.1002_anie.201608210 | CCCCC(Br)CCC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 13 | 13 | [0.44131435 0.09335938 0.7486673 0.15957032] | [0.11487822 0.18945314 0.52017466 0.22695314] | 1H NMR | 600 MHz | CDCl3 | 8.39 (d, J = 8.4 Hz, 2H), 8.28 (d, J = 8.6 Hz, 2H), 3.98-4.08 (m, 1H), 2.27-2.32 (m, 2H), 1.72-1.80 (m, 3H), 1.48-1.63 (m, 2H), 1.35-1.40 (m, 1H), 1.18-1.25 (m, 2H), 0.88-1.01 (m, 3H) | null | [('d', ['8.4Hz'], '2H', 8.39, 8.39), ('d', ['8.6Hz'], '2H', 8.28, 8.28), ('m', [], '1H', 4.08, 3.98), ('m', [], '2H', 2.32, 2.27), ('m', [], '3H', 1.8, 1.72), ('m', [], '2H', 1.63, 1.48), ('m', [], '1H', 1.4, 1.35), ('m', [], '2H', 1.25, 1.18), ('m', [], '3H', 1.01, 0.88)] | 19 | 10 | 18 |
10.1002_anie.201608210 | O=C(CCC1(Br)C2CC3CC(C2)CC1C3)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 14 | 14 | [0.11652115 0.70703133 0.38494948 0.78515633] | [0.11525736 0.82031258 0.8826287 0.90781256] | 1H NMR | 600 MHz | CDCl3 | 8.41 (d, J = 8.9 Hz, 2H), 8.28 (d, J = 8.5 Hz, 2H), 2.26-2.28(m, 2H), 2.12-2.19 (m, 4H), 2.09 (s, 2H), 2.05 (s, 2H), 1.53-1.67 (m, 8H) | null | [('d', ['8.9Hz'], '2H', 8.41, 8.41), ('d', ['8.5Hz'], '2H', 8.28, 8.28), ('m', [], '2H', 2.28, 2.26), ('m', [], '4H', 2.19, 2.12), ('s', [], '2H', 2.09, 2.09), ('s', [], '2H', 2.05, 2.05), ('m', [], '8H', 1.67, 1.53)] | 23 | 9 | 22 |
10.1002_anie.201608210 | O=C(CCC1(Br)C2CC3CC(C2)CC1C3)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 14 | 14 | [0.11652115 0.70703133 0.38494948 0.78515633] | [0.11525736 0.82031258 0.8826287 0.90781256] | 13C NMR | 150 MHz | CDCl3 | 168.12, 150.88, 143.77, 130.00, 124.24, 63.90, 53.21, 49.28, 47.99, 40.15, 37.85, 34.35, 32.03 | null | [(168.12, None, None), (150.88, None, None), (143.77, None, None), (130.0, None, None), (124.24, None, None), (63.9, None, None), (53.21, None, None), (49.28, None, None), (47.99, None, None), (40.15, None, None), (37.85, None, None), (34.35, None, None), (32.03, None, None)] | 19 | 12 | 13 |
10.1002_anie.201608210 | CC(C)(CCC(NS(c1ccc([N+](=O)[O-])cc1)(=O)=O)=O)Cl | 15 | 15 | [0.11866958 0.38945316 0.3735754 0.45507816] | [0.11525736 0.4914063 0.8826287 0.6007813 ] | 1H NMR | 600 MHz | CDCl3 | 8.38 (d, J = 8.9 Hz, 2H), 8.27 (d, J = 8.9 Hz, 2H), 2.54 (t, J = 8.0 Hz, 2H), 2.00 (t, J = 8.0 Hz, 2H), 1.51 (s, 6H) | null | [('d', ['8.9Hz'], '2H', 8.38, 8.38), ('d', ['8.9Hz'], '2H', 8.27, 8.27), ('t', ['8.0Hz'], '2H', 2.54, 2.54), ('t', ['8.0Hz'], '2H', 2.0, 2.0), ('s', [], '6H', 1.51, 1.51)] | 15 | 6 | 14 |
