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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_anie.202016286 | C1CCC(OC([C@@](c2cn(Cc3ccc(C)cc3)nn2)(O)c2ccccc2)OC2CCCCC2)CC1 | 15 | 15 | [0.10236673 0.47890627 0.25579046 0.55234377] | [0.09352023 0.46914064 0.90284928 0.74960944] | 13C NMR | 100 MHz | CDCl3 | 152.58, 141.96, 138.47, 131.79, 129.65, 128.08, 127.58, 127.08, 126.64, 122.06, 102.36, 77.34, 76.57, 75.68, 53.85, 33.24, 33.03, 31.72, 31.56, 25.55, 25.49, 24.05, 23.90, 23.80, 23.59, 21.13 | null | [(152.58, None, None), (141.96, None, None), (138.47, None, None), (131.79, None, None), (129.65, None, None), (128.08, None, None), (127.58, None, None), (127.08, None, None), (126.64, None, None), (122.06, None, None), (102.36, None, None), (77.34, None, None), (76.57, None, None), (75.68, None, None), (53.85, None, ... | 30 | 18 | 26 |
10.1002_anie.202016286 | C#C[C@@]1(O)c2ccccc2CCC1(F)F | 18 | 18 | [0.10047105 0.45664065 0.19272749 0.50976566] | [0.09402574 0.22851564 0.90284928 0.42773441] | 1H NMR | 400 MHz | CDCl3 | 7.84-7.82 (m, 1H), 7.34-7.30 (m, 2H), 7.17-7.14 (m, 1H), 3.15-3.00 (m, 2H), 2.95 (s, 1H), 2.72 (s, 1H), 2.59-2.37 (m, 2H) | null | [('m', [], '1H', 7.84, 7.82), ('m', [], '2H', 7.34, 7.3), ('m', [], '1H', 7.17, 7.14), ('m', [], '2H', 3.15, 3.0), ('s', [], '1H', 2.95, 2.95), ('s', [], '1H', 2.72, 2.72), ('m', [], '2H', 2.59, 2.37)] | 10 | 8 | 10 |
10.1002_anie.202016286 | C#C[C@@]1(O)c2ccccc2CCC1(F)F | 18 | 18 | [0.10047105 0.45664065 0.19272749 0.50976566] | [0.09402574 0.22851564 0.90284928 0.42773441] | 19F NMR | 376 MHz | CDCl3 | -110.28 (d, J = 241 Hz, 1F),-113.45 (d, J = 248 Hz, 1F) | null | [(-110.28, 'd', 241.0), (-113.45, 'd', 248.0)] | 2 | 1 | 2 |
10.1002_anie.202016286 | c1ccc(Cn2nnc([C@]3(O)c4c(cccc4)CCC3(F)F)c2)cc1 | 18 | 18 | [0.09857537 0.74218758 0.21105239 0.80781255] | [0.09352023 0.73789069 0.90284928 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.38 (m, 1H), 7.37-7.34 (m, 3H), 7.26-7.22 (m, 3H), 7.17-7.14 (m, 3H), 5.50 (s, 2H), 4.10 (s, 1H), 3.19-3.05 (m, 2H), 2.65-2.44 (m, 2H) | null | [('m', [], '1H', 7.4, 7.38), ('m', [], '3H', 7.37, 7.34), ('m', [], '3H', 7.26, 7.22), ('m', [], '3H', 7.17, 7.14), ('s', [], '2H', 5.5, 5.5), ('s', [], '1H', 4.1, 4.1), ('m', [], '2H', 3.19, 3.05), ('m', [], '2H', 2.65, 2.44)] | 17 | 12 | 17 |
10.1002_anie.202016286 | C#C[C@@]1(O)c2cc(Br)ccc2CCC1(F)F | 19 | 19 | [0.10350414 0.22148439 0.22305839 0.27460938] | [0.09402574 0.09165039 0.90386035 0.1873047 ] | 19F NMR | 376 MHz | CDCl3 | -111.47 (d, J = 237 Hz, 1F),-113.53 (d, J = 237 Hz, 1F) | null | [(-111.47, 'd', 237.0), (-113.53, 'd', 237.0)] | 2 | 1 | 2 |
10.1002_anie.202016286 | C#C[C@@]1(O)c2cc(Br)ccc2CCC1(F)F | 19 | 19 | [0.10350414 0.22148439 0.22305839 0.27460938] | [0.09402574 0.09165039 0.90386035 0.1873047 ] | 1H NMR | 400 MHz | CDCl3 | 7.94 (s, 1H), 7.41 (d, J = 8.4 Hz, 1H), 7.01 (d, J = 8.4 Hz, 1H), 3.24 (s, 1H), 3.06-2.93 (m, 2H), 2.74 (s, 1H), 2.57-2.35 (m, 2H) | null | [('s', [], '1H', 7.94, 7.94), ('d', ['8.4Hz'], '1H', 7.41, 7.41), ('d', ['8.4Hz'], '1H', 7.01, 7.01), ('s', [], '1H', 3.24, 3.24), ('m', [], '2H', 3.06, 2.93), ('s', [], '1H', 2.74, 2.74), ('m', [], '2H', 2.57, 2.35)] | 9 | 7 | 9 |
10.1002_anie.202016286 | C#C[C@@]1(O)c2cc(Br)ccc2CCC1(F)F | 19 | 19 | [0.10350414 0.22148439 0.22305839 0.27460938] | [0.09402574 0.09165039 0.90386035 0.1873047 ] | 19F NMR | 376 MHz | CDCl3 | -110.43 (d, J = 241 Hz, 1F),-113.83 (d, J = 241 Hz, 1F) | null | [(-110.43, 'd', 241.0), (-113.83, 'd', 241.0)] | 2 | 1 | 2 |
