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_ol500614q | Brc1ccc(-c2ccccc2)cc1 | 5 | 5 | [0.14704045 0.62968753 0.26174306 0.67500004] | [0.14261818 0.69179689 0.85626185 0.75585945] | 1H NMR | 400 MHz | CDCl3 | 7.58-7.54 (m, 4H), 7.47-7.42 (m, 4H), 7.39-7.34 (m, 1H) | null | [('m', [], '4H', 7.58, 7.54), ('m', [], '4H', 7.47, 7.42), ('m', [], '1H', 7.39, 7.34)] | 9 | 5 | 9 |
10.1021_ol500614q | Brc1ccc(-c2ccccc2)cc1 | 5 | 5 | [0.14704045 0.62968753 0.26174306 0.67500004] | [0.14261818 0.69179689 0.85626185 0.75585945] | 13C NMR | 100 MHz | CDCl3 | 140.08, 139.95, 131.82, 128.87, 128.71, 127.60, 126.91, 121.50 | null | [(140.08, None, None), (139.95, None, None), (131.82, None, None), (128.87, None, None), (128.71, None, None), (127.6, None, None), (126.91, None, None), (121.5, None, None)] | 12 | 8 | 8 |
10.1021_ol500614q | c1(-c2ccc(-c3ccccc3)cc2)ccccc1 | 5 | 5 | [0.14759323 0.79531251 0.2636778 0.84218751] | [0.14261818 0.85703131 0.85681465 0.89921878] | 1H NMR | 400 MHz | CDCl3 | 7.68-7.63 (m, 8H), 7.49-7.44 (m, 4H), 7.39-7.34 (m, 2H) | null | [('m', [], '8H', 7.68, 7.63), ('m', [], '4H', 7.49, 7.44), ('m', [], '2H', 7.39, 7.34)] | 14 | 4 | 14 |
10.1021_ol500614q | c1(-c2ccc(-c3ccccc3)cc2)ccccc1 | 5 | 5 | [0.14759323 0.79531251 0.2636778 0.84218751] | [0.14261818 0.85703131 0.85681465 0.89921878] | 13C NMR | 100 MHz | CDCl3 | 140.68, 140.10, 128.80, 127.49, 127.33, 127.04 | null | [(140.68, None, None), (140.1, None, None), (128.8, None, None), (127.49, None, None), (127.33, None, None), (127.04, None, None)] | 18 | 6 | 6 |
10.1021_ol500614q | C(=O)(OC)c1cc(Br)ccc1-c1ccccc1 | 6 | 6 | [0.14704045 0.16982423 0.26146666 0.23164063] | [0.14261818 0.24023439 0.85681465 0.37617188] | 1H NMR | 400 MHz | CDCl3 | 7.98-7.94 (m, 1H), 7.67-7.62 (m, 1H), 7.42-7.34 (m, 3H), 7.30-7.26 (m, 3H), 3.64 (s, 3H) | null | [('m', [], '1H', 7.98, 7.94), ('m', [], '1H', 7.67, 7.62), ('m', [], '3H', 7.42, 7.34), ('m', [], '3H', 7.3, 7.26), ('s', [], '3H', 3.64, 3.64)] | 11 | 7 | 11 |
10.1021_ol500614q | C(=O)(OC)c1cc(Br)ccc1-c1ccccc1 | 6 | 6 | [0.14704045 0.16982423 0.26146666 0.23164063] | [0.14261818 0.24023439 0.85681465 0.37617188] | 13C NMR | 100 MHz | CDCl3 | 167.62, 141.37, 140.08, 134.19, 132.60, 132.34, 132.27, 128.14, 127.56, 121.06, 52.21 | null | [(167.62, None, None), (141.37, None, None), (140.08, None, None), (134.19, None, None), (132.6, None, None), (132.34, None, None), (132.27, None, None), (128.14, None, None), (127.56, None, None), (121.06, None, None), (52.21, None, None)] | 14 | 12 | 11 |
10.1021_ol500614q | c1(C#Cc2ccc(-c3ccccc3)c(C(=O)OC)c2)ccccc1 | 7 | 7 | [0.56052261 0.12636719 0.71751319 0.20566407] | [0.14151261 0.24296876 0.85792021 0.54257815] | 1H NMR | 400 MHz | CDCl3 | 8.00-7.99 (m, 1H), 7.68-7.66 (m, 1H), 7.56-7.54 (m, 2H), 7.42-7.32 (m, 9H), 3.67(s, 3H) | null | [('m', [], '1H', 8.0, 7.99), ('m', [], '1H', 7.68, 7.66), ('m', [], '2H', 7.56, 7.54), ('m', [], '9H', 7.42, 7.32), ('s', [], '3H', 3.67, 3.67)] | 16 | 10 | 16 |
10.1021_acs.orglett.9b03342 | Cc1ccc(N(c2ccc(C)cc2Br)c2ccc(C)cc2Br)c(Br)c1 | 2 | 2 | [0.43061847 0.09492188 0.56881437 0.18242189] | [0.09286765 0.19287111 0.90545962 0.46796879] | 13C NMR | 101 MHz | CDCl3 | 20.5 (3C), 121.1 (3C), 126.6 (3C), 128.6 (3C), 134.9 (3C), 135.4 (3C), 143.4 (3C) | null | [(20.5, None, None), (121.1, None, None), (126.6, None, None), (128.6, None, None), (134.9, None, None), (135.4, None, None), (143.4, None, None)] | 21 | 7 | 7 |
10.1002_ejoc.202300964 | C(C(C#N)CCCc1ccccc1)#N | 1 | 1 | [0.14249844 0.40234379 0.24136363 0.42578129] | [0.14028915 0.43984376 0.8555429 0.56835941] | 1H NMR | 400 MHz | CDCl3 | 7.37-7.33 (m, 2H, Ar), 7.28-7.25 (m, 1H, Ar), 7.22-7.20 (m, 2H, Ar), 3.66 (t, 1H, J = 6.5 Hz), 2.74 (t, 2H, J = 7.2 Hz), 2.06-1.91 (m, 4H) | null | [('m', [], '2H', 7.37, 7.33), ('m', [], '1H', 7.28, 7.25), ('m', [], '2H', 7.22, 7.2), ('t', ['6.5Hz'], '1H', 3.66, 3.66), ('t', ['7.2Hz'], '2H', 2.74, 2.74), ('m', [], '4H', 2.06, 1.91)] | 12 | 7 | 12 |
10.1002_ejoc.202300964 | C(C(C#N)CCCc1ccccc1)#N | 1 | 1 | [0.14249844 0.40234379 0.24136363 0.42578129] | [0.14028915 0.43984376 0.8555429 0.56835941] | 13C NMR | 100 MHz | CDCl3 | 139.88, 128.55, 128.19, 126.34, 112.49, 34.23, 29.87, 27.83, 22.35 | null | [(139.88, None, None), (128.55, None, None), (128.19, None, None), (126.34, None, None), (112.49, None, None), (34.23, None, None), (29.87, None, None), (27.83, None, None), (22.35, None, None)] | 12 | 9 | 9 |
10.1002_ejoc.202300964 | COc1ccc(CC(C#N)C#N)cc1 | 2 | 2 | [0.14222228 0.12031251 0.24108746 0.14687501] | [0.1386322 0.16132813 0.85609524 0.27148439] | 1H NMR | 400 MHz | CDCl3 | 7.26-7.23 (m, 2H, Ar), 6.94-6.90 (m, 2H, Ar), 3.86 (t, 1H, J = 6.9 Hz), 3.82 (s, 3H), 3.24 (d, 2H, J = 6.9 Hz) | null | [('m', [], '2H', 7.26, 7.23), ('m', [], '2H', 6.94, 6.9), ('t', ['6.9Hz'], '1H', 3.86, 3.86), ('s', [], '3H', 3.82, 3.82), ('d', ['6.9Hz'], '2H', 3.24, 3.24)] | 10 | 5 | 10 |
10.1002_ejoc.202300964 | COc1ccc(CC(C#N)C#N)cc1 | 2 | 2 | [0.14222228 0.12031251 0.24108746 0.14687501] | [0.1386322 0.16132813 0.85609524 0.27148439] | 13C NMR | 100 MHz | CDCl3 | 159.88, 130.34, 124.83, 114.63, 112.21, 55.31, 36.07, 25.29 | null | [(159.88, None, None), (130.34, None, None), (124.83, None, None), (114.63, None, None), (112.21, None, None), (55.31, None, None), (36.07, None, None), (25.29, None, None)] | 11 | 8 | 8 |
10.1002_ejoc.202300964 | [C-]#[N+]C([N+]#[C-])CCCCO[Si](C)(C)C(C)(C)C | 3 | 3 | [0.14277459 0.70312507 0.25241002 0.72500001] | [0.13918451 0.73828132 0.85388599 0.87656256] | 1H NMR | 400 MHz | CDCl3 | 3.77 (t, 1H, J = 7.0 Hz), 3.65 (t, 2H, J = 5.9 Hz), 2.12-2.05 (m, 2H), 1.75-1.68 (m, 2H), 1.63-1.57 (m, 2H), 0.89 (s, 9H), 0.05 (s, 6H) | null | [('t', ['7.0Hz'], '1H', 3.77, 3.77), ('t', ['5.9Hz'], '2H', 3.65, 3.65), ('m', [], '2H', 2.12, 2.05), ('m', [], '2H', 1.75, 1.68), ('m', [], '2H', 1.63, 1.57), ('s', [], '9H', 0.89, 0.89), ('s', [], '6H', 0.05, 0.05)] | 24 | 7 | 24 |
10.1002_ejoc.202300964 | [C-]#[N+]C([N+]#[C-])CCCCO[Si](C)(C)C(C)(C)C | 3 | 3 | [0.14277459 0.70312507 0.25241002 0.72500001] | [0.13918451 0.73828132 0.85388599 0.87656256] | 13C NMR | 100 MHz | CDCl3 | 112.63, 62.10, 30.98, 30.46, 25.76, 23.25, 22.41, 18.11,-5.52 | null | [(112.63, None, None), (62.1, None, None), (30.98, None, None), (30.46, None, None), (25.76, None, None), (23.25, None, None), (22.41, None, None), (18.11, None, None), (-5.52, None, None)] | 13 | 9 | 9 |