10.1002_anie.201608210 | CC(C)(CCC(NS(c1ccc([N+](=O)[O-])cc1)(=O)=O)=O)Cl | 15 | 15 | [0.11866958 0.38945316 0.3735754 0.45507816] | [0.11525736 0.4914063 0.8826287 0.6007813 ] | 13C NMR | 150 MHz | CDCl3 | 150.78, 143.95, 129.85, 124.16, 69.47, 39.36, 32.66, 32.33 | null | [(150.78, None, None), (143.95, None, None), (129.85, None, None), (124.16, None, None), (69.47, None, None), (39.36, None, None), (32.66, None, None), (32.33, None, None)] | 12 | 9 | 8 |
10.1002_anie.201608210 | CCC(Br)CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 16 | 16 | [0.43373163 0.70546877 0.7006434 0.76953133] | [0.11424633 0.80625006 0.50450369 0.84375008] | 1H NMR | 600 MHz | CDCl3 | 8.37 (d, J = 8.4 Hz, 2H), 8.05 (d, J = 8.6 Hz, 2H), 4.74 (b, 1H), 3.38-4.08 (m, 1H), 3.02-3.08 (m, 2H), 1.71-1.82 (m, 3H), 1.68 (d, J = 6.7 Hz, 2H), 1.49-1.55 (m, 2H), 1.39-1.42 (m, 1H), 1.01 (t, J = 7.3 Hz, 1H) | null | [('d', ['8.4Hz'], '2H', 8.37, 8.37), ('d', ['8.6Hz'], '2H', 8.05, 8.05), ('br', [], '1H', 4.74, 4.74), ('m', [], '1H', 4.08, 3.38), ('m', [], '2H', 3.08, 3.02), ('m', [], '3H', 1.82, 1.71), ('d', ['6.7Hz'], '2H', 1.68, 1.68), ('m', [], '2H', 1.55, 1.49), ('m', [], '1H', 1.42, 1.39), ('t', ['7.3Hz'], '1H', 1.01, 1.01)] | 17 | 9 | 17 |
10.1002_anie.201608210 | CCCCC(C)N(Br)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 23 | 23 | [0.1185432 0.09394532 0.3485524 0.17968752] | [0.11525736 0.21542969 0.88363977 0.32519531] | 1H NMR | 600 MHz | CDCl3 | 8.39 (d, J = 9.2 Hz, 2H), 8.13 (d, J = 9.2 Hz, 2H), 3.82-3.85 (m, 1H), 1.45-1.51 (m, 2H), 1.25-1.37 (m, 4H), 1.00 (d, J = 6.9 Hz, 3H), 0.83 (t, J = 7.3 Hz, 3H) | null | [('d', ['9.2Hz'], '2H', 8.39, 8.39), ('d', ['9.2Hz'], '2H', 8.13, 8.13), ('m', [], '1H', 3.85, 3.82), ('m', [], '2H', 1.51, 1.45), ('m', [], '4H', 1.37, 1.25), ('d', ['6.9Hz'], '3H', 1.0, 1.0), ('t', ['7.3Hz'], '3H', 0.83, 0.83)] | 17 | 8 | 17 |
10.1002_anie.201608210 | CCCCC(C)N(Br)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 | 23 | 23 | [0.1185432 0.09394532 0.3485524 0.17968752] | [0.11525736 0.21542969 0.88363977 0.32519531] | 13C NMR | 150 MHz | CDCl3 | 150.51, 143.30, 129.91, 124.15, 59.61, 35.15, 28.13, 22.16, 19.49, 13.94 | null | [(150.51, None, None), (143.3, None, None), (129.91, None, None), (124.15, None, None), (59.61, None, None), (35.15, None, None), (28.13, None, None), (22.16, None, None), (19.49, None, None), (13.94, None, None)] | 12 | 10 | 10 |