10.1002_anie.202016286 | c1ccc(Cn2nnc([C@@]3(O)C(F)(F)CCc4c3cc(Br)cc4)c2)cc1 | 19 | 19 | [0.09819624 0.4992188 0.23519072 0.56875002] | [0.09402574 0.50000004 0.90183832 0.77968752] | 1H NMR | 400 MHz | CDCl3 | 7.44 (s, 1H), 7.39-7.36 (m, 4H), 7.31-7.30 (m, 1H), 7.26-7.25 (m, 2H), 7.05 (d, J = 8.4 Hz, 1H), 5.54 (s, 2H), 4.01 (s, 1H), 3.14-3.00 (m, 2H), 2.59-2.51 (m, 2H) | null | [('s', [], '1H', 7.44, 7.44), ('m', [], '4H', 7.39, 7.36), ('m', [], '1H', 7.31, 7.3), ('m', [], '2H', 7.26, 7.25), ('d', ['8.4Hz'], '1H', 7.05, 7.05), ('s', [], '2H', 5.54, 5.54), ('s', [], '1H', 4.01, 4.01), ('m', [], '2H', 3.14, 3.0), ('m', [], '2H', 2.59, 2.51)] | 16 | 11 | 16 |
10.1002_anie.202016286 | c1ccc(Cn2nnc([C@@]3(O)C(F)(F)CCc4c3cc(Br)cc4)c2)cc1 | 19 | 19 | [0.09819624 0.4992188 0.23519072 0.56875002] | [0.09402574 0.50000004 0.90183832 0.77968752] | 13C NMR | 100 MHz | CDCl3 | 147.62, 140.11, 134.23, 133.58, 132.55, 131.79, 131.47, 130.16, 129.22, 128.87, 128.04, 122.67, 121.54 (t, J = 247 Hz, 1C), 120.42, 72.98 (t, J = 26 Hz, 1C), 54.39, 26.97 (t, J = 24 Hz, 1C), 26.04 (t, J = 5 Hz, 1C) | null | [(147.62, None, None), (140.11, None, None), (134.23, None, None), (133.58, None, None), (132.55, None, None), (131.79, None, None), (131.47, None, None), (130.16, None, None), (129.22, None, None), (128.87, None, None), (128.04, None, None), (122.67, None, None), (121.54, 't', 247.0), (120.42, None, None), (72.98, 't'... | 19 | 17 | 18 |
10.1002_anie.202016286 | c1ccc(Cn2nnc([C@@]3(O)C(F)(F)CCc4c3cc(Br)cc4)c2)cc1 | 19 | 19 | [0.09819624 0.4992188 0.23519072 0.56875002] | [0.09402574 0.50000004 0.90183832 0.77968752] | 19F NMR | 376 MHz | CDCl3 | -111.82 (d, J = 241 Hz, 1F),-114.21 (d, J = 241 Hz, 1F) | null | [(-111.82, 'd', 241.0), (-114.21, 'd', 241.0)] | 2 | 1 | 2 |
10.1002_anie.202016286 | C#C[C@@]1(O)c2ccc(OC)cc2CCC1(F)F | 20 | 20 | [0.09788029 0.57812504 0.23076747 0.64687502] | [0.09402574 0.57578127 0.90183832 0.83125005] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 8.8 Hz, 1H), 6.87 (dd, J = 8.8 Hz, J = 2.4 Hz, 1H), 6.64 (d, J = 2.4 Hz, 1H), 3.80 (s, 3H), 3.09-2.95 (m, 2H), 2.90 (s, 1H), 2.70 (s, 1H), 2.60-2.46 (m, 1H), 2.43-2.32 (m, 1H) | null | [('d', ['8.8Hz'], '1H', 7.74, 7.74), ('dd', "['8.8Hz', '2.4Hz']", '1H', 6.87, 6.87), ('d', ['2.4Hz'], '1H', 6.64, 6.64), ('s', [], '3H', 3.8, 3.8), ('m', [], '2H', 3.09, 2.95), ('s', [], '1H', 2.9, 2.9), ('s', [], '1H', 2.7, 2.7), ('m', [], '1H', 2.6, 2.46), ('m', [], '1H', 2.43, 2.32)] | 12 | 8 | 12 |
10.1002_anie.202016286 | C#C[C@@]1(O)c2ccc(OC)cc2CCC1(F)F | 20 | 20 | [0.09788029 0.57812504 0.23076747 0.64687502] | [0.09402574 0.57578127 0.90183832 0.83125005] | 13C NMR | 100 MHz | CDCl3 | 160.17, 135.04, 130.16, 127.88, 121.11 (t, JC-F = 246 Hz, 1C), 113.57, 112.84, 81.29, 75.56 (d, JC-F = 5 Hz, 1C), 70.24 (t, JC-F = 25 Hz, 1C), 55.34 (d, JC-F = 3 Hz, 1C), 26.61 (t, JC-F = 23 Hz, 1C), 26.38 | null | [(160.17, None, None), (135.04, None, None), (130.16, None, None), (127.88, None, None), (121.11, 't', 246.0), (113.57, None, None), (112.84, None, None), (81.29, None, None), (75.56, 'd', 5.0), (70.24, 't', 25.0), (55.34, 'd', 3.0), (26.61, 't', 23.0), (26.38, None, None)] | 13 | 13 | 13 |