10.1002_ejoc.202300964 | C(C(C#N)CCCCOC(=O)c1ccccc1)#N | 4 | 4 | [0.14305075 0.44609378 0.27864519 0.48046879] | [0.14028915 0.49570315 0.8555429 0.5261719 ] | 1H NMR | 400 MHz | CDCl3 | 8.05-8.01 (m, 2H, Ar), 7.59-7.55 (m, 1H, Ar), 7.47-7.43 (m, 2H, Ar), 4.37 (t, 2H, J = 6.2 Hz), 3.77 (t, 1H, J = 6.8 Hz), 2.16-2.10 (m, 2H), 1.93-1.77 (m, 4H) | null | [('m', [], '2H', 8.05, 8.01), ('m', [], '1H', 7.59, 7.55), ('m', [], '2H', 7.47, 7.43), ('t', ['6.2Hz'], '2H', 4.37, 4.37), ('t', ['6.8Hz'], '1H', 3.77, 3.77), ('m', [], '2H', 2.16, 2.1), ('m', [], '4H', 1.93, 1.77)] | 14 | 8 | 14 |
10.1002_ejoc.202300964 | C(C(C#N)CCCCOC(=O)c1ccccc1)#N | 4 | 4 | [0.14305075 0.44609378 0.27864519 0.48046879] | [0.14028915 0.49570315 0.8555429 0.5261719 ] | 13C NMR | 100 MHz | CDCl3 | 166.49, 133.13, 129.96, 129.52, 128.46, 112.57, 63.78, 30.40, 27.61, 23.34, 22.61 | null | [(166.49, None, None), (133.13, None, None), (129.96, None, None), (129.52, None, None), (128.46, None, None), (112.57, None, None), (63.78, None, None), (30.4, None, None), (27.61, None, None), (23.34, None, None), (22.61, None, None)] | 14 | 11 | 11 |
10.1002_ejoc.202300964 | C(C(C#N)CCCCC1SCCCS1)#N | 5 | 5 | [0.14222228 0.35390626 0.25434313 0.38750003] | [0.13973684 0.40312503 0.85499062 0.51328127] | 1H NMR | 400 MHz | CDCl3 | 4.05 (t, 1H, J = 6.8 Hz), 3.73 (t, 1H, J = 6.9 Hz), 2.92-2.80 (m, 4H), 2.15-2.00 (m, 3H), 1.91-1.77 (m, 3H), 1.68-1.56 (m, 4H) | null | [('t', ['6.8Hz'], '1H', 4.05, 4.05), ('t', ['6.9Hz'], '1H', 3.73, 3.73), ('m', [], '4H', 2.92, 2.8), ('m', [], '3H', 2.15, 2.0), ('m', [], '3H', 1.91, 1.77), ('m', [], '4H', 1.68, 1.56)] | 16 | 8 | 16 |
10.1002_ejoc.202300964 | C(C(C#N)CCCCC1SCCCS1)#N | 5 | 5 | [0.14222228 0.35390626 0.25434313 0.38750003] | [0.13973684 0.40312503 0.85499062 0.51328127] | 13C NMR | 100 MHz | CDCl3 | 112.43, 46.91, 34.68, 30.48, 30.32, 26.02, 25.79, 25.25, 22.48 | null | [(112.43, None, None), (46.91, None, None), (34.68, None, None), (30.48, None, None), (30.32, None, None), (26.02, None, None), (25.79, None, None), (25.25, None, None), (22.48, None, None)] | 11 | 9 | 9 |
10.1002_ejoc.202300964 | C(C(C#N)C(C)CCc1ccccc1)#N | 6 | 6 | [0.14305075 0.1194336 0.22866027 0.15908205] | [0.13973684 0.17421876 0.85499062 0.22148439] | 1H NMR | 400 MHz | CDCl3 | 7.34-7.30 (m, 2H, Ar), 7.26-7.18 (m, 3H, Ar), 3.64 (d, 1H, J = 5.0 Hz), 2.82-2.75 (m, 1H), 2.68-2.61 (m, 1H), 2.22-2.13 (m, 1H), 2.01-1.92 (m, 1H), 1.85-1.76 (m, 1H), 1.30 (d, 3H, J = 6.7 Hz) | null | [('m', [], '2H', 7.34, 7.3), ('m', [], '3H', 7.26, 7.18), ('d', ['5.0Hz'], '1H', 3.64, 3.64), ('m', [], '1H', 2.82, 2.75), ('m', [], '1H', 2.68, 2.61), ('m', [], '1H', 2.22, 2.13), ('m', [], '1H', 2.01, 1.92), ('m', [], '1H', 1.85, 1.76), ('d', ['6.7Hz'], '3H', 1.3, 1.3)] | 14 | 8 | 14 |
10.1002_ejoc.202300964 | C(C(C#N)C(C)CCc1ccccc1)#N | 6 | 6 | [0.14305075 0.1194336 0.22866027 0.15908205] | [0.13973684 0.17421876 0.85499062 0.22148439] | 13C NMR | 100 MHz | CDCl3 | 140.17, 128.76, 128.28, 126.52, 112.31, 111.82, 35.13, 34.87, 32.68, 29.23, 16.75 | null | [(140.17, None, None), (128.76, None, None), (128.28, None, None), (126.52, None, None), (112.31, None, None), (111.82, None, None), (35.13, None, None), (34.87, None, None), (32.68, None, None), (29.23, None, None), (16.75, None, None)] | 13 | 10 | 11 |
10.1002_ejoc.202300964 | C(c1cccc(CC(C)C(C#N)C#N)c1)(F)(F)F | 6 | 6 | [0.14277459 0.62031254 0.21733774 0.65625 ] | [0.13973684 0.67109379 0.85775221 0.79921876] | 13C NMR | 100 MHz | CDCl3 | 137.82, 132.30, 131.52 (q, J = 32 Hz), 129.61, 125.52 (q, J = 4.0 Hz), 125.16, 124.42 (q, J = 4.0 Hz), 122.44, 111.94, 111.08, 39.64, 37.56, 28.23, 16.81 | null | [(137.82, None, None), (132.3, None, None), (131.52, 'q', 32.0), (129.61, None, None), (125.52, 'q', 4.0), (125.16, None, None), (124.42, 'q', 4.0), (122.44, None, None), (111.94, None, None), (111.08, None, None), (39.64, None, None), (37.56, None, None), (28.23, None, None), (16.81, None, None)] | 13 | 12 | 14 |
10.1002_ejoc.202300964 | [N+](CC(=O)CCCc1ccccc1)(=O)[O-] | 7 | 7 | [0.14305075 0.79687507 0.25903784 0.81875001] | [0.14028915 0.83437501 0.85499062 0.86562501] | 1H NMR | 400 MHz | CD3CN | 7.32-7.26 (m, 2H, Ar), 7.23-7.17 (m, 3H, Ar), 5.44 (s, 2H), 2.62 (t, 2H, J = 7.5 Hz), 2.54 (t, 2H, J = 7.3 Hz), 1.92-1.85 (m, 2H) | null | [('m', [], '2H', 7.32, 7.26), ('m', [], '3H', 7.23, 7.17), ('s', [], '2H', 5.44, 5.44), ('t', ['7.5Hz'], '2H', 2.62, 2.62), ('t', ['7.3Hz'], '2H', 2.54, 2.54), ('m', [], '2H', 1.92, 1.85)] | 13 | 7 | 13 |
10.1002_ejoc.202300964 | [N+](CC(=O)CCCc1ccccc1)(=O)[O-] | 7 | 7 | [0.14305075 0.79687507 0.25903784 0.81875001] | [0.14028915 0.83437501 0.85499062 0.86562501] | 13C NMR | 100 MHz | CD3CN | 198.80, 142.57, 129.34, 126.91, 84.78, 40.31, 35.27, 25.38 | null | [(198.8, None, None), (142.57, None, None), (129.34, None, None), (126.91, None, None), (84.78, None, None), (40.31, None, None), (35.27, None, None), (25.38, None, None)] | 11 | 9 | 8 |
10.1002_ejoc.202300964 | [N+](CC(=O)Cc1ccc(OC)cc1)(=O)[O-] | 8 | 8 | [0.14222228 0.29140626 0.25903784 0.31406252] | [0.13973684 0.32910156 0.85499062 0.43984376] | 1H NMR | 400 MHz | CD3CN | 7.19-7.16 (m, 2H, Ar), 6.95-6.92 (m, 2H, Ar), 5.52 (s, 2H), 3.80 (s, 2H), 3.78 (s, 3H) | null | [('m', [], '2H', 7.19, 7.16), ('m', [], '2H', 6.95, 6.92), ('s', [], '2H', 5.52, 5.52), ('s', [], '2H', 3.8, 3.8), ('s', [], '3H', 3.78, 3.78)] | 11 | 5 | 11 |
10.1002_ejoc.202300964 | [N+](CC(=O)Cc1ccc(OC)cc1)(=O)[O-] | 8 | 8 | [0.14222228 0.29140626 0.25903784 0.31406252] | [0.13973684 0.32910156 0.85499062 0.43984376] | 13C NMR | 100 MHz | CD3CN | 197.08, 160.01, 131.86, 125.32, 115.00, 84.41, 55.83, 46.63 | null | [(197.08, None, None), (160.01, None, None), (131.86, None, None), (125.32, None, None), (115.0, None, None), (84.41, None, None), (55.83, None, None), (46.63, None, None)] | 10 | 8 | 8 |
10.1002_ejoc.202300964 | [N+](CC(=O)Cc1ccco1)(=O)[O-] | 8 | 8 | [0.14277459 0.58515629 0.23197418 0.60546879] | [0.13973684 0.62148439 0.8555429 0.65195318] | 1H NMR | 400 MHz | CDCl3 | 7.43-7.42 (m, 1H), 6.41-6.39 (m, 1H), 6.32-6.31 (m, 1H), 5.27 (s, 2H), 3.89 (s, 2H) | null | [('m', [], '1H', 7.43, 7.42), ('m', [], '1H', 6.41, 6.39), ('m', [], '1H', 6.32, 6.31), ('s', [], '2H', 5.27, 5.27), ('s', [], '2H', 3.89, 3.89)] | 7 | 5 | 7 |