10.1002_anie.201608210 | CC(=O)Oc1c(C(CCCC)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc(C(C)(C)C)c1 | 24 | 24 | [0.11829045 0.50429689 0.3485524 0.63007817] | [0.11424633 0.66640627 0.8826287 0.82421883] | 1H NMR | 600 MHz | CDCl3 | 8.01 (d, J = 8.9 Hz, 2H), 7.73 (d, J = 8.9 Hz, 2H), 6.83-6.84 (m, 2H), 6.73 (d, J = 8.6 Hz, 1H), 5.28 (d, J = 8.5 Hz, 1H), 4.55 (q, J = 8.1 Hz, 1H), 2.35 (s, 3H), 1.64-1.75 (m, 2H), 1.22-1.36 (m, 4H), 1.17 (s, 9H), 0.86 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.9Hz'], '2H', 8.01, 8.01), ('d', ['8.9Hz'], '2H', 7.73, 7.73), ('m', [], '2H', 6.84, 6.83), ('d', ['8.6Hz'], '1H', 6.73, 6.73), ('d', ['8.5Hz'], '1H', 5.28, 5.28), ('q', ['8.1Hz'], '1H', 4.55, 4.55), ('s', [], '3H', 2.35, 2.35), ('m', [], '2H', 1.75, 1.64), ('m', [], '4H', 1.36, 1.22), ('s', [], '9H', 1.17, 1... | 30 | 13 | 30 |
10.1002_anie.201608210 | CC(=O)Oc1c(C(CCCC)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc(C(C)(C)C)c1 | 24 | 24 | [0.11829045 0.50429689 0.3485524 0.63007817] | [0.11424633 0.66640627 0.8826287 0.82421883] | 13C NMR | 150 MHz | CDCl3 | 168.66, 152.05, 148.97, 147.14, 145.80, 128.05, 127.82, 126.38, 123.07, 122.45, 119.37, 52.79, 35.82, 34.04, 30.57, 27.54, 21.59, 20.64, 13.34 | null | [(168.66, None, None), (152.05, None, None), (148.97, None, None), (147.14, None, None), (145.8, None, None), (128.05, None, None), (127.82, None, None), (126.38, None, None), (123.07, None, None), (122.45, None, None), (119.37, None, None), (52.79, None, None), (35.82, None, None), (34.04, None, None), (30.57, None, N... | 23 | 19 | 19 |
10.1002_anie.201608210 | CC(=O)Oc1c(C(CCCC)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(OC(C)=O)cc(C(C)(C)C)c1 | 25 | 25 | [0.11816407 0.09375001 0.37205884 0.22578126] | [0.11525736 0.26093751 0.88313423 0.41953127] | 1H NMR | 600 MHz | CDCl3 | 8.01 (d, J = 8.9 Hz, 2H), 7.76 (d, J = 8.9 Hz, 2H), 6.67 (s, 2H), 5.42 (d, J = 10.0 Hz, 1H), 4.72-4.57 (m, 1H), 2.34 (s, 6H), 1.74 (ddd, J = 13.7, 9.0, 4.9 Hz, 1H), 1.58-1.64 (m, 1H), 1.24-1.37 (m, 4H), 1.15 (s, 9H), 0.87 (t, J = 7.0 Hz, 3H) | null | [('d', ['8.9Hz'], '2H', 8.01, 8.01), ('d', ['8.9Hz'], '2H', 7.76, 7.76), ('s', [], '2H', 6.67, 6.67), ('d', ['10.0Hz'], '1H', 5.42, 5.42), ('m', [], '1H', 4.72, 4.57), ('s', [], '6H', 2.34, 2.34), ('ddd', ['13.7Hz', '9.0Hz', '4.9Hz'], '1H', 1.74, 1.74), ('m', [], '1H', 1.64, 1.58), ('m', [], '4H', 1.37, 1.24), ('s', []... | 32 | 11 | 32 |