10.1002_anie.202016286 | C#C[C@@]1(O)c2ccc(OC)cc2CCC1(F)F | 20 | 20 | [0.09788029 0.57812504 0.23076747 0.64687502] | [0.09402574 0.57578127 0.90183832 0.83125005] | 19F NMR | 376 MHz | CDCl3 | -110.45 (d, J = 241 Hz, 1F),-113.26 (d, J = 241 Hz, 1F) | null | [(-110.45, 'd', 241.0), (-113.26, 'd', 241.0)] | 2 | 1 | 2 |
10.1002_anie.202016286 | c1ccc(Cn2cc([C@@]3(O)c4ccc(OC)cc4CCC3(F)F)nn2)cc1 | 21 | 21 | [0.09832262 0.09277345 0.24618568 0.16250002] | [0.09301471 0.09238282 0.90183832 0.37363284] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.33 (m, 4H), 7.25-7.23 (m, 2H), 7.05 (d, J = 8.4 Hz, 1H), 6.71 (dd, J = 8.8 Hz, J = 2.4 Hz, 1H), 6.65 (d, J = 2.4 Hz, 1H), 5.50 (s, 2H), 4.08 (s, 1H), 3.75 (s, 3H), 3.15-3.00 (m, 2H), 2.63-2.41 (m, 2H) | null | [('m', [], '4H', 7.39, 7.33), ('m', [], '2H', 7.25, 7.23), ('d', ['8.4Hz'], '1H', 7.05, 7.05), ('dd', "['8.8Hz', '2.4Hz']", '1H', 6.71, 6.71), ('d', ['2.4Hz'], '1H', 6.65, 6.65), ('s', [], '2H', 5.5, 5.5), ('s', [], '1H', 4.08, 4.08), ('s', [], '3H', 3.75, 3.75), ('m', [], '2H', 3.15, 3.0), ('m', [], '2H', 2.63, 2.41)] | 19 | 12 | 19 |
10.1002_anie.202016286 | c1ccc(Cn2cc([C@@]3(O)c4ccc(OC)cc4CCC3(F)F)nn2)cc1 | 21 | 21 | [0.09832262 0.09277345 0.24618568 0.16250002] | [0.09301471 0.09238282 0.90183832 0.37363284] | 13C NMR | 100 MHz | CDCl3 | 159.66, 148.17, 136.27, 134.44, 130.21, 129.16 (d, JC-F = 3 Hz, 1C), 128.80, 128.07 (d, JC-F = 3 Hz, 1C), 122.77, 121.96 (t, JC-F = 244 Hz, 1C), 113.54, 112.56, 72.89 (t, JC-F = 24 Hz, 1C), 55.28, 54.26, 27.16 (t, JC-F = 25 Hz, 1C), 26.77 | null | [(159.66, None, None), (148.17, None, None), (136.27, None, None), (134.44, None, None), (130.21, None, None), (129.16, 'd', 3.0), (128.8, None, None), (128.07, 'd', 3.0), (122.77, None, None), (121.96, 't', 244.0), (113.54, None, None), (112.56, None, None), (72.89, 't', 24.0), (55.28, None, None), (54.26, None, None)... | 20 | 18 | 17 |
10.1002_anie.202016286 | c1ccc(Cn2cc([C@@]3(O)c4ccc(OC)cc4CCC3(F)F)nn2)cc1 | 21 | 21 | [0.09832262 0.09277345 0.24618568 0.16250002] | [0.09301471 0.09238282 0.90183832 0.37363284] | 19F NMR | 376 MHz | CDCl3 | -111.54 (d, J = 237 Hz, 1F),-113.56 (d, J = 237 Hz, 1F) | null | [(-111.54, 'd', 237.0), (-113.56, 'd', 237.0)] | 2 | 1 | 2 |
10.1002_anie.202016286 | C#C[C@@]1(O)c2cccc(OC)c2CCC1(F)F | 21 | 21 | [0.09642693 0.41640627 0.20283779 0.49765627] | [0.09301471 0.40078127 0.90284928 0.6554688 ] | 1H NMR | 400 MHz | CDCl3 | 7.44 (d, J = 7.6 Hz, 1H), 7.30 (t, J = 8.0 Hz, 1H), 6.84 (d, J = 8.0 Hz, 1H), 3.84 (s, 3H), 3.02-2.96 (m, 1H), 2.92-2.83 (m, 2H), 2.70 (s, 1H), 2.54-2.37 (m, 2H) | null | [('d', ['7.6Hz'], '1H', 7.44, 7.44), ('t', ['8.0Hz'], '1H', 7.3, 7.3), ('d', ['8.0Hz'], '1H', 6.84, 6.84), ('s', [], '3H', 3.84, 3.84), ('m', [], '1H', 3.02, 2.96), ('m', [], '2H', 2.92, 2.83), ('s', [], '1H', 2.7, 2.7), ('m', [], '2H', 2.54, 2.37)] | 12 | 8 | 12 |
10.1002_anie.202016286 | C#C[C@@]1(O)c2cccc(OC)c2CCC1(F)F | 21 | 21 | [0.09642693 0.41640627 0.20283779 0.49765627] | [0.09301471 0.40078127 0.90284928 0.6554688 ] | 13C NMR | 100 MHz | CDCl3 | 156.61, 136.79, 127.89, 122.86, 121.12 (t, JC-F = 247 Hz, 1C), 120.11, 110.11, 81.35, 75.75 (d, JC-F = 4 Hz, 1C), 70.33 (t, JC-F = 28 Hz, 1C), 55.52 (d, JC-F = 3 Hz, 1C), 26.05 (t, JC-F = 23 Hz, 1C), 20.65 (d, JC-F = 4 Hz, 1C) | null | [(156.61, None, None), (136.79, None, None), (127.89, None, None), (122.86, None, None), (121.12, 't', 247.0), (120.11, None, None), (110.11, None, None), (81.35, None, None), (75.75, 'd', 4.0), (70.33, 't', 28.0), (55.52, 'd', 3.0), (26.05, 't', 23.0), (20.65, 'd', 4.0)] | 13 | 13 | 13 |