10.1002_ejoc.202300964 | [N+](CC(=O)Cc1ccco1)(=O)[O-] | 8 | 8 | [0.14277459 0.58515629 0.23197418 0.60546879] | [0.13973684 0.62148439 0.8555429 0.65195318] | 13C NMR | 100 MHz | CDCl3 | 191.92, 145.11, 143.47, 111.34, 110.22, 82.51, 40.77 | null | [(191.92, None, None), (145.11, None, None), (143.47, None, None), (111.34, None, None), (110.22, None, None), (82.51, None, None), (40.77, None, None)] | 7 | 7 | 7 |
10.1002_ejoc.202300964 | [N+](CC(=O)c1ccccc1)(=O)[O-] | 9 | 9 | [0.14222228 0.11953126 0.22175628 0.15039063] | [0.14028915 0.16523438 0.85278131 0.19570314] | 1H NMR | 400 MHz | CDCl3 | 7.90-7.86 (m, 2H, Ar), 7.72-7.67 (m, 1H, Ar), 7.58-7.52 (m, 2H, Ar), 5.90 (s, 2H) | null | [('m', [], '2H', 7.9, 7.86), ('m', [], '1H', 7.72, 7.67), ('m', [], '2H', 7.58, 7.52), ('s', [], '2H', 5.9, 5.9)] | 7 | 4 | 7 |
10.1002_ejoc.202300964 | [N+](CC(=O)c1ccc(OC)cc1)(=O)[O-] | 9 | 9 | [0.14305075 0.39628909 0.25213385 0.43359379] | [0.14028915 0.44765626 0.85664758 0.55898439] | 1H NMR | 400 MHz | CDCl3 | 7.87-7.85 (d, J = 8.8 Hz, 2H), 7.01-6.98 (d, J = 8.8 Hz, 2H), 5.84 (s, 2H), 3.91 (s, 3H) | null | [('d', ['8.8Hz'], '2H', 7.87, 7.85), ('d', ['8.8Hz'], '2H', 7.01, 6.98), ('s', [], '2H', 5.84, 5.84), ('s', [], '3H', 3.91, 3.91)] | 9 | 4 | 9 |
10.1002_ejoc.202300964 | [N+](CC(=O)c1ccc(OC)cc1)(=O)[O-] | 9 | 9 | [0.14305075 0.39628909 0.25213385 0.43359379] | [0.14028915 0.44765626 0.85664758 0.55898439] | 13C NMR | 100 MHz | CDCl3 | 184.10, 165.15, 130.87, 126.52, 114.68, 81.21, 55.86 | null | [(184.1, None, None), (165.15, None, None), (130.87, None, None), (126.52, None, None), (114.68, None, None), (81.21, None, None), (55.86, None, None)] | 9 | 7 | 7 |
10.1002_ejoc.202300964 | [N+](CC(=O)c1ccc(Cl)cc1)(=O)[O-] | 9 | 9 | [0.14249844 0.71640631 0.24136363 0.75390632] | [0.13973684 0.76679692 0.85609524 0.87968753] | 1H NMR | 400 MHz | CD3CN | 7.89-7.87 (d, J = 8.4 Hz, 2H), 7.60-7.58 (d, J = 8.4 Hz, 2H), 6.09 (s, 2H) | null | [('d', ['8.4Hz'], '2H', 7.89, 7.87), ('d', ['8.4Hz'], '2H', 7.6, 7.58), ('s', [], '2H', 6.09, 6.09)] | 6 | 3 | 6 |
10.1002_ejoc.202300964 | [N+](CC(=O)c1ccc(Cl)cc1)(=O)[O-] | 9 | 9 | [0.14249844 0.71640631 0.24136363 0.75390632] | [0.13973684 0.76679692 0.85609524 0.87968753] | 13C NMR | 100 MHz | CD3CN | 187.71, 141.61, 133.14, 130.98, 130.24, 83.20 | null | [(187.71, None, None), (141.61, None, None), (133.14, None, None), (130.98, None, None), (130.24, None, None), (83.2, None, None)] | 8 | 6 | 6 |
10.1002_ejoc.202300964 | CC(C)(C)[Si](C)(C)OCCCCC(=O)C[N+](=O)[O-] | 10 | 10 | [0.14719315 0.25937502 0.2745028 0.28125002] | [0.13918451 0.29531251 0.85664758 0.42421876] | 1H NMR | 400 MHz | CD3CN | 5.46 (s, 2H), 3.62 (t, 2H, J = 6.2 Hz), 2.56 (t, 2H, J = 7.2 Hz), 1.67-1.59 (m, 2H), 1.52-1.45 (m, 2H), 0.89 (s, 9H), 0.05 (s, 6H) | null | [('s', [], '2H', 5.46, 5.46), ('t', ['6.2Hz'], '2H', 3.62, 3.62), ('t', ['7.2Hz'], '2H', 2.56, 2.56), ('m', [], '2H', 1.67, 1.59), ('m', [], '2H', 1.52, 1.45), ('s', [], '9H', 0.89, 0.89), ('s', [], '6H', 0.05, 0.05)] | 25 | 7 | 25 |
10.1002_ejoc.202300964 | CC(C)(C)[Si](C)(C)OCCCCC(=O)C[N+](=O)[O-] | 10 | 10 | [0.14719315 0.25937502 0.2745028 0.28125002] | [0.13918451 0.29531251 0.85664758 0.42421876] | 13C NMR | 100 MHz | CD3CN | 198.96, 84.80, 63.32, 40.67, 32.57, 26.26, 20.29, 18.86,-5.17 | null | [(198.96, None, None), (84.8, None, None), (63.32, None, None), (40.67, None, None), (32.57, None, None), (26.26, None, None), (20.29, None, None), (18.86, None, None), (-5.17, None, None)] | 12 | 9 | 9 |
10.1002_ejoc.202300964 | [N+](CC(=O)CCCCOC(=O)c1ccccc1)(=O)[O-] | 10 | 10 | [0.14277459 0.59257815 0.29604326 0.62382815] | [0.14028915 0.63828131 0.85499062 0.66875003] | 1H NMR | 400 MHz | CD3CN | 8.04-8.00 (m, 2H, Ar), 7.65-7.59 (m, 1H, Ar), 7.53-7.47 (m, 2H, Ar), 5.47 (s, 2H), 4.29 (t, 2H, J = 6.1 Hz), 2.63 (t, 2H, J = 6.9 Hz), 1.80-1.67 (m, 4H) | null | [('m', [], '2H', 8.04, 8.0), ('m', [], '1H', 7.65, 7.59), ('m', [], '2H', 7.53, 7.47), ('s', [], '2H', 5.47, 5.47), ('t', ['6.1Hz'], '2H', 4.29, 4.29), ('t', ['6.9Hz'], '2H', 2.63, 2.63), ('m', [], '4H', 1.8, 1.67)] | 15 | 8 | 15 |
10.1002_ejoc.202300964 | [N+](CC(=O)CCCCOC(=O)c1ccccc1)(=O)[O-] | 10 | 10 | [0.14277459 0.59257815 0.29604326 0.62382815] | [0.14028915 0.63828131 0.85499062 0.66875003] | 13C NMR | 100 MHz | CD3CN | 198.78, 167.16, 133.96, 131.43, 130.17, 129.51, 84.81, 65.24, 40.38, 28.51, 20.27 | null | [(198.78, None, None), (167.16, None, None), (133.96, None, None), (131.43, None, None), (130.17, None, None), (129.51, None, None), (84.81, None, None), (65.24, None, None), (40.38, None, None), (28.51, None, None), (20.27, None, None)] | 13 | 11 | 11 |
10.1002_ejoc.202300964 | O=[N+]([O-])CC(=O)CCCCC1SCCCS1 | 11 | 11 | [0.14222228 0.14619141 0.2703604 0.17666017] | [0.13973684 0.19160157 0.85664758 0.30253907] | 1H NMR | 400 MHz | CD3CN | 5.46 (s, 2H), 4.09 (t, 1H, J = 7.0 Hz), 2.92-2.75 (m, 4H), 2.54 (t, 2H, J = 7.1 Hz), 2.12-2.03 (m, 1H), 1.79-1.66 (m, 3H), 1.64-1.56 (m, 2H), 1.54-1.43 (m, 2H) | null | [('s', [], '2H', 5.46, 5.46), ('t', ['7.0Hz'], '1H', 4.09, 4.09), ('m', [], '4H', 2.92, 2.75), ('t', ['7.1Hz'], '2H', 2.54, 2.54), ('m', [], '1H', 2.12, 2.03), ('m', [], '3H', 1.79, 1.66), ('m', [], '2H', 1.64, 1.56), ('m', [], '2H', 1.54, 1.43)] | 17 | 8 | 17 |
10.1002_ejoc.202300964 | O=[N+]([O-])CC(=O)CCCCC1SCCCS1 | 11 | 11 | [0.14222228 0.14619141 0.2703604 0.17666017] | [0.13973684 0.19160157 0.85664758 0.30253907] | 13C NMR | 100 MHz | CD3CN | 198.86, 84.79, 47.48, 40.63, 35.80, 30.67, 26.84, 26.55, 23.14 | null | [(198.86, None, None), (84.79, None, None), (47.48, None, None), (40.63, None, None), (35.8, None, None), (30.67, None, None), (26.84, None, None), (26.55, None, None), (23.14, None, None)] | 10 | 9 | 9 |
10.1002_ejoc.202300964 | O=[N+]([O-])CC(=O)C1CCCCC1 | 11 | 11 | [0.14222228 0.4996094 0.19911118 0.53789065] | [0.13973684 0.55312501 0.85940918 0.68046878] | 1H NMR | 400 MHz | CD3CN | 5.54 (s, 2H), 2.56-2.46 (m, 1H), 1.92-1.85 (m, 2H), 1.80-1.73 (m, 2H), 1.69-1.61 (m, 1H), 1.39-1.20 (m, 5H) | null | [('s', [], '2H', 5.54, 5.54), ('m', [], '1H', 2.56, 2.46), ('m', [], '2H', 1.92, 1.85), ('m', [], '2H', 1.8, 1.73), ('m', [], '1H', 1.69, 1.61), ('m', [], '5H', 1.39, 1.2)] | 13 | 5 | 13 |