10.1002_anie.201608210 | CC(=O)Oc1c(C(CCCC)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(OC(C)=O)cc(C(C)(C)C)c1 | 25 | 25 | [0.11816407 0.09375001 0.37205884 0.22578126] | [0.11525736 0.26093751 0.88313423 0.41953127] | 13C NMR | 150 MHz | CDCl3 | 168.35, 152.87, 149.46, 148.14, 145.86, 128.13, 123.48, 120.99, 117.58, 77.21, 50.24, 34.74, 34.69, 30.81, 30.79, 28.15, 21.92, 21.16, 13.73 | null | [(168.35, None, None), (152.87, None, None), (149.46, None, None), (148.14, None, None), (145.86, None, None), (128.13, None, None), (123.48, None, None), (120.99, None, None), (117.58, None, None), (77.21, None, None), (50.24, None, None), (34.74, None, None), (34.69, None, None), (30.81, None, None), (30.79, None, No... | 25 | 17 | 19 |
10.1021_acscatal.6b02918 | CC1(C)OB(CCCc2ccccc2)OC1(C)C | 3 | 3 | [0.12040566 0.22500001 0.35348449 0.27421876] | [0.11764406 0.30234377 0.87929265 0.54609379] | 1H NMR | 500 MHz | CDCl3 | 7.26-7.12 (m, 5H), 2.59 (t, J = 8 Hz, 2H), 1.75-1.69 (m, 2H), 1.22 (s, 12H), 0.81 (t, J = 8 Hz, 2H) | null | [('m', [], '5H', 7.26, 7.12), ('t', ['8Hz'], '2H', 2.59, 2.59), ('m', [], '2H', 1.75, 1.69), ('s', [], '12H', 1.22, 1.22), ('t', ['8Hz'], '2H', 0.81, 0.81)] | 23 | 7 | 23 |
10.1021_acscatal.6b02918 | CC1(C)OB(CCCc2ccccc2)OC1(C)C | 3 | 3 | [0.12040566 0.22500001 0.35348449 0.27421876] | [0.11764406 0.30234377 0.87929265 0.54609379] | 11B NMR | 160 MHz | CDCl3 | 34.1 | null | [(34.1, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CCCCCCCB1OC(C)(C)C(C)(C)O1 | 3 | 3 | [0.11957717 0.66914067 0.41230652 0.7371094 ] | [0.11709173 0.75312504 0.87818797 0.89843757] | 1H NMR | 500 MHz | CDCl3 | 1.42-1.36 (m, 2H), 1.29-1.25 (m, 8H), 1.23 (s, 12H), 0.86 (t, J = 7 Hz, 3H), 0.76 (t, J = 8 Hz, 2H) | null | [('m', [], '2H', 1.42, 1.36), ('m', [], '8H', 1.29, 1.25), ('s', [], '12H', 1.23, 1.23), ('t', ['7Hz'], '3H', 0.86, 0.86), ('t', ['8Hz'], '2H', 0.76, 0.76)] | 27 | 8 | 27 |
10.1021_acscatal.6b02918 | CCCCCCCB1OC(C)(C)C(C)(C)O1 | 3 | 3 | [0.11957717 0.66914067 0.41230652 0.7371094 ] | [0.11709173 0.75312504 0.87818797 0.89843757] | 11B NMR | 160 MHz | CDCl3 | 34.2 | null | [(34.2, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CC1(C)OB(CCOc2ccccc2)OC1(C)C | 4 | 4 | [0.11985333 0.20937501 0.36729248 0.27421876] | [0.11653942 0.29179689 0.87874031 0.53554689] | 1H NMR | 500 MHz | CDCl3 | 7.28-7.24 (m, 2H), 6.93-6.89 (m, 3H), 4.11 (t, J = 8 Hz, 2H), 1.37 (t, J = 8 Hz, 2H), 1.26 (s, 12H) | null | [('m', [], '2H', 7.28, 7.24), ('m', [], '3H', 6.93, 6.89), ('t', ['8Hz'], '2H', 4.11, 4.11), ('t', ['8Hz'], '2H', 1.37, 1.37), ('s', [], '12H', 1.26, 1.26)] | 21 | 6 | 21 |