10.1002_anie.202016286 | C#C[C@@]1(O)c2cccc(OC)c2CCC1(F)F | 21 | 21 | [0.09642693 0.41640627 0.20283779 0.49765627] | [0.09301471 0.40078127 0.90284928 0.6554688 ] | 19F NMR | 376 MHz | CDCl3 | -110.87 (d, J = 241 Hz, 1F),-114.53 (d, J = 237 Hz, 1F) | null | [(-110.87, 'd', 241.0), (-114.53, 'd', 237.0)] | 2 | 1 | 2 |
10.1002_anie.202016286 | O(c1cccc2c1CCC(F)(F)[C@@]2(O)c1cn(Cc2ccccc2)nn1)C | 21 | 21 | [0.09655332 0.68984377 0.20877758 0.7726563 ] | [0.08593751 0.68359383 0.90284928 0.88671883] | 1H NMR | 400 MHz | CDCl3 | 7.42 (s, 1H), 7.37-7.34 (m, 3H), 7.25-7.23 (m, 2H), 7.15 (t, J = 8.0 Hz, 1H), 6.78 (dd, J = 8.0 Hz, J = 4.8 Hz, 2H), 5.50 (s, 2H), 4.09 (s, 1H), 3.83 (s, 3H), 3.07-2.93 (m, 2H), 2.60-2.44 (m, 2H) | null | [('s', [], '1H', 7.42, 7.42), ('m', [], '3H', 7.37, 7.34), ('m', [], '2H', 7.25, 7.23), ('t', ['8.0Hz'], '1H', 7.15, 7.15), ('dd', "['8.0Hz', '4.8Hz']", '2H', 6.78, 6.78), ('s', [], '2H', 5.5, 5.5), ('s', [], '1H', 4.09, 4.09), ('s', [], '3H', 3.83, 3.83), ('m', [], '2H', 3.07, 2.93), ('m', [], '2H', 2.6, 2.44)] | 19 | 12 | 19 |
10.1002_anie.202016286 | O(c1cccc2c1CCC(F)(F)[C@@]2(O)c1cn(Cc2ccccc2)nn1)C | 21 | 21 | [0.09655332 0.68984377 0.20877758 0.7726563 ] | [0.08593751 0.68359383 0.90284928 0.88671883] | 13C NMR | 100 MHz | CDCl3 | 156.52, 148.15, 139.13, 134.44, 129.14, 128.75, 128.04, 127.57, 124.13, 122.78, 122.00 (t, JC-F = 245 Hz, 1C), 120.26, 109.47, 73.05 (t, JC-F = 26 Hz, 1C), 55.47 (d, JC-F = 3 Hz, 1C), 54.25, 26.47 | null | [(156.52, None, None), (148.15, None, None), (139.13, None, None), (134.44, None, None), (129.14, None, None), (128.75, None, None), (128.04, None, None), (127.57, None, None), (124.13, None, None), (122.78, None, None), (122.0, 't', 245.0), (120.26, None, None), (109.47, None, None), (73.05, 't', 26.0), (55.47, 'd', 3... | 20 | 18 | 17 |
10.1002_anie.202016286 | c1(-c2ccc3c(c2)CCC(F)(F)[C@@]3(O)C#C)ccccc1 | 22 | 22 | [0.0960478 0.19169923 0.21787686 0.25976564] | [0.09402574 0.09042969 0.90284928 0.15996095] | 19F NMR | 376 MHz | CDCl3 | -111.95 (d, J = 237 Hz, 1F),-114.14 (d, J = 237 Hz, 1F) | null | [(-111.95, 'd', 237.0), (-114.14, 'd', 237.0)] | 2 | 1 | 2 |
10.1002_anie.202016286 | c1(-c2ccc3c(c2)CCC(F)(F)[C@@]3(O)C#C)ccccc1 | 22 | 22 | [0.0960478 0.19169923 0.21787686 0.25976564] | [0.09402574 0.09042969 0.90284928 0.15996095] | 1H NMR | 400 MHz | CDCl3 | 7.90 (d, J = 8.0 Hz, 1H), 7.57-7.53 (m, 3H), 7.46-7.42 (m, 2H), 7.38-7.35 (m, 2H), 3.21-3.07 (m, 2H), 2.93 (s, 1H), 2.75 (s, 1H), 2.60-2.40 (m, 2H) | null | [('d', ['8.0Hz'], '1H', 7.9, 7.9), ('m', [], '3H', 7.57, 7.53), ('m', [], '2H', 7.46, 7.42), ('m', [], '2H', 7.38, 7.35), ('m', [], '2H', 3.21, 3.07), ('s', [], '1H', 2.93, 2.93), ('s', [], '1H', 2.75, 2.75), ('m', [], '2H', 2.6, 2.4)] | 14 | 10 | 14 |
10.1002_anie.202016286 | c1(-c2ccc3c(c2)CCC(F)(F)[C@@]3(O)C#C)ccccc1 | 22 | 22 | [0.0960478 0.19169923 0.21787686 0.25976564] | [0.09402574 0.09042969 0.90284928 0.15996095] | 13C NMR | 100 MHz | CDCl3 | 142.33, 140.35, 134.48, 133.83, 129.16, 128.86, 127.73, 127.21, 126.12, 121.11 (t, JC-F = 247 Hz, 1C), 81.15, 75.98 (d, JC-F = 4 Hz, 1C), 70.39 (t, JC-F = 28 Hz, 1C), 26.77 (t, JC-F = 23 Hz, 1C), 26.35 (t, JC-F = 7 Hz, 1C) | null | [(142.33, None, None), (140.35, None, None), (134.48, None, None), (133.83, None, None), (129.16, None, None), (128.86, None, None), (127.73, None, None), (127.21, None, None), (126.12, None, None), (121.11, 't', 247.0), (81.15, None, None), (75.98, 'd', 4.0), (70.39, 't', 28.0), (26.77, 't', 23.0), (26.35, 't', 7.0)] | 18 | 16 | 15 |