10.1002_ejoc.202300964 | O=[N+]([O-])CC(=O)C1CCCCC1 | 11 | 11 | [0.14222228 0.4996094 0.19911118 0.53789065] | [0.13973684 0.55312501 0.85940918 0.68046878] | 13C NMR | 100 MHz | CD3CN | 201.78, 83.79, 49.38, 28.50, 26.28, 25.98 | null | [(201.78, None, None), (83.79, None, None), (49.38, None, None), (28.5, None, None), (26.28, None, None), (25.98, None, None)] | 8 | 6 | 6 |
10.1002_ejoc.202300964 | [N+](CC(=O)C(C)CCc1ccccc1)(=O)[O-] | 11 | 12 | [0.14277459 0.85703131 0.24578219 0.89609381] | [0.13918451 0.12050782 0.85719987 0.16777345] | 1H NMR | 400 MHz | CD3CN | 7.32-7.27 (m, 2H, Ar), 7.23-7.17 (m, 3H, Ar), 5.56 (d, 1H, J = 15.6 Hz), 5.50 (d, 1H, J = 15.5 Hz), 2.72-2.53 (m, 3H), 2.05-1.95 (m, 1H), 1.73-1.64 (m, 1H), 1.17 (d, 3H, J = 7.0 Hz) | null | [('m', [], '2H', 7.32, 7.27), ('m', [], '3H', 7.23, 7.17), ('d', ['15.6Hz'], '1H', 5.56, 5.56), ('d', ['15.5Hz'], '1H', 5.5, 5.5), ('m', [], '3H', 2.72, 2.53), ('m', [], '1H', 2.05, 1.95), ('m', [], '1H', 1.73, 1.64), ('d', ['7.0Hz'], '3H', 1.17, 1.17)] | 15 | 8 | 15 |
10.1002_ejoc.202300964 | [N+](CC(=O)C(C)CCc1ccccc1)(=O)[O-] | 11 | 12 | [0.14277459 0.85703131 0.24578219 0.89609381] | [0.13918451 0.12050782 0.85719987 0.16777345] | 13C NMR | 100 MHz | CD3CN | 202.30, 142.55, 129.39, 129.28, 126.94, 83.83, 44.90, 34.50, 33.51, 15.65 | null | [(202.3, None, None), (142.55, None, None), (129.39, None, None), (129.28, None, None), (126.94, None, None), (83.83, None, None), (44.9, None, None), (34.5, None, None), (33.51, None, None), (15.65, None, None)] | 12 | 10 | 10 |
10.1002_ejoc.202300964 | O=[N+]([O-])CC(=O)C(C)Cc1cccc(C(F)(F)F)c1 | 12 | 12 | [0.14263651 0.52148441 0.23515003 0.56914065] | [0.14139379 0.58437501 0.85609524 0.63125001] | 1H NMR | 400 MHz | CD3CN | 7.58-7.44 (m, 4H, Ar), 5.59 (d, 1H, J = 15.7 Hz), 5.42 (d, 1H, J = 15.7 Hz), 3.10 (dd, 1H, J = 13.4, 6.4 Hz), 3.01 (ddt, 1H, J = 7.7, 6.4, 6.9 Hz), 2.74 (dd, 1H, J = 13.5, 7.7 Hz), 1.09 (d, 3H, J = 6.9 Hz) | null | [('m', [], '4H', 7.58, 7.44), ('d', ['15.7Hz'], '1H', 5.59, 5.59), ('d', ['15.7Hz'], '1H', 5.42, 5.42), ('dd', ['13.4Hz', '6.4Hz'], '1H', 3.1, 3.1), ('ddt', ['7.7Hz', '6.4Hz', '6.9Hz'], '1H', 3.01, 3.01), ('dd', ['13.5Hz', '7.7Hz'], '1H', 2.74, 2.74), ('d', ['6.9Hz'], '3H', 1.09, 1.09)] | 12 | 8 | 12 |
10.1002_ejoc.202300964 | O=[N+]([O-])CC(=O)C(C)Cc1cccc(C(F)(F)F)c1 | 12 | 12 | [0.14263651 0.52148441 0.23515003 0.56914065] | [0.14139379 0.58437501 0.85609524 0.63125001] | 13C NMR | 100 MHz | CD3CN | 201.81, 141.16, 133.98, 130.95 (q, J = 32 Hz), 130.20, 126.62 (q, J = 3.8 Hz), 125.37 (J = 271 Hz), 124.21 (q, J = 3.9 Hz), 84.13, 46.60, 38.11, 15.59 | null | [(201.81, None, None), (141.16, None, None), (133.98, None, None), (130.95, 'q', 32.0), (130.2, None, None), (126.62, 'q', 3.8), (125.37, None, 271.0), (124.21, 'q', 3.9), (84.13, None, None), (46.6, None, None), (38.11, None, None), (15.59, None, None)] | 12 | 12 | 12 |
10.1002_ejoc.202300964 | [N+](CC(=O)C(C)(C)Cc1ccccc1)(=O)[O-] | 13 | 13 | [0.14291268 0.1629883 0.24536794 0.18583985] | [0.14084148 0.20156251 0.85443828 0.23203125] | 1H NMR | 400 MHz | CD3CN | 7.33-7.23 (m, 3H, Ar), 7.16-7.12 (m, 2H, Ar), 5.59 (s, 2H), 2.87 (s, 2H), 1.15 (s, 6H) | null | [('m', [], '3H', 7.33, 7.23), ('m', [], '2H', 7.16, 7.12), ('s', [], '2H', 5.59, 5.59), ('s', [], '2H', 2.87, 2.87), ('s', [], '6H', 1.15, 1.15)] | 15 | 6 | 15 |
10.1002_ejoc.202300964 | [N+](CC(=O)C(C)(C)Cc1ccccc1)(=O)[O-] | 13 | 13 | [0.14291268 0.1629883 0.24536794 0.18583985] | [0.14084148 0.20156251 0.85443828 0.23203125] | 13C NMR | 100 MHz | CD3CN | 203.76, 137.69, 131.28, 129.06, 127.67, 83.04, 49.18, 45.50, 23.48 | null | [(203.76, None, None), (137.69, None, None), (131.28, None, None), (129.06, None, None), (127.67, None, None), (83.04, None, None), (49.18, None, None), (45.5, None, None), (23.48, None, None)] | 12 | 9 | 9 |
10.1002_ejoc.202300964 | [N+](CC(=O)C1(C)CCCCC1)(=O)[O-] | 13 | 13 | [0.14291268 0.58046876 0.1989731 0.61796878] | [0.14028915 0.63359378 0.85499062 0.6640625 ] | 1H NMR | 400 MHz | CD3CN | 5.63 (s, 2H), 1.90-1.81 (m, 2H), 1.62-1.52 (m, 2H), 1.47-1.33 (m, 6H), 1.16 (s, 3H) | null | [('s', [], '2H', 5.63, 5.63), ('m', [], '2H', 1.9, 1.81), ('m', [], '2H', 1.62, 1.52), ('m', [], '6H', 1.47, 1.33), ('s', [], '3H', 1.16, 1.16)] | 15 | 5 | 15 |
10.1002_ejoc.202300964 | [N+](CC(=O)C1(C)CCCCC1)(=O)[O-] | 13 | 13 | [0.14291268 0.58046876 0.1989731 0.61796878] | [0.14028915 0.63359378 0.85499062 0.6640625 ] | 13C NMR | 100 MHz | CD3CN | 204.08, 82.18, 48.99, 34.38, 26.09, 23.83, 23.17 | null | [(204.08, None, None), (82.18, None, None), (48.99, None, None), (34.38, None, None), (26.09, None, None), (23.83, None, None), (23.17, None, None)] | 9 | 7 | 7 |
10.1002_ejoc.202300964 | O=[N+]([O-])CC(=O)C(C)(Cc1ccccc1)c1ccccc1 | 14 | 14 | [0.14249844 0.16425782 0.24578219 0.21113282] | [0.14028915 0.22695314 0.85499062 0.27460938] | 1H NMR | 400 MHz | CD3CN | 7.45-7.35 (m, 3H, Ar), 7.26-7.21 (m, 2H, Ar), 7.18-7.08 (m, 3H, Ar), 6.80-6.75 (m, 2H, Ar), 5.39 (d, 1H, J = 15.3 Hz), 5.24 (d, 1H, J = 15.3 Hz), 3.30 (d, 1H, J = 13.7 Hz), 3.25 (d, 1H, J = 13.6 Hz), 1.48 (s, 3H) | null | [('m', [], '3H', 7.45, 7.35), ('m', [], '2H', 7.26, 7.21), ('m', [], '3H', 7.18, 7.08), ('m', [], '2H', 6.8, 6.75), ('d', ['15.3Hz'], '1H', 5.39, 5.39), ('d', ['15.3Hz'], '1H', 5.24, 5.24), ('d', ['13.7Hz'], '1H', 3.3, 3.3), ('d', ['13.6Hz'], '1H', 3.25, 3.25), ('s', [], '3H', 1.48, 1.48)] | 17 | 9 | 17 |
10.1002_ejoc.202300964 | O=[N+]([O-])CC(=O)C(C)(Cc1ccccc1)c1ccccc1 | 14 | 14 | [0.14249844 0.16425782 0.24578219 0.21113282] | [0.14028915 0.22695314 0.85499062 0.27460938] | 13C NMR | 100 MHz | CD3CN | 200.73, 140.05, 137.53, 131.53, 129.91, 128.92, 128.61, 128.24, 127.41, 82.22, 56.97, 44.13, 19.73 | null | [(200.73, None, None), (140.05, None, None), (137.53, None, None), (131.53, None, None), (129.91, None, None), (128.92, None, None), (128.61, None, None), (128.24, None, None), (127.41, None, None), (82.22, None, None), (56.97, None, None), (44.13, None, None), (19.73, None, None)] | 17 | 13 | 13 |
10.1002_ejoc.202300964 | [N+](CC(=O)C12CC3CC(CC(C3)C1)C2)(=O)[O-] | 14 | 14 | [0.14291268 0.58750002 0.23515003 0.61875006] | [0.14028915 0.63359378 0.85609524 0.74335942] | 1H NMR | 400 MHz | CD3CN | 5.62 (s, 2H), 2.07-2.02 (m, 3H), 1.84 (d, 6H, J = 2.8 Hz), 1.80-1.68 (m, 6H) | null | [('s', [], '2H', 5.62, 5.62), ('m', [], '3H', 2.07, 2.02), ('d', ['2.8Hz'], '6H', 1.84, 1.84), ('m', [], '6H', 1.8, 1.68)] | 17 | 4 | 17 |