10.1021_acscatal.6b02918 | CC1(C)OB(CCOc2ccccc2)OC1(C)C | 4 | 4 | [0.11985333 0.20937501 0.36729248 0.27421876] | [0.11653942 0.29179689 0.87874031 0.53554689] | 11B NMR | 160 MHz | CDCl3 | 33.3 | null | [(33.3, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | COc1ccc(CCCB2OC(C)(C)C(C)(C)O2)cc1 | 4 | 4 | [0.11985333 0.60859379 0.44958809 0.67578132] | [0.11764406 0.69296881 0.87818797 0.87109382] | 1H NMR | 300 MHz | CDCl3 | 7.11-7.06 (m, 2H), 6.84-6.78 (m, 2H), 3.78 (s, 3H), 2.54 (t, J = 8 Hz, 2H), 1.74-1.63 (m, 2H), 1.24 (s, 12H), 0.80 (t, J = 7 Hz, 2H) | null | [('m', [], '2H', 7.11, 7.06), ('m', [], '2H', 6.84, 6.78), ('s', [], '3H', 3.78, 3.78), ('t', ['8Hz'], '2H', 2.54, 2.54), ('m', [], '2H', 1.74, 1.63), ('s', [], '12H', 1.24, 1.24), ('t', ['7Hz'], '2H', 0.8, 0.8)] | 25 | 7 | 25 |
10.1021_acscatal.6b02918 | COc1ccc(CCCB2OC(C)(C)C(C)(C)O2)cc1 | 4 | 4 | [0.11985333 0.60859379 0.44958809 0.67578132] | [0.11764406 0.69296881 0.87818797 0.87109382] | 11B NMR | 96 MHz | CDCl3 | 34.0 | null | [(34.0, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CC1(C)OB(CCC2OCCCO2)OC1(C)C | 5 | 5 | [0.12068181 0.19619142 0.30791814 0.27656251] | [0.11709173 0.2966797 0.87818797 0.53906254] | 1H NMR | 500 MHz | CDCl3 | 4.46 (t, J = 5 Hz, 1H), 4.11-4.03 (m, 2H), 3.77-3.68 (m, 2H), 2.11-1.99 (m, 1H), 1.74-1.67 (m, 2H), 1.33-1.26 (m, 1H), 1.22 (s, 12H), 0.81 (t, J = 7 Hz, 2H) | null | [('t', ['5Hz'], '1H', 4.46, 4.46), ('m', [], '2H', 4.11, 4.03), ('m', [], '2H', 3.77, 3.68), ('m', [], '1H', 2.11, 1.99), ('m', [], '2H', 1.74, 1.67), ('m', [], '1H', 1.33, 1.26), ('s', [], '12H', 1.22, 1.22), ('t', ['7Hz'], '2H', 0.81, 0.81)] | 23 | 6 | 23 |
10.1021_acscatal.6b02918 | CC1(C)OB(CCC2OCCCO2)OC1(C)C | 5 | 5 | [0.12068181 0.19619142 0.30791814 0.27656251] | [0.11709173 0.2966797 0.87818797 0.53906254] | 11B NMR | 96 MHz | CDCl3 | 33.9 | null | [(33.9, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CC(=O)OCCCCCB1OC(C)(C)C(C)(C)O1 | 5 | 5 | [0.11930102 0.6011719 0.40098396 0.68320318] | [0.11709173 0.70000003 0.87818797 0.91093753] | 1H NMR | 300 MHz | CDCl3 | 4.03 (t, J = 7 Hz, 2H), 2.02 (s, 3H), 1.66-1.56 (m, 2H), 1.49-1.29 (m, 4H), 1.23 (s, 12H), 0.77 (t, J = 7 Hz, 2H) | null | [('t', ['7Hz'], '2H', 4.03, 4.03), ('s', [], '3H', 2.02, 2.02), ('m', [], '2H', 1.66, 1.56), ('m', [], '4H', 1.49, 1.29), ('s', [], '12H', 1.23, 1.23), ('t', ['7Hz'], '2H', 0.77, 0.77)] | 25 | 7 | 25 |