10.1002_anie.202016286 | c1(-c2ccc3c(c2)CCC(F)(F)[C@@]3(O)C#C)ccccc1 | 22 | 22 | [0.0960478 0.19169923 0.21787686 0.25976564] | [0.09402574 0.09042969 0.90284928 0.15996095] | 19F NMR | 376 MHz | CDCl3 | -110.24 (d, J = 241 Hz, 1F),-113.38 (d, J = 241 Hz, 1F) | null | [(-110.24, 'd', 241.0), (-113.38, 'd', 241.0)] | 2 | 1 | 2 |
10.1002_anie.202016286 | c1ccc(Cn2cc([C@@]3(O)c4ccc(-c5ccccc5)cc4CCC3(F)F)nn2)cc1 | 22 | 22 | [0.09611099 0.47070316 0.23759194 0.54101566] | [0.09301471 0.47109377 0.90284928 0.75078128] | 1H NMR | 400 MHz | CDCl3 | 7.53 (d, J = 7.2 Hz, 2H), 7.45 (s, 1H), 7.43-7.32 (m, 8H), 7.27-7.21 (m, 3H), 5.53 (s, 2H), 4.11 (s, 1H), 3.26-3.12 (m, 2H), 2.69-2.50 (m, 2H) | null | [('d', ['7.2Hz'], '2H', 7.53, 7.53), ('s', [], '1H', 7.45, 7.45), ('m', [], '8H', 7.43, 7.32), ('m', [], '3H', 7.27, 7.21), ('s', [], '2H', 5.53, 5.53), ('s', [], '1H', 4.11, 4.11), ('m', [], '2H', 3.26, 3.12), ('m', [], '2H', 2.69, 2.5)] | 21 | 14 | 21 |
10.1002_anie.202016286 | c1ccc(Cn2cc([C@@]3(O)c4ccc(-c5ccccc5)cc4CCC3(F)F)nn2)cc1 | 22 | 22 | [0.09611099 0.47070316 0.23759194 0.54101566] | [0.09301471 0.47109377 0.90284928 0.75078128] | 13C NMR | 100 MHz | CDCl3 | 147.94, 141.66, 140.44, 136.86, 135.03, 134.35, 129.23, 129.18, 128.83, 128.80, 128.09, 127.60, 127.17, 127.09, 125.84, 122.75, 121.93 (t, JC-F = 246 Hz, 1C), 73.07 (t, JC-F = 26 Hz, 1C), 54.35, 27.21 (t, JC-F = 23 Hz, 1C), 26.68 (t, JC-F = 7 Hz, 1C) | null | [(147.94, None, None), (141.66, None, None), (140.44, None, None), (136.86, None, None), (135.03, None, None), (134.35, None, None), (129.23, None, None), (129.18, None, None), (128.83, None, None), (128.8, None, None), (128.09, None, None), (127.6, None, None), (127.17, None, None), (127.09, None, None), (125.84, None... | 25 | 21 | 21 |
10.1002_anie.202016286 | c1ccc(Cn2cc([C@@]3(O)c4ccc(-c5ccccc5)cc4CCC3(F)F)nn2)cc1 | 22 | 22 | [0.09611099 0.47070316 0.23759194 0.54101566] | [0.09301471 0.47109377 0.90284928 0.75078128] | 19F NMR | 376 MHz | CDCl3 | -111.49 (d, J = 241 Hz, 1F),-113.57 (d, J = 241 Hz, 1F) | null | [(-111.49, 'd', 241.0), (-113.57, 'd', 241.0)] | 2 | 1 | 2 |
10.1002_anie.202016286 | c1ccc(Cn2nnc([C@@]3(O)C(F)(F)CCc4c5c(cccc5)ccc43)c2)cc1 | 23 | 23 | [0.09800667 0.27519532 0.22596509 0.36113284] | [0.09402574 0.09140625 0.90284928 0.24101564] | 13C NMR | 100 MHz | CDCl3 | 133.44, 132.61, 131.14, 129.52, 128.62, 128.05, 126.77 (d, JC-F = 5 Hz, 1C), 125.29, 123.66, 121.00 (t, JC-F = 246 Hz, 1C), 81.40, 76.34 (d, JC-F = 4 Hz, 1C), 70.70 (t, JC-F = 27 Hz, 1C), 26.47 (t, JC-F = 23 Hz, 1C), 23.52 (t, JC-F = 6 Hz, 1C) | null | [(133.44, None, None), (132.61, None, None), (131.14, None, None), (129.52, None, None), (128.62, None, None), (128.05, None, None), (126.77, 'd', 5.0), (125.29, None, None), (123.66, None, None), (121.0, 't', 246.0), (81.4, None, None), (76.34, 'd', 4.0), (70.7, 't', 27.0), (26.47, 't', 23.0), (23.52, 't', 6.0)] | 23 | 21 | 15 |
10.1002_anie.202016286 | c1ccc(Cn2nnc([C@@]3(O)C(F)(F)CCc4c5c(cccc5)ccc43)c2)cc1 | 23 | 23 | [0.09800667 0.27519532 0.22596509 0.36113284] | [0.09402574 0.09140625 0.90284928 0.24101564] | 19F NMR | 376 MHz | CDCl3 | -110.79 (d, J = 139 Hz, 1F),-115.02 (d, J = 135 Hz, 1F) | null | [(-110.79, 'd', 139.0), (-115.02, 'd', 135.0)] | 2 | 1 | 2 |