10.1002_ejoc.202300964 | [N+](CC(=O)C12CC3CC(CC(C3)C1)C2)(=O)[O-] | 14 | 14 | [0.14291268 0.58750002 0.23515003 0.61875006] | [0.14028915 0.63359378 0.85609524 0.74335942] | 13C NMR | 100 MHz | CD3CN | 203.56, 82.01, 47.12, 37.91, 36.71, 28.61 | null | [(203.56, None, None), (82.01, None, None), (47.12, None, None), (37.91, None, None), (36.71, None, None), (28.61, None, None)] | 12 | 6 | 6 |
10.1021_acscatal.9b02220 | CCC(=O)N[C@@H](CC(C)C)C(=O)O | 2 | 2 | [0.66374087 0.15742188 0.79011955 0.24121096] | [0.11475184 0.26992189 0.88212326 0.44375002] | 1H NMR | 500 MHz | CDCl3 | 5.80 (d, J = 7.8 Hz, 1H), 4.60 (ddd, J = 9.2, 7.8, 5.1 Hz, 1H), 2.29 (q, J = 7.6 Hz, 2H), 1.80-1.65 (m, 2H), 1.61-1.56 (m, 1H), 1.18 (t, J = 7.6 Hz, 3H), 0.97 (d, J = 5.1 Hz, 3H), 0.95 (s, 3H) | null | [('d', ['7.8Hz'], '1H', 5.8, 5.8), ('ddd', ['9.2Hz', '7.8Hz', '5.1Hz'], '1H', 4.6, 4.6), ('q', ['7.6Hz'], '2H', 2.29, 2.29), ('m', [], '2H', 1.8, 1.65), ('m', [], '1H', 1.61, 1.56), ('t', ['7.6Hz'], '3H', 1.18, 1.18), ('d', ['5.1Hz'], '3H', 0.97, 0.97), ('s', [], '3H', 0.95, 0.95)] | 17 | 8 | 16 |
10.1021_acscatal.9b02220 | CCC(=O)N[C@@H](CC(C)C)C(=O)O | 2 | 2 | [0.66374087 0.15742188 0.79011955 0.24121096] | [0.11475184 0.26992189 0.88212326 0.44375002] | 13C NMR | 100 MHz | CDCl3 | 175.6, 174.6, 51.0, 41.1, 29.5, 24.9, 22.8, 22.0, 9.6 | null | [(175.6, None, None), (174.6, None, None), (51.0, None, None), (41.1, None, None), (29.5, None, None), (24.9, None, None), (22.8, None, None), (22.0, None, None), (9.6, None, None)] | 9 | 8 | 9 |
10.1021_acscatal.9b02220 | CC(=O)N[C@@H](CC(C)C)C(=O)OCCN | 2 | 2 | [0.3397059 0.74257814 0.52421879 0.79804692] | [0.11525736 0.82812508 0.88363977 0.89843758] | 1H NMR | 500 MHz | D2O | 4.53-4.46 (m, 1H), 4.46-4.39 (m, 1H), 4.36-4.32 (m, 1H), 3.35 (t, J = 5.2 Hz, 2H), 2.04 (s, 3H), 1.71-1.64 (m, 3H), 0.94 (d, J = 6.4 Hz, 3H), 0.90 (d, J = 6.4 Hz, 3H) | null | [('m', [], '1H', 4.53, 4.46), ('m', [], '1H', 4.46, 4.39), ('m', [], '1H', 4.36, 4.32), ('t', ['5.2Hz'], '2H', 3.35, 3.35), ('s', [], '3H', 2.04, 2.04), ('m', [], '3H', 1.71, 1.64), ('d', ['6.4Hz'], '3H', 0.94, 0.94), ('d', ['6.4Hz'], '3H', 0.9, 0.9)] | 20 | 9 | 17 |
10.1021_acscatal.9b02220 | CC(=O)N[C@@H](CC(C)C)C(=O)OCCN | 2 | 2 | [0.3397059 0.74257814 0.52421879 0.79804692] | [0.11525736 0.82812508 0.88363977 0.89843758] | 13C NMR | 125 MHz | D2O | 174.6, 174.3, 61.9, 51.5, 39.0, 38.4, 24.4, 22.1, 21.5, 20.5 | null | [(174.6, None, None), (174.3, None, None), (61.9, None, None), (51.5, None, None), (39.0, None, None), (38.4, None, None), (24.4, None, None), (22.1, None, None), (21.5, None, None), (20.5, None, None)] | 10 | 9 | 10 |
10.1021_acscatal.9b02220 | CC(C)C[C@H](NC(=O)CCN)C(=O)O | 3 | 3 | [0.11829045 0.5933594 0.28965994 0.67539069] | [0.11525736 0.7179688 0.88161773 0.89296877] | 1H NMR | 500 MHz | D2O | 4.38 (t, J = 7.2 Hz, 1H), 3.26 (t, J = 6.8 Hz, 2H), 2.73 (t, J = 6.8 Hz, 2H), 1.71-1.62 (m, 3H), 0.93 (d, J = 6.1 Hz, 3H), 0.89 (d, J = 6.1 Hz, 3H) | null | [('t', ['7.2Hz'], '1H', 4.38, 4.38), ('t', ['6.8Hz'], '2H', 3.26, 3.26), ('t', ['6.8Hz'], '2H', 2.73, 2.73), ('m', [], '3H', 1.71, 1.62), ('d', ['6.1Hz'], '3H', 0.93, 0.93), ('d', ['6.1Hz'], '3H', 0.89, 0.89)] | 18 | 9 | 14 |
10.1021_acscatal.9b02220 | CC(C)C[C@H](NC(=O)CCN)C(=O)O | 3 | 3 | [0.11829045 0.5933594 0.28965994 0.67539069] | [0.11525736 0.7179688 0.88161773 0.89296877] | 13C NMR | 125 MHz | D2O | 176.7, 172.3, 51.5, 39.2, 35.5, 31.5, 24.4, 22.1, 20.5 | null | [(176.7, None, None), (172.3, None, None), (51.5, None, None), (39.2, None, None), (35.5, None, None), (31.5, None, None), (24.4, None, None), (22.1, None, None), (20.5, None, None)] | 9 | 8 | 9 |
10.1021_acscatal.9b02220 | CC(C)C[C@H](NC(=O)CCCN)C(=O)O | 4 | 4 | [0.35284927 0.49062502 0.54140627 0.57500003] | [0.11475184 0.6164063 0.8826287 0.87031255] | 1H NMR | 500 MHz | D2O | 4.37 (t, J = 7.2 Hz, 1H), 3.01 (t, J = 7.8 Hz, 2H), 2.42 (t, J = 7.4 Hz, 2H), 2.02-1.89 (m, 2H), 1.73-1.61 (m, 3H), 0.93 (d, J = 6.2 Hz, 3H), 0.89 (d, J = 6.2 Hz, 3H) | null | [('t', ['7.2Hz'], '1H', 4.37, 4.37), ('t', ['7.8Hz'], '2H', 3.01, 3.01), ('t', ['7.4Hz'], '2H', 2.42, 2.42), ('m', [], '2H', 2.02, 1.89), ('m', [], '3H', 1.73, 1.61), ('d', ['6.2Hz'], '3H', 0.93, 0.93), ('d', ['6.2Hz'], '3H', 0.89, 0.89)] | 20 | 10 | 16 |
10.1021_acscatal.9b02220 | CC(C)C[C@H](NC(=O)CCCN)C(=O)O | 4 | 4 | [0.35284927 0.49062502 0.54140627 0.57500003] | [0.11475184 0.6164063 0.8826287 0.87031255] | 13C NMR | 125 MHz | D2O | 176.7, 175.0, 51.5, 39.2, 38.7, 32.0, 24.4, 22.9, 22.1, 20.5 | null | [(176.7, None, None), (175.0, None, None), (51.5, None, None), (39.2, None, None), (38.7, None, None), (32.0, None, None), (24.4, None, None), (22.9, None, None), (22.1, None, None), (20.5, None, None)] | 10 | 9 | 10 |
10.1021_acscatal.9b02220 | CC(C)C[C@H](NC(=O)CCCCCN)C(=O)O | 5 | 5 | [0.34779413 0.4992188 0.57982541 0.5851563 ] | [0.11525736 0.62265627 0.8826287 0.69140633] | 1H NMR | 500 MHz | D2O | 4.39-4.33 (m, 1H), 2.98 (t, J = 7.7 Hz, 2H), 2.31 (t, J = 7.3 Hz, 2H), 1.73-1.55 (m, 7H), 1.42-1.32 (m, 2H), 0.93 (d, J = 6.2 Hz, 3H), 0.89 (d, J = 6.2 Hz, 3H) | null | [('m', [], '1H', 4.39, 4.33), ('t', ['7.7Hz'], '2H', 2.98, 2.98), ('t', ['7.3Hz'], '2H', 2.31, 2.31), ('m', [], '7H', 1.73, 1.55), ('m', [], '2H', 1.42, 1.32), ('d', ['6.2Hz'], '3H', 0.93, 0.93), ('d', ['6.2Hz'], '3H', 0.89, 0.89)] | 24 | 12 | 20 |
10.1021_acscatal.9b02220 | CC(C)C[C@H](NC(=O)CCCCCN)C(=O)O | 5 | 5 | [0.34779413 0.4992188 0.57982541 0.5851563 ] | [0.11525736 0.62265627 0.8826287 0.69140633] | 13C NMR | 125 MHz | D2O | 176.9, 176.7, 51.3, 39.3, 39.2, 35.0, 26.4, 25.0, 24.7, 24.4, 22.1, 20.4 | null | [(176.9, None, None), (176.7, None, None), (51.3, None, None), (39.3, None, None), (39.2, None, None), (35.0, None, None), (26.4, None, None), (25.0, None, None), (24.7, None, None), (24.4, None, None), (22.1, None, None), (20.4, None, None)] | 12 | 11 | 12 |
10.1021_acscatal.9b02220 | CC(=O)Oc1ccccc1C(C)C | 7 | 7 | [0.62178314 0.13515626 0.72693021 0.20429688] | [0.11525736 0.23164063 0.8826287 0.40664064] | 1H NMR | 400 MHz | CDCl3 | 7.35-7.29 (m, 1H), 7.25-7.17 (m, 2H), 7.03-6.97 (m, 1H), 3.04 (hept, J = 6.9 Hz, 1H), 2.33 (s, 3H), 1.23 (d, J = 6.9 Hz, 6H) | null | [('m', [], '1H', 7.35, 7.29), ('m', [], '2H', 7.25, 7.17), ('m', [], '1H', 7.03, 6.97), ('hept', ['6.9Hz'], '1H', 3.04, 3.04), ('s', [], '3H', 2.33, 2.33), ('d', ['6.9Hz'], '6H', 1.23, 1.23)] | 14 | 7 | 14 |