10.1021_acscatal.6b02918 | CC(=O)OCCCCCB1OC(C)(C)C(C)(C)O1 | 5 | 5 | [0.11930102 0.6011719 0.40098396 0.68320318] | [0.11709173 0.70000003 0.87818797 0.91093753] | 11B NMR | 96 MHz | CDCl3 | 34.1 | null | [(34.1, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | COC(=O)CCCCB1OC(C)(C)C(C)(C)O1 | 6 | 6 | [0.11957717 0.13144532 0.38054815 0.21484377] | [0.11709173 0.2339844 0.87818797 0.4449219 ] | 1H NMR | 500 MHz | CDCl3 | 3.65 (s, 3H), 2.29 (t, J = 8 Hz, 2H), 1.66-1.59 (m, 2H), 1.46-1.40 (m, 2H), 1.23 (s, 12H), 0.78 (t, J = 8 Hz, 2H) | null | [('s', [], '3H', 3.65, 3.65), ('t', ['8Hz'], '2H', 2.29, 2.29), ('m', [], '2H', 1.66, 1.59), ('m', [], '2H', 1.46, 1.4), ('s', [], '12H', 1.23, 1.23), ('t', ['8Hz'], '2H', 0.78, 0.78)] | 23 | 6 | 23 |
10.1021_acscatal.6b02918 | COC(=O)CCCCB1OC(C)(C)C(C)(C)O1 | 6 | 6 | [0.11957717 0.13144532 0.38054815 0.21484377] | [0.11709173 0.2339844 0.87818797 0.4449219 ] | 11B NMR | 160 MHz | CDCl3 | 34.0 | null | [(34.0, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CC1(C)OB(CCCCCCO)OC1(C)C | 6 | 6 | [0.1201295 0.54921876 0.38800446 0.61015628] | [0.11819637 0.64140628 0.87929265 0.85312506] | 1H NMR | 300 MHz | CDCl3 | 3.61 (t, J = 6 Hz, 2H), 1.57-1.50 (m, 2H), 1.45-1.35 (m, 2H), 1.35-1.27 (m, 4H), 1.23 (s, 12H), 0.76 (t, J = 8 Hz, 2H) | null | [('t', ['6Hz'], '2H', 3.61, 3.61), ('m', [], '2H', 1.57, 1.5), ('m', [], '2H', 1.45, 1.35), ('m', [], '4H', 1.35, 1.27), ('s', [], '12H', 1.23, 1.23), ('t', ['8Hz'], '2H', 0.76, 0.76)] | 25 | 8 | 24 |
10.1021_acscatal.6b02918 | CC1(C)OB(CCCCCCO)OC1(C)C | 6 | 6 | [0.1201295 0.54921876 0.38800446 0.61015628] | [0.11819637 0.64140628 0.87929265 0.85312506] | 11B NMR | 96 MHz | CDCl3 | 34.1 | null | [(34.1, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | C(CCCCCB1OC(C)(C)C(C)(C)O1)#N | 7 | 7 | [0.11985333 0.13183595 0.40208859 0.20097657] | [0.11764406 0.23203125 0.87818797 0.44296877] | 1H NMR | 300 MHz | CDCl3 | 2.32 (t, J = 7 Hz, 2H), 1.67-1.62 (m, 2H), 1.46-1.41 (m, 4H), 1.24 (s, 12H), 0.78 (t, J = 8 Hz, 2H) | null | [('t', ['7Hz'], '2H', 2.32, 2.32), ('m', [], '2H', 1.67, 1.62), ('m', [], '4H', 1.46, 1.41), ('s', [], '12H', 1.24, 1.24), ('t', ['8Hz'], '2H', 0.78, 0.78)] | 22 | 6 | 22 |