10.1002_anie.202016286 | c1ccc(Cn2nnc([C@@]3(O)C(F)(F)CCc4c5c(cccc5)ccc43)c2)cc1 | 23 | 23 | [0.09800667 0.27519532 0.22596509 0.36113284] | [0.09402574 0.09140625 0.90284928 0.24101564] | 1H NMR | 400 MHz | CDCl3 | 8.02 (d, J = 8.0 Hz, 1H), 7.80 (d, J = 8.0 Hz, 1H), 7.66 (d, J = 8.4 Hz, 1H), 7.57-7.52 (m, 2H), 7.42 (s, 1H), 7.36-7.35 (m, 3H), 7.24-7.23 (m, 3H), 5.50 (s, 2H), 4.17 (s, 1H), 3.49 (t, J = 6.4 Hz, 2H), 2.76-2.66 (m, 2H) | null | [('d', ['8.0Hz'], '1H', 8.02, 8.02), ('d', ['8.0Hz'], '1H', 7.8, 7.8), ('d', ['8.4Hz'], '1H', 7.66, 7.66), ('m', [], '2H', 7.57, 7.52), ('s', [], '1H', 7.42, 7.42), ('m', [], '3H', 7.36, 7.35), ('m', [], '3H', 7.24, 7.23), ('s', [], '2H', 5.5, 5.5), ('s', [], '1H', 4.17, 4.17), ('t', ['6.4Hz'], '2H', 3.49, 3.49), ('m',... | 19 | 14 | 19 |
10.1002_anie.202016286 | c1ccc(Cn2nnc([C@@]3(O)C(F)(F)CCc4c5c(cccc5)ccc43)c2)cc1 | 23 | 23 | [0.09800667 0.27519532 0.22596509 0.36113284] | [0.09402574 0.09140625 0.90284928 0.24101564] | 13C NMR | 100 MHz | CDCl3 | 148.20, 134.65, 134.37, 133.12, 131.18, 130.63, 129.16, 128.79, 128.52, 128.06, 127.69, 126.70, 126.54, 125.50, 123.72, 122.93, 121.85 (t, JC-F = 245 Hz, 1C), 73.45 (t, JC-F = 25 Hz, 1C), 54.31, 26.93 (t, JC-F = 23 Hz, 1C), 23.80 | null | [(148.2, None, None), (134.65, None, None), (134.37, None, None), (133.12, None, None), (131.18, None, None), (130.63, None, None), (129.16, None, None), (128.79, None, None), (128.52, None, None), (128.06, None, None), (127.69, None, None), (126.7, None, None), (126.54, None, None), (125.5, None, None), (123.72, None,... | 23 | 21 | 21 |
10.1002_anie.202016286 | c1ccc(Cn2nnc([C@@]3(O)C(F)(F)CCc4c5c(cccc5)ccc43)c2)cc1 | 23 | 23 | [0.09800667 0.27519532 0.22596509 0.36113284] | [0.09402574 0.09140625 0.90284928 0.24101564] | 19F NMR | 376 MHz | CDCl3 | -110.70 (d, J = 237 Hz, 1F),-114.45 (d, J = 237 Hz, 1F) | null | [(-110.7, 'd', 237.0), (-114.45, 'd', 237.0)] | 2 | 1 | 2 |
10.1002_anie.202016286 | C#C[C@@]1(O)c2ccccc2OCC1(F)F | 23 | 23 | [0.09630056 0.57890628 0.18931527 0.6351563 ] | [0.09149817 0.57656252 0.90234385 0.83125005] | 1H NMR | 400 MHz | CDCl3 | 7.72 (dd, J = 8.0 Hz, J = 1.6 Hz, 1H), 7.32 (td, J = 7.6 Hz, J = 1.6 Hz, 1H), 7.07 (t, J = 7.6 Hz, 1H), 6.92 (d, J = 8.0 Hz, 1H), 4.51-4.41 (m, 1H), 4.37-4.30 (m, 1H), 3.17 (d, J = 2.8 Hz, 1H), 2.77 (s, 1H) | null | [('dd', "['8.0Hz', '1.6Hz']", '1H', 7.72, 7.72), ('td', "['7.6Hz', '1.6Hz']", '1H', 7.32, 7.32), ('t', ['7.6Hz'], '1H', 7.07, 7.07), ('d', ['8.0Hz'], '1H', 6.92, 6.92), ('m', [], '1H', 4.51, 4.41), ('m', [], '1H', 4.37, 4.3), ('d', ['2.8Hz'], '1H', 3.17, 3.17), ('s', [], '1H', 2.77, 2.77)] | 8 | 7 | 8 |
10.1002_anie.202016286 | C#C[C@@]1(O)c2ccccc2OCC1(F)F | 23 | 23 | [0.09630056 0.57890628 0.18931527 0.6351563 ] | [0.09149817 0.57656252 0.90234385 0.83125005] | 19F NMR | 376 MHz | CDCl3 | -116.35 (d, J = 252 Hz, 1F),-127.56 (d, J = 256 Hz, 1F) | null | [(-116.35, 'd', 252.0), (-127.56, 'd', 256.0)] | 2 | 1 | 2 |
10.1002_anie.202016286 | c1ccc(Cn2nnc([C@]3(O)c4c(cccc4)OCC3(F)F)c2)cc1 | 24 | 24 | [0.103125 0.09418946 0.21762409 0.16289064] | [0.09453125 0.09228517 0.90284928 0.34765629] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.39 (m, 1H), 7.38-7.35 (m, 3H), 7.27-7.23 (m, 3H), 7.07 (dd, J = 7.6 Hz, J = 1.2 Hz, 1H), 6.94-6.89 (m, 2H), 5.52 (s, 2H), 4.59-4.41 (m, 3H) | null | [('m', [], '1H', 7.4, 7.39), ('m', [], '3H', 7.38, 7.35), ('m', [], '3H', 7.27, 7.23), ('dd', "['7.6Hz', '1.2Hz']", '1H', 7.07, 7.07), ('m', [], '2H', 6.94, 6.89), ('s', [], '2H', 5.52, 5.52), ('m', [], '3H', 4.59, 4.41)] | 15 | 11 | 15 |