10.1021_acscatal.9b02220 | CC(=O)Oc1ccccc1C(C)C | 7 | 7 | [0.62178314 0.13515626 0.72693021 0.20429688] | [0.11525736 0.23164063 0.8826287 0.40664064] | 13C NMR | 100 MHz | CDCl3 | 169.5, 148.1, 140.1, 126.7, 126.6, 126.3, 122.3, 27.5, 22.9, 20.9 | null | [(169.5, None, None), (148.1, None, None), (140.1, None, None), (126.7, None, None), (126.6, None, None), (126.3, None, None), (122.3, None, None), (27.5, None, None), (22.9, None, None), (20.9, None, None)] | 11 | 10 | 10 |
10.1021_acscatal.9b02220 | CC(C)c1ccccc1OC(=O)CN | 7 | 7 | [0.71934749 0.63359378 0.85482539 0.69296881] | [0.11475184 0.72031256 0.8841453 0.78750002] | 1H NMR | 500 MHz | D2O | 7.51 (dd, J = 7.8, 1.6 Hz, 1H), 7.39 (td, J = 7.8, 1.6 Hz, 1H), 7.32 (td, J = 7.8, 1.6 Hz, 1H), 7.14 (dd, J = 7.8, 1.6 Hz, 1H), 4.30 (s, 2H), 3.01 (hept, J = 6.9 Hz, 1H), 1.18 (d, J = 6.9 Hz, 6H) | null | [('dd', ['7.8Hz', '1.6Hz'], '1H', 7.51, 7.51), ('td', ['7.8Hz', '1.6Hz'], '1H', 7.39, 7.39), ('td', ['7.8Hz', '1.6Hz'], '1H', 7.32, 7.32), ('dd', ['7.8Hz', '1.6Hz'], '1H', 7.14, 7.14), ('s', [], '2H', 4.3, 4.3), ('hept', ['6.9Hz'], '1H', 3.01, 3.01), ('d', ['6.9Hz'], '6H', 1.18, 1.18)] | 15 | 8 | 13 |
10.1021_acscatal.9b02220 | CC(C)c1ccccc1OC(=O)CN | 7 | 7 | [0.71934749 0.63359378 0.85482539 0.69296881] | [0.11475184 0.72031256 0.8841453 0.78750002] | 13C NMR | 125 MHz | D2O | 168.2, 146.8, 140.6, 127.8, 127.5, 127.4, 121.8, 40.2, 26.9, 22.3 | null | [(168.2, None, None), (146.8, None, None), (140.6, None, None), (127.8, None, None), (127.5, None, None), (127.4, None, None), (121.8, None, None), (40.2, None, None), (26.9, None, None), (22.3, None, None)] | 11 | 10 | 10 |
10.1021_acscatal.9b02220 | CC(C)(F)C[C@H](NC(=O)CN)C(=O)O | 33 | 33 | [0.11879597 0.13007813 0.28915443 0.18847658] | [0.11525736 0.23203125 0.88465084 0.35390627] | 1H NMR | 500 MHz | D2O | 4.62 (dd, J = 9.6, 3.8 Hz, 1H), 3.86 (s, 2H), 2.30 (ddd, J = 25.0, 15.4, 3.8 Hz, 1H), 2.14 (ddd, J = 20.0, 15.3, 9.6 Hz, 1H), 1.43 (d, J = 22.6 Hz, 6H) | null | [('dd', ['9.6Hz', '3.8Hz'], '1H', 4.62, 4.62), ('s', [], '2H', 3.86, 3.86), ('ddd', ['25.0Hz', '15.4Hz', '3.8Hz'], '1H', 2.3, 2.3), ('ddd', ['20.0Hz', '15.3Hz', '9.6Hz'], '1H', 2.14, 2.14), ('d', ['22.6Hz'], '6H', 1.43, 1.43)] | 15 | 7 | 11 |
10.1021_acscatal.9b02220 | CC(C)(F)C[C@H](NC(=O)CN)C(=O)O | 33 | 33 | [0.11879597 0.13007813 0.28915443 0.18847658] | [0.11525736 0.23203125 0.88465084 0.35390627] | 13C NMR | 125 MHz | D2O | 175.6, 166.7, 96.8 (d, J = 162.0 Hz), 50.0, 40.9 (d, J = 22.2 Hz), 40.4, 26.3 (d, J = 24.0 Hz), 25.4 (d, J = 23.9 Hz) | null | [(175.6, None, None), (166.7, None, None), (96.8, 'd', 162.0), (50.0, None, None), (40.9, 'd', 22.2), (40.4, None, None), (26.3, 'd', 24.0), (25.4, 'd', 23.9)] | 8 | 7 | 8 |
10.1021_acscatal.9b02220 | CC(C)(F)C[C@H](NC(=O)CN)C(=O)O | 33 | 33 | [0.11879597 0.13007813 0.28915443 0.18847658] | [0.11525736 0.23203125 0.88465084 0.35390627] | 19F NMR | 470 MHz | D2O | -76.6 (TFA),-137.5 | null | [(-76.6, None, None), (-137.5, None, None)] | 1 | 1 | 2 |
10.1021_acscatal.9b02220 | CC(C)(F)C[C@H](NC(=O)CCN)C(=O)O | 33 | 33 | [0.11879597 0.6011719 0.30785849 0.65976569] | [0.11525736 0.69609378 0.88363977 0.81796881] | 1H NMR | 500 MHz | D2O | 4.59 (dd, J = 9.6, 3.7 Hz, 1H), 3.29 (t, J = 6.8 Hz, 2H), 2.75 (t, J = 6.8 Hz, 2H), 2.30 (ddd, J = 25.0, 15.4, 3.7 Hz, 1H), 2.15 (ddd, J = 20.2, 15.4, 9.6 Hz, 1H), 1.45 (d, J = 22.6 Hz, 6H) | null | [('dd', ['9.6Hz', '3.7Hz'], '1H', 4.59, 4.59), ('t', ['6.8Hz'], '2H', 3.29, 3.29), ('t', ['6.8Hz'], '2H', 2.75, 2.75), ('ddd', ['25.0Hz', '15.4Hz', '3.7Hz'], '1H', 2.3, 2.3), ('ddd', ['20.2Hz', '15.4Hz', '9.6Hz'], '1H', 2.15, 2.15), ('d', ['22.6Hz'], '6H', 1.45, 1.45)] | 17 | 8 | 13 |
10.1021_acscatal.9b02220 | CC(C)(F)C[C@H](NC(=O)CCN)C(=O)O | 33 | 33 | [0.11879597 0.6011719 0.30785849 0.65976569] | [0.11525736 0.69609378 0.88363977 0.81796881] | 13C NMR | 125 MHz | D2O | 176.0, 171.9, 96.9 (d, J = 162.5 Hz), 49.9, 40.9 (d, J = 21.9 Hz), 35.5, 31.7, 26.3 (d, J = 23.8 Hz), 25.5 (d, J = 23.8 Hz) | null | [(176.0, None, None), (171.9, None, None), (96.9, 'd', 162.5), (49.9, None, None), (40.9, 'd', 21.9), (35.5, None, None), (31.7, None, None), (26.3, 'd', 23.8), (25.5, 'd', 23.8)] | 9 | 8 | 9 |
10.1021_acscatal.9b02220 | CC(C)(F)C[C@H](NC(=O)CCN)C(=O)O | 33 | 33 | [0.11879597 0.6011719 0.30785849 0.65976569] | [0.11525736 0.69609378 0.88363977 0.81796881] | 19F NMR | 470 MHz | D2O | -76.6 (TFA),-137.3 | null | [(-76.6, None, None), (-137.3, None, None)] | 1 | 1 | 2 |
10.1021_acscatal.9b02220 | CC(C)(F)C[C@H](NC(=O)CCCN)C(=O)O | 34 | 34 | [0.1185432 0.26718752 0.32807907 0.32578127] | [0.11576287 0.36152345 0.8841453 0.4835938 ] | 1H NMR | 600 MHz | D2O | 4.51 (dd, J = 9.8, 3.6 Hz, 1H), 2.97 (t, J = 7.8 Hz, 2H), 2.38 (t, J = 7.3 Hz, 2H), 2.22 (ddd, J = 25.4, 15.3, 3.6 Hz, 1H), 2.08 (ddd, J = 19.8, 15.3, 9.8 Hz, 1H), 1.93-1.88 (m, 2H), 1.38 (d, J = 22.5 Hz, 6H) | null | [('dd', ['9.8Hz', '3.6Hz'], '1H', 4.51, 4.51), ('t', ['7.8Hz'], '2H', 2.97, 2.97), ('t', ['7.3Hz'], '2H', 2.38, 2.38), ('ddd', ['25.4Hz', '15.3Hz', '3.6Hz'], '1H', 2.22, 2.22), ('ddd', ['19.8Hz', '15.3Hz', '9.8Hz'], '1H', 2.08, 2.08), ('m', [], '2H', 1.93, 1.88), ('d', ['22.5Hz'], '6H', 1.38, 1.38)] | 19 | 9 | 15 |
10.1021_acscatal.9b02220 | CC(C)(F)C[C@H](NC(=O)CCCN)C(=O)O | 34 | 34 | [0.1185432 0.26718752 0.32807907 0.32578127] | [0.11576287 0.36152345 0.8841453 0.4835938 ] | 13C NMR | 125 MHz | D2O | 175.9, 174.6, 96.7 (d, J = 162.6 Hz), 49.8 (d, J = 2.2 Hz), 40.7 (d, J = 21.9 Hz), 38.6, 32.0, 26.2 (d, J = 23.9 Hz), 25.3 (d, J = 23.8 Hz), 22.7 | null | [(175.9, None, None), (174.6, None, None), (96.7, 'd', 162.6), (49.8, 'd', 2.2), (40.7, 'd', 21.9), (38.6, None, None), (32.0, None, None), (26.2, 'd', 23.9), (25.3, 'd', 23.8), (22.7, None, None)] | 10 | 9 | 10 |
10.1021_acscatal.9b02220 | CC(C)(F)C[C@H](NC(=O)CCCN)C(=O)O | 34 | 34 | [0.1185432 0.26718752 0.32807907 0.32578127] | [0.11576287 0.36152345 0.8841453 0.4835938 ] | 19F NMR | 470 MHz | D2O | -76.6 (TFA),-137.1 | null | [(-76.6, None, None), (-137.1, None, None)] | 1 | 1 | 2 |
10.1021_acscatal.9b02220 | CC(C[C@@H](C(O)=O)N)(F)C | 35 | 35 | [0.11930148 0.46914064 0.24972427 0.52539066] | [0.11525736 0.5382813 0.8826287 0.66015625] | 1H NMR | 600 MHz | D2O | 4.26 (m, 1H), 2.35 (m, 2H), 1.52 (d, J = 22.3 Hz, 3H), 1.50 (d, J = 22.8 Hz, 3H) | null | [('m', [], '1H', 4.26, 4.26), ('m', [], '2H', 2.35, 2.35), ('d', ['22.3Hz'], '3H', 1.52, 1.52), ('d', ['22.8Hz'], '3H', 1.5, 1.5)] | 12 | 5 | 9 |