10.1021_acscatal.6b02918 | C(CCCCCB1OC(C)(C)C(C)(C)O1)#N | 7 | 7 | [0.11985333 0.13183595 0.40208859 0.20097657] | [0.11764406 0.23203125 0.87818797 0.44296877] | 11B NMR | 96 MHz | CDCl3 | 33.9 | null | [(33.9, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CC(B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1 | 7 | 7 | [0.11930102 0.50156252 0.25296233 0.625 ] | [0.11709173 0.64453125 0.87874031 0.88671882] | 1H NMR | 500 MHz | CDCl3 | 1.22 (s, 12H), 1.21 (s, 12H), 1.03 (d, J = 7 Hz, 3H), 0.71 (q, J = 7 Hz, 1H) | null | [('s', [], '12H', 1.22, 1.22), ('s', [], '12H', 1.21, 1.21), ('d', ['7Hz'], '3H', 1.03, 1.03), ('q', ['7Hz'], '1H', 0.71, 0.71)] | 28 | 3 | 28 |
10.1021_acscatal.6b02918 | CC(B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1 | 7 | 7 | [0.11930102 0.50156252 0.25296233 0.625 ] | [0.11709173 0.64453125 0.87874031 0.88671882] | 11B NMR | 160 MHz | CDCl3 | 34.2 | null | [(34.2, None, None)] | 2 | 1 | 1 |
10.1021_acscatal.6b02918 | CC1(C)OB(CCCCCCCl)OC1(C)C | 8 | 8 | [0.11957717 0.13183595 0.4316377 0.20019533] | [0.11709173 0.23203125 0.87818797 0.47460941] | 1H NMR | 500 MHz | CDCl3 | 3.51 (t, J = 7 Hz, 2H), 1.79-1.72 (m, 2H), 1.46-1.37 (m, 4H), 1.34-1.28 (m, 2H), 1.23 (s, 12H), 0.77 (t, J = 8 Hz, 2H) | null | [('t', ['7Hz'], '2H', 3.51, 3.51), ('m', [], '2H', 1.79, 1.72), ('m', [], '4H', 1.46, 1.37), ('m', [], '2H', 1.34, 1.28), ('s', [], '12H', 1.23, 1.23), ('t', ['8Hz'], '2H', 0.77, 0.77)] | 24 | 7 | 24 |
10.1021_acscatal.6b02918 | CC1(C)OB(CCCCCCCl)OC1(C)C | 8 | 8 | [0.11957717 0.13183595 0.4316377 0.20019533] | [0.11709173 0.23203125 0.87818797 0.47460941] | 11B NMR | 160 MHz | CDCl3 | 34.1 | null | [(34.1, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | C=CCB1OC(C)(C)C(C)(C)O1 | 8 | 8 | [0.12040566 0.54843752 0.29052007 0.61562501] | [0.11764406 0.64687501 0.87874031 0.82578131] | 1H NMR | 500 MHz | CDCl3 | 5.91-5.82 (m, 1H), 5.02-4.92 (m, 2H), 1.73 (d, J = 7 Hz, 2H), 1.25 (s, 12H) | null | [('m', [], '1H', 5.91, 5.82), ('m', [], '2H', 5.02, 4.92), ('d', ['7Hz'], '2H', 1.73, 1.73), ('s', [], '12H', 1.25, 1.25)] | 17 | 4 | 17 |
10.1021_acscatal.6b02918 | C=CCB1OC(C)(C)C(C)(C)O1 | 8 | 8 | [0.12040566 0.54843752 0.29052007 0.61562501] | [0.11764406 0.64687501 0.87874031 0.82578131] | 11B NMR | 160 MHz | CDCl3 | 32.0 | null | [(32.0, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | Cc1ccc(CB2OC(C)(C)C(C)(C)O2)cc1 | 9 | 9 | [0.12040566 0.1319336 0.34823744 0.1975586 ] | [0.11819637 0.22851564 0.87874031 0.43867188] | 1H NMR | 300 MHz | CDCl3 | 7.10-7.03 (m, 4H), 2.39 (s, 3H), 2.25 (s, 2H), 1.24 (s, 12H) | null | [('m', [], '4H', 7.1, 7.03), ('s', [], '3H', 2.39, 2.39), ('s', [], '2H', 2.25, 2.25), ('s', [], '12H', 1.24, 1.24)] | 21 | 5 | 21 |