10.1002_anie.202016286 | c1ccc(Cn2nnc([C@]3(O)c4c(cccc4)OCC3(F)F)c2)cc1 | 24 | 24 | [0.103125 0.09418946 0.21762409 0.16289064] | [0.09453125 0.09228517 0.90284928 0.34765629] | 19F NMR | 376 MHz | CDCl3 | -118.62 (d, J = 252 Hz, 1F),-126.46 (d, J = 237 Hz, 1F) | null | [(-118.62, 'd', 252.0), (-126.46, 'd', 237.0)] | 2 | 1 | 2 |
10.1002_anie.202016286 | C#C[C@@]1(O)c2ccccc2CCCC1(F)F | 24 | 24 | [0.09952321 0.38593751 0.18704045 0.46171878] | [0.08846508 0.37441408 0.90234385 0.6554688 ] | 1H NMR | 400 MHz | CDCl3 | 7.98 (dd, J = 7.6 Hz, J = 2.0 Hz, 1H), 7.31-7.24 (m, 2H), 7.12 (dd, J = 6.8 Hz, J = 1.6 Hz, 1H), 3.29-3.20 (m, 2H), 2.91 (dd, J = 14.4 Hz, J = 12.0 Hz, 1H), 2.75 (s, 1H), 2.68-2.55 (m, 1H), 2.50-2.42 (m, 1H), 1.96-1.88 (m, 1H), 1.71-1.60 (m, 1H) | null | [('dd', "['7.6Hz', '2.0Hz']", '1H', 7.98, 7.98), ('m', [], '2H', 7.31, 7.24), ('dd', "['6.8Hz', '1.6Hz']", '1H', 7.12, 7.12), ('m', [], '2H', 3.29, 3.2), ('dd', "['14.4Hz', '12.0Hz']", '1H', 2.91, 2.91), ('s', [], '1H', 2.75, 2.75), ('m', [], '1H', 2.68, 2.55), ('m', [], '1H', 2.5, 2.42), ('m', [], '1H', 1.96, 1.88), (... | 12 | 9 | 12 |
10.1002_anie.202016286 | C#C[C@@]1(O)c2ccccc2CCCC1(F)F | 24 | 24 | [0.09952321 0.38593751 0.18704045 0.46171878] | [0.08846508 0.37441408 0.90234385 0.6554688 ] | 19F NMR | 376 MHz | CDCl3 | -98.58 (d, J = 229 Hz, 1F),-111.79 (s, 1F) | null | [(-98.58, 'd', 229.0), (-111.79, 's', None)] | 2 | 1 | 2 |
10.1002_anie.202016286 | c1ccc(Cn2cc([C@@]3(O)c4ccccc4CCCC3(F)F)nn2)cc1 | 24 | 24 | [0.09655332 0.69296881 0.19664524 0.77578127] | [0.08694853 0.68281255 0.90487142 0.88593755] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.35 (m, 4H), 7.32 (s, 1H), 7.25-7.11 (m, 5H), 5.54, 5.49 (AB, J = 14.8 Hz, 2H), 3.96 (s, 1H), 3.06-3.03 (m, 1H), 2.72-2.37 (m, 3H), 1.84-1.78 (m, 2H) | null | [('m', [], '4H', 7.4, 7.35), ('s', [], '1H', 7.32, 7.32), ('m', [], '5H', 7.25, 7.11), ('AB', ['14.8Hz'], '2H', 5.49, 5.49), ('s', [], '1H', 3.96, 3.96), ('m', [], '1H', 3.06, 3.03), ('m', [], '3H', 2.72, 2.37), ('m', [], '2H', 1.84, 1.78)] | 19 | 13 | 19 |
10.1002_anie.202016286 | c1ccc(Cn2cc([C@@]3(O)c4ccccc4CCCC3(F)F)nn2)cc1 | 24 | 24 | [0.09655332 0.69296881 0.19664524 0.77578127] | [0.08694853 0.68281255 0.90487142 0.88593755] | 13C NMR | 100 MHz | CDCl3 | 148.63, 141.09, 137.54, 134.43, 130.86, 129.18, 128.83, 128.73, 127.88, 127.59, 126.46, 123.08, 122.88 (t, JC-F = 246 Hz, 1C), 78.29 (t, JC-F = 27 Hz, 1C), 54.29, 35.53 (t, JC-F = 25 Hz, 1C), 35.11, 23.20 (t, JC-F = 6.0 Hz, 1C) | null | [(148.63, None, None), (141.09, None, None), (137.54, None, None), (134.43, None, None), (130.86, None, None), (129.18, None, None), (128.83, None, None), (128.73, None, None), (127.88, None, None), (127.59, None, None), (126.46, None, None), (123.08, None, None), (122.88, 't', 246.0), (78.29, 't', 27.0), (54.29, None,... | 20 | 18 | 18 |
10.1002_anie.202016286 | C#C[C@@]1(O)c2ccccc2C(OC)(OC)C1(F)F | 25 | 25 | [0.10261949 0.17851564 0.1890625 0.23632814] | [0.09352023 0.09160156 0.90284928 0.13359376] | 1H NMR | 300 MHz | CDCl3 | 7.71-7.68 (m, 1H), 7.55-7.46 (m, 3H), 3.55 (d, J = 1.5 Hz, 3H), 3.36 (s, 3H), 3.07 (s, 1H), 2.74 (d, J = 1.2 Hz, 1H) | null | [('m', [], '1H', 7.71, 7.68), ('m', [], '3H', 7.55, 7.46), ('d', ['1.5Hz'], '3H', 3.55, 3.55), ('s', [], '3H', 3.36, 3.36), ('s', [], '1H', 3.07, 3.07), ('d', ['1.2Hz'], '1H', 2.74, 2.74)] | 12 | 7 | 12 |