10.1021_acscatal.9b02220 | CC(C[C@@H](C(O)=O)N)(F)C | 35 | 35 | [0.11930148 0.46914064 0.24972427 0.52539066] | [0.11525736 0.5382813 0.8826287 0.66015625] | 13C NMR | 150 MHz | D2O | 172.2, 96.7 (d, J = 161 Hz), 50.0, 39.8 (d, J = 20.4 Hz), 26.6 (d, J = 23.4 Hz), 23.7 (d, J = 24 Hz) | null | [(172.2, None, None), (96.7, 'd', 161.0), (50.0, None, None), (39.8, 'd', 20.4), (26.6, 'd', 23.4), (23.7, 'd', 24.0)] | 6 | 5 | 6 |
10.1021_acscatal.9b02220 | CC(C[C@@H](C(O)=O)N)(F)C | 35 | 35 | [0.11930148 0.46914064 0.24972427 0.52539066] | [0.11525736 0.5382813 0.8826287 0.66015625] | 19F NMR | 470 MHz | D2O | -76.6 (TFA),-138.7 | null | [(-76.6, None, None), (-138.7, None, None)] | 1 | 1 | 2 |
10.1021_acscatal.9b02220 | CC(CC[C@@H](C(O)=O)N)(F)C | 36 | 36 | [0.11879597 0.13046875 0.26893384 0.19062501] | [0.11525736 0.20976564 0.8826287 0.33085941] | 13C NMR | 150 MHz | D2O | 172.5, 97.0 (d, J = 162.1 Hz), 53.1, 35.0 (d, J = 23.2 Hz), 25.1 (d, J = 23.6 Hz), 24.9 (d, J = 23.4 Hz), 24.2 (d, J = 5.2 Hz) | null | [(172.5, None, None), (97.0, 'd', 162.1), (53.1, None, None), (35.0, 'd', 23.2), (25.1, 'd', 23.6), (24.9, 'd', 23.4), (24.2, 'd', 5.2)] | 7 | 6 | 7 |
10.1021_acscatal.9b02220 | CC(CC[C@@H](C(O)=O)N)(F)C | 36 | 36 | [0.11879597 0.13046875 0.26893384 0.19062501] | [0.11525736 0.20976564 0.8826287 0.33085941] | 19F NMR | 470 MHz | D2O | -76.6 (TFA),-136.5 | null | [(-76.6, None, None), (-136.5, None, None)] | 1 | 1 | 2 |
10.1021_acscatal.9b02220 | CC(CCCC(C(O)=O)N)(F)C | 36 | 36 | [0.11930148 0.57109378 0.28839615 0.6320313 ] | [0.11576287 0.65117191 0.88313423 0.77460942] | 13C NMR | 150 MHz | D2O | 172.9, 98.7 (d, J = 160 Hz), 53.4, 39.8 (d, J = 23.5 Hz), 30.1, 25.7 (d, J = 24.0 Hz), 25.5 (d, J = 24.0 Hz), 19.0 (d, J = 5.0 Hz) | null | [(172.9, None, None), (98.7, 'd', 160.0), (53.4, None, None), (39.8, 'd', 23.5), (30.1, None, None), (25.7, 'd', 24.0), (25.5, 'd', 24.0), (19.0, 'd', 5.0)] | 8 | 7 | 8 |
10.1021_acscatal.9b02220 | CC(CCCC(C(O)=O)N)(F)C | 36 | 36 | [0.11930148 0.57109378 0.28839615 0.6320313 ] | [0.11576287 0.65117191 0.88313423 0.77460942] | 19F NMR | 470 MHz | D2O | -76.6(TFA),-135.2 | null | [(-76.6, None, None), (-135.2, None, None)] | 1 | 1 | 2 |
10.1021_acscatal.9b02220 | CC(C1C(OC(CN)=O)=CC=CC=1)(F)C | 38 | 38 | [0.11955423 0.41796879 0.27019763 0.49765627] | [0.11475184 0.52109377 0.8841453 0.69609378] | 1H NMR | 600 MHz | D2O | 7.51 (d, J = 7.6 Hz, 1H), 7.44 (t, J = 7.6 Hz, 1H), 7.37 (t, J = 7.6 Hz, 1H), 7.17 (d, J = 7.6 Hz, 1H), 4.24 (s, 2H), 1.71 (d, J = 23.2 Hz, 6H) | null | [('d', ['7.6Hz'], '1H', 7.51, 7.51), ('t', ['7.6Hz'], '1H', 7.44, 7.44), ('t', ['7.6Hz'], '1H', 7.37, 7.37), ('d', ['7.6Hz'], '1H', 7.17, 7.17), ('s', [], '2H', 4.24, 4.24), ('d', ['23.2Hz'], '6H', 1.71, 1.71)] | 14 | 7 | 12 |
10.1021_acscatal.9b02220 | CC(C1C(OC(CN)=O)=CC=CC=1)(F)C | 38 | 38 | [0.11955423 0.41796879 0.27019763 0.49765627] | [0.11475184 0.52109377 0.8841453 0.69609378] | 13C NMR | 150 MHz | D2O | 168.3, 146.1 (d, J = 3.0 Hz), 135.5 (d, J = 20.7 Hz), 129.7, 127.4, 126.8 (d, J = 8.4 Hz), 123.5, 96.9 (d, J = 163.8 Hz), 40.2, 26.9 (d, J = 24.7 Hz) | null | [(168.3, None, None), (146.1, 'd', 3.0), (135.5, 'd', 20.7), (129.7, None, None), (127.4, None, None), (126.8, 'd', 8.4), (123.5, None, None), (96.9, 'd', 163.8), (40.2, None, None), (26.9, 'd', 24.7)] | 11 | 10 | 10 |
10.1021_acscatal.9b02220 | CC(C1C(OC(CN)=O)=CC=CC=1)(F)C | 38 | 38 | [0.11955423 0.41796879 0.27019763 0.49765627] | [0.11475184 0.52109377 0.8841453 0.69609378] | 19F NMR | 470 MHz | D2O | -76.6 (TFA),-135.1 | null | [(-76.6, None, None), (-135.1, None, None)] | 1 | 1 | 2 |
10.1021_acscatal.9b02220 | O=C(c1ccccc1)N1CCC(F)CC1 | 39 | 39 | [0.1185432 0.09428711 0.16277575 0.18027344] | [0.11475184 0.19609376 0.8826287 0.26718752] | 1H NMR | 500 MHz | CDCl3 | 7.40 (s, 5H), 5.05-4.84 (m, 1H), 4.05-3.98 (m, 1H), 3.73-3.37 (m, 3H), 1.99-1.75 (m, 4H) | null | [('s', [], '5H', 7.4, 7.4), ('m', [], '1H', 5.05, 4.84), ('m', [], '1H', 4.05, 3.98), ('m', [], '3H', 3.73, 3.37), ('m', [], '4H', 1.99, 1.75)] | 14 | 6 | 14 |
10.1021_acscatal.9b02220 | O=C(c1ccccc1)N1CCC(F)CC1 | 39 | 39 | [0.1185432 0.09428711 0.16277575 0.18027344] | [0.11475184 0.19609376 0.8826287 0.26718752] | 13C NMR | 125 MHz | CDCl3 | 170.5, 135.8, 129.7, 128.5, 126.8, 87.6 (d, J = 171.5 Hz), 43.6, 38.0 | null | [(170.5, None, None), (135.8, None, None), (129.7, None, None), (128.5, None, None), (126.8, None, None), (87.6, 'd', 171.5), (43.6, None, None), (38.0, None, None)] | 12 | 8 | 8 |
10.1021_acscatal.9b02220 | O=C(c1ccccc1)N1CCC(F)CC1 | 39 | 39 | [0.1185432 0.09428711 0.16277575 0.18027344] | [0.11475184 0.19609376 0.8826287 0.26718752] | 19F NMR | 470 MHz | CDCl3 | -183.2 | null | [(-183.2, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.9b02220 | O=C(c1ccccc1)N1CCC(C)(F)CC1 | 39 | 39 | [0.1185432 0.54765628 0.16252298 0.6273438 ] | [0.11475184 0.65000006 0.88313423 0.82500003] | 1H NMR | 600 MHz | CDCl3 | 7.48-7.36 (m, 5H), 4.54 (d, J = 13.3 Hz, 1H), 3.60 (d, J = 13.6 Hz, 1H), 3.38 (t, J = 13.0 Hz, 1H), 3.18 (t, J = 13.2 Hz, 1H), 2.02-1.90 (m, 1H), 1.81-1.78 (m, 1H), 1.74-1.66 (m, 1H), 1.64-1.48 (m, 1H), 1.41 (d, J = 21.4 Hz, 3H) | null | [('m', [], '5H', 7.48, 7.36), ('d', ['13.3Hz'], '1H', 4.54, 4.54), ('d', ['13.6Hz'], '1H', 3.6, 3.6), ('t', ['13.0Hz'], '1H', 3.38, 3.38), ('t', ['13.2Hz'], '1H', 3.18, 3.18), ('m', [], '1H', 2.02, 1.9), ('m', [], '1H', 1.81, 1.78), ('m', [], '1H', 1.74, 1.66), ('m', [], '1H', 1.64, 1.48), ('d', ['21.4Hz'], '3H', 1.41,... | 16 | 6 | 16 |
10.1021_acscatal.9b02220 | O=C(c1ccccc1)N1CCC(C)(F)CC1 | 39 | 39 | [0.1185432 0.54765628 0.16252298 0.6273438 ] | [0.11475184 0.65000006 0.88313423 0.82500003] | 19F NMR | 470 MHz | CDCl3 | -76.6 (TFA),-154.3 | null | [(-76.6, None, None), (-154.3, None, None)] | 1 | 1 | 2 |
10.1021_acscatal.9b02220 | CC(C)(F)CCNC(=O)c1ccccc1 | 45 | 45 | [0.11930148 0.6429688 0.25958182 0.69140633] | [0.11525736 0.70625005 0.88363977 0.88281258] | 1H NMR | 600 MHz | CDCl3 | 7.75 (d, J = 7.5 Hz, 2H), 7.49 (t, J = 7.5 Hz, 1H), 7.42 (t, J = 7.5 Hz, 2H), 6.58 (s, 1H), 3.64 (dd, J = 6.3, 6.3 Hz, 2H), 1.96 (dt, J = 22.3, 6.8 Hz, 2H), 1.44 (d, J = 21.8 Hz, 6H) | null | [('d', ['7.5Hz'], '2H', 7.75, 7.75), ('t', ['7.5Hz'], '1H', 7.49, 7.49), ('t', ['7.5Hz'], '2H', 7.42, 7.42), ('s', [], '1H', 6.58, 6.58), ('dd', ['6.3Hz', '6.3Hz'], '2H', 3.64, 3.64), ('dt', ['22.3Hz', '6.8Hz'], '2H', 1.96, 1.96), ('d', ['21.8Hz'], '6H', 1.44, 1.44)] | 16 | 7 | 16 |