10.1021_acscatal.6b02918 | Cc1ccc(CB2OC(C)(C)C(C)(C)O2)cc1 | 9 | 9 | [0.12040566 0.1319336 0.34823744 0.1975586 ] | [0.11819637 0.22851564 0.87874031 0.43867188] | 11B NMR | 96 MHz | CDCl3 | 33.1 | null | [(33.1, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CC1(C)OB(C/C=C/c2ccccc2)OC1(C)C | 9 | 9 | [0.12095797 0.55781254 0.40540253 0.62890625] | [0.11764406 0.65859376 0.87874031 0.90234382] | 1H NMR | 300 MHz | CDCl3 | 7.35-7.11 (m, 5H), 6.37 (d, J = 16 Hz, 1H), 6.33-6.22 (m, 1H), 1.87 (d, J = 7 Hz, 2H), 1.25 (s, 12H) | null | [('m', [], '5H', 7.35, 7.11), ('d', ['16Hz'], '1H', 6.37, 6.37), ('m', [], '1H', 6.33, 6.22), ('d', ['7Hz'], '2H', 1.87, 1.87), ('s', [], '12H', 1.25, 1.25)] | 21 | 7 | 21 |
10.1021_acscatal.6b02918 | CC1(C)OB(C/C=C/c2ccccc2)OC1(C)C | 9 | 9 | [0.12095797 0.55781254 0.40540253 0.62890625] | [0.11764406 0.65859376 0.87874031 0.90234382] | 13C NMR | 75 MHz | CDCl3 | 138.3, 130.3, 128.5, 126.6, 126.4, 125.9, 83.5, 24.9 | null | [(138.3, None, None), (130.3, None, None), (128.5, None, None), (126.6, None, None), (126.4, None, None), (125.9, None, None), (83.5, None, None), (24.9, None, None)] | 15 | 9 | 8 |
10.1021_acscatal.6b02918 | CC1(C)OB(C/C=C/c2ccccc2)OC1(C)C | 9 | 9 | [0.12095797 0.55781254 0.40540253 0.62890625] | [0.11764406 0.65859376 0.87874031 0.90234382] | 11B NMR | 96 MHz | CDCl3 | 33.0 | null | [(33.0, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | C=CC(C)(C)B1OC(C)(C)C(C)(C)O1 | 10 | 10 | [0.11957717 0.13105469 0.2573809 0.2496094 ] | [0.11764406 0.28046876 0.87874031 0.55546878] | 1H NMR | 300 MHz | CDCl3 | 5.98-5.89 (m, 1H), 4.91 (dd, J = 4, 2 Hz, 1H), 4.87 (dd, J = 4, 2 Hz, 1H), 1.20 (s, 12H), 1.05 (s, 6H) | null | [('m', [], '1H', 5.98, 5.89), ('dd', ['4Hz', '2Hz'], '1H', 4.91, 4.91), ('dd', ['4Hz', '2Hz'], '1H', 4.87, 4.87), ('s', [], '12H', 1.2, 1.2), ('s', [], '6H', 1.05, 1.05)] | 21 | 4 | 21 |
10.1021_acscatal.6b02918 | C=CC(C)(C)B1OC(C)(C)C(C)(C)O1 | 10 | 10 | [0.11957717 0.13105469 0.2573809 0.2496094 ] | [0.11764406 0.28046876 0.87874031 0.55546878] | 13C NMR | 75 MHz | CDCl3 | 146.7, 110.1, 83.3, 24.6, 23.5 | null | [(146.7, None, None), (110.1, None, None), (83.3, None, None), (24.6, None, None), (23.5, None, None)] | 11 | 6 | 5 |
10.1021_acscatal.6b02918 | C=CC(C)(C)B1OC(C)(C)C(C)(C)O1 | 10 | 10 | [0.11957717 0.13105469 0.2573809 0.2496094 ] | [0.11764406 0.28046876 0.87874031 0.55546878] | 11B NMR | 96 MHz | CDCl3 | 33.6 | null | [(33.6, None, None)] | 1 | 1 | 1 |
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