10.1021_acscatal.9b02220 | CC(C)(F)CCNC(=O)c1ccccc1 | 45 | 45 | [0.11930148 0.6429688 0.25958182 0.69140633] | [0.11525736 0.70625005 0.88363977 0.88281258] | 13C NMR | 125 MHz | D2O | 167.4, 134.5, 131.4, 128.5, 126.8, 96.5 (d, J = 163.2 Hz), 39.7 (d, J = 21.0 Hz), 35.9 (d, J = 2.7 Hz), 26.7 (d, J = 24.6 Hz) | null | [(167.4, None, None), (134.5, None, None), (131.4, None, None), (128.5, None, None), (126.8, None, None), (96.5, 'd', 163.2), (39.7, 'd', 21.0), (35.9, 'd', 2.7), (26.7, 'd', 24.6)] | 12 | 9 | 9 |
10.1021_acscatal.9b02220 | CC(C)(F)CCNC(=O)c1ccccc1 | 45 | 45 | [0.11930148 0.6429688 0.25958182 0.69140633] | [0.11525736 0.70625005 0.88363977 0.88281258] | 19F NMR | 470 MHz | D2O | -137.7 | null | [(-137.7, None, None)] | 1 | 1 | 1 |
10.1002_anie.201713415 | CC(C1C(N2C=[N+](C3C(C(C)C)=CC=CC=3C(C)C)C=C2)=C(C(C)C)C=CC=1)C.[B-](F)(F)(F)F | 1 | 1 | [0.55101108 0.32539063 0.6925552 0.39179688] | [0.11475184 0.42890626 0.88313423 0.65390631] | 1H NMR | 600 MHz | DMSO-d6 | 10.15 (t, J = 1.5 Hz, 1H), 8.56 (d, J = 1.5 Hz, 2H), 7.69 (t, J = 7.8 Hz, 2H), 7.53 (d, J = 7.8 Hz, 4H), 2.36 (hept, J = 6.8 Hz, 4H), 1.27 (d, J = 6.8 Hz, 12H), 1.17 (d, J = 6.8 Hz, 12H) | null | [('t', ['1.5Hz'], '1H', 10.15, 10.15), ('d', ['1.5Hz'], '2H', 8.56, 8.56), ('t', ['7.8Hz'], '2H', 7.69, 7.69), ('d', ['7.8Hz'], '4H', 7.53, 7.53), ('hept', ['6.8Hz'], '4H', 2.36, 2.36), ('d', ['6.8Hz'], '12H', 1.27, 1.27), ('d', ['6.8Hz'], '12H', 1.17, 1.17)] | 37 | 11 | 37 |
10.1002_ejoc.202100535 | C[Si]1(C)CCCc2ccccc2-c2ccccc21 | 5 | 5 | [0.09175408 0.31972658 0.22092779 0.39121096] | [0.23556426 0.31328128 0.90911788 0.42421876] | 1H NMR | 400 MHz | CDCl3 | 7.61 (dd, J = 7.3, 1.6 Hz, 1H), 7.44 (td, J = 7.5, 1.6 Hz, 1H), 7.37 (ddt, J = 10.3, 8.2, 2.4 Hz, 2H), 7.32-7.26 (m, 2H), 7.24 (m, 2H), 2.71 (ddd, J = 13.2, 5.8, 3.0 Hz, 1H), 2.38-2.29 (m, 1H), 2.24 (m, 1H), 1.86-1.71 (m, 1H), 0.74-0.59 (m, 2H), 0.33 (s, 3H),-0.48 (s, 3H) | null | [('dd', ['7.3Hz', '1.6Hz'], '1H', 7.61, 7.61), ('td', ['7.5Hz', '1.6Hz'], '1H', 7.44, 7.44), ('ddt', ['10.3Hz', '8.2Hz', '2.4Hz'], '2H', 7.37, 7.37), ('m', [], '2H', 7.32, 7.26), ('m', [], '2H', 7.24, 7.24), ('ddd', ['13.2Hz', '5.8Hz', '3.0Hz'], '1H', 2.71, 2.71), ('m', [], '1H', 2.38, 2.29), ('m', [], '1H', 2.24, 2.24... | 20 | 12 | 20 |
10.1002_ejoc.202100535 | C[Si]1(C)CCCc2ccccc2-c2ccccc21 | 5 | 5 | [0.09175408 0.31972658 0.22092779 0.39121096] | [0.23556426 0.31328128 0.90911788 0.42421876] | 13C NMR | 101 MHz | CDCl3 | 147.6, 143.7, 141.1, 140.4, 133.4, 130.0, 129.9, 129.8, 129.0, 127.9, 126.3, 125.6, 32.2, 26.3, 15.1,-1.4,-2.9 | null | [(147.6, None, None), (143.7, None, None), (141.1, None, None), (140.4, None, None), (133.4, None, None), (130.0, None, None), (129.9, None, None), (129.8, None, None), (129.0, None, None), (127.9, None, None), (126.3, None, None), (125.6, None, None), (32.2, None, None), (26.3, None, None), (15.1, None, None), (-1.4, ... | 17 | 16 | 17 |
10.1002_ejoc.202100535 | CC[Si]1(CC)CCCc2ccccc2-c2ccccc21 | 5 | 5 | [0.09223736 0.640625 0.21568077 0.71093757] | [0.23059338 0.63593754 0.90801331 0.74843751] | 1H NMR | 400 MHz | CDCl3 | 7.55 (d, J = 7.3 Hz, 1H), 7.40 (td, J = 7.4, 1.5 Hz, 1H), 7.36-7.29 (m, 2H), 7.22 (q, J = 5.8, 5.4 Hz, 4H), 2.67 (dt, J = 13.2, 4.4 Hz, 1H), 2.44 (td, J = 12.6, 4.0 Hz, 1H), 2.14 (ddq, J = 13.5, 9.2, 4.6 Hz, 1H), 1.80 (dddt, J = 17.5, 12.6, 9.0, 4.4 Hz, 1H), 1.09-0.99 (m, 3H), 0.91 (dd, J = 8.6, 6.8 Hz, 2H), 0.63 (ddd,... | null | [('d', ['7.3Hz'], '1H', 7.55, 7.55), ('td', ['7.4Hz', '1.5Hz'], '1H', 7.4, 7.4), ('m', [], '2H', 7.36, 7.29), ('q', ['5.8Hz', '5.4Hz'], '4H', 7.22, 7.22), ('dt', ['13.2Hz', '4.4Hz'], '1H', 2.67, 2.67), ('td', ['12.6Hz', '4.0Hz'], '1H', 2.44, 2.44), ('ddq', ['13.5Hz', '9.2Hz', '4.6Hz'], '1H', 2.14, 2.14), ('dddt', ['17.... | 24 | 13 | 24 |
10.1002_ejoc.202100535 | CC[Si]1(CC)CCCc2ccccc2-c2ccccc21 | 5 | 5 | [0.09223736 0.640625 0.21568077 0.71093757] | [0.23059338 0.63593754 0.90801331 0.74843751] | 13C NMR | 101 MHz | CDCl3 | 148.1, 143.8, 140.6, 138.6, 133.8, 130.4, 130.1, 129.2, 128.9, 127.9, 126.1, 125.5, 31.9, 25.9, 10.9, 7.8, 7.4, 4.5 | null | [(148.1, None, None), (143.8, None, None), (140.6, None, None), (138.6, None, None), (133.8, None, None), (130.4, None, None), (130.1, None, None), (129.2, None, None), (128.9, None, None), (127.9, None, None), (126.1, None, None), (125.5, None, None), (31.9, None, None), (25.9, None, None), (10.9, None, None), (7.8, N... | 19 | 17 | 18 |
10.1002_ejoc.202100535 | c1ccc2c(c1)CCC[Si](c1ccccc1)(c1ccccc1)c1ccccc1-2 | 6 | 6 | [0.09216832 0.53750001 0.21927085 0.60781255] | [0.23307884 0.53359376 0.90801331 0.64609381] | 1H NMR | 400 MHz | CDCl3 | 7.47-7.43 (m, 2H), 7.37 (dtd, J = 8.4, 3.9, 1.5 Hz, 2H), 7.34-7.31 (m, 1H), 7.31-7.26 (m, 2H), 7.20-7.05 (m, 10H), 7.03-6.98 (m, 1H), 2.81 (td, J = 12.7, 5.3 Hz, 1H), 2.69 (ddd, J = 13.1, 5.5, 3.0 Hz, 1H), 2.13-2.02 (m, 1H), 2.02-1.87 (m, 1H), 1.13 (dt, J = 14.7, 4.9 Hz, 1H), 0.82 (ddd, J = 14.7, 11.3, 5.7 Hz, 1H) | null | [('m', [], '2H', 7.47, 7.43), ('dtd', ['8.4Hz', '3.9Hz', '1.5Hz'], '2H', 7.37, 7.37), ('m', [], '1H', 7.34, 7.31), ('m', [], '2H', 7.31, 7.26), ('m', [], '10H', 7.2, 7.05), ('m', [], '1H', 7.03, 6.98), ('td', ['12.7Hz', '5.3Hz'], '1H', 2.81, 2.81), ('ddd', ['13.1Hz', '5.5Hz', '3.0Hz'], '1H', 2.69, 2.69), ('m', [], '1H'... | 24 | 14 | 24 |
10.1002_ejoc.202100535 | c1ccc2c(c1)CCC[Si](c1ccccc1)(c1ccccc1)c1ccccc1-2 | 6 | 6 | [0.09216832 0.53750001 0.21927085 0.60781255] | [0.23307884 0.53359376 0.90801331 0.64609381] | 13C NMR | 101 MHz | CDCl3 | 148.6, 143.4, 139.2, 136.8, 136.1, 135.9, 135.7, 134.9, 134.8, 131.3, 130.6, 129.7, 129.2, 129.0, 128.6, 127.9, 127.9, 127.6, 125.9, 125.8, 31.4, 24.9, 12.5 | null | [(148.6, None, None), (143.4, None, None), (139.2, None, None), (136.8, None, None), (136.1, None, None), (135.9, None, None), (135.7, None, None), (134.9, None, None), (134.8, None, None), (131.3, None, None), (130.6, None, None), (129.7, None, None), (129.2, None, None), (129.0, None, None), (128.6, None, None), (127... | 27 | 19 | 23 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.