10.1002_anie.202016286 | C#C[C@@]1(O)c2ccccc2C(OC)(OC)C1(F)F | 25 | 25 | [0.10261949 0.17851564 0.1890625 0.23632814] | [0.09352023 0.09160156 0.90284928 0.13359376] | 19F NMR | 376 MHz | CDCl3 | -118.74 (d, J = 222 Hz, 1F),-126.48 (d, J = 218 Hz, 1F) | null | [(-118.74, 'd', 222.0), (-126.48, 'd', 218.0)] | 2 | 1 | 2 |
10.1002_anie.202016286 | c1ccc(Cn2nnc([C@]3(O)c4c(cccc4)C(OC)(OC)C3(F)F)c2)cc1 | 25 | 25 | [0.09680607 0.44140629 0.21686581 0.51171879] | [0.09301471 0.4449219 0.90284928 0.72617194] | 1H NMR | 400 MHz | CDCl3 | 7.52-7.49 (m, 1H), 7.47-7.44 (m, 3H), 7.41 (d, J = 0.8 Hz, 1H), 7.39-7.34 (m, 3H), 7.26-7.24 (m, 1H), 5.55, 5.48 (AB, J = 14.8 Hz, 2H), 3.95 (s, 1H), 3.43 (d, J = 1.2 Hz, 3H), 3.41 (s, 3H) | null | [('m', [], '1H', 7.52, 7.49), ('m', [], '3H', 7.47, 7.44), ('d', ['0.8Hz'], '1H', 7.41, 7.41), ('m', [], '3H', 7.39, 7.34), ('m', [], '1H', 7.26, 7.24), ('AB', ['14.8Hz'], '2H', 5.48, 5.48), ('s', [], '1H', 3.95, 3.95), ('d', ['1.2Hz'], '3H', 3.43, 3.43), ('s', [], '3H', 3.41, 3.41)] | 19 | 11 | 18 |
10.1002_anie.202016286 | c1ccc(Cn2nnc([C@]3(O)c4c(cccc4)C(OC)(OC)C3(F)F)c2)cc1 | 25 | 25 | [0.09680607 0.44140629 0.21686581 0.51171879] | [0.09301471 0.4449219 0.90284928 0.72617194] | 19F NMR | 376 MHz | CDCl3 | -119.98 (d, J = 226 Hz, 1F),-126.09 (d, J = 226 Hz, 1F) | null | [(-119.98, 'd', 226.0), (-126.09, 'd', 226.0)] | 2 | 1 | 2 |
10.1002_anie.202016286 | c1(C(C)(C)C(F)(F)[C@](O)(C#C)c2ccccc2)ccccc1 | 25 | 25 | [0.09806986 0.76640628 0.18476563 0.81328128] | [0.09301471 0.76210939 0.90183832 0.88437506] | 1H NMR | 400 MHz | CDCl3 | 7.60-7.58 (m, 2H), 7.47 (d, J = 7.2 Hz, 2H), 7.30-7.27 (m, 4H), 7.25-7.22 (m, 2H), 2.54 (s, 1H), 2.48 (s, 1H), 1.53 (s, 3H), 1.48 (s, 3H) | null | [('m', [], '2H', 7.6, 7.58), ('d', ['7.2Hz'], '2H', 7.47, 7.47), ('m', [], '4H', 7.3, 7.27), ('m', [], '2H', 7.25, 7.22), ('s', [], '1H', 2.54, 2.54), ('s', [], '1H', 2.48, 2.48), ('s', [], '3H', 1.53, 1.53), ('s', [], '3H', 1.48, 1.48)] | 18 | 9 | 18 |
10.1002_anie.202016286 | c1ccc([C@](C#CBr)(C(OC2CCCCC2)OC2CCCCC2)O)cc1 | 31 | 31 | [0.62380518 0.6398438 0.70165447 0.6945313 ] | [0.09352023 0.72187505 0.90386035 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 7.65-7.63 (m, 2H), 7.36-7.27 (m, 3H), 4.61 (s, 1H), 3.42 (s, 1H), 3.37-3.28 (m, 2H), 1.87-1.80 (m, 2H), 1.72-1.59 (m, 7H), 1.45-1.36 (m, 3H), 1.22-1.07 (m, 8H) | null | [('m', [], '2H', 7.65, 7.63), ('m', [], '3H', 7.36, 7.27), ('s', [], '1H', 4.61, 4.61), ('s', [], '1H', 3.42, 3.42), ('m', [], '2H', 3.37, 3.28), ('m', [], '2H', 1.87, 1.8), ('m', [], '7H', 1.72, 1.59), ('m', [], '3H', 1.45, 1.36), ('m', [], '8H', 1.22, 1.07)] | 29 | 9 | 29 |
10.1002_anie.202016286 | c1ccc([C@](C#CBr)(C(OC2CCCCC2)OC2CCCCC2)O)cc1 | 31 | 31 | [0.62380518 0.6398438 0.70165447 0.6945313 ] | [0.09352023 0.72187505 0.90386035 0.89531253] | 13C NMR | 100 MHz | CDCl3 | 139.73, 128.01, 127.73, 126.81, 102.51, 81.08, 76.49, 76.24, 45.81, 33.16, 33.02, 31.98, 31.68, 25.53, 25.50, 24.14, 24.01, 23.90, 23.78 | null | [(139.73, None, None), (128.01, None, None), (127.73, None, None), (126.81, None, None), (102.51, None, None), (81.08, None, None), (76.49, None, None), (76.24, None, None), (45.81, None, None), (33.16, None, None), (33.02, None, None), (31.98, None, None), (31.68, None, None), (25.53, None, None), (25.5, None, None), ... | 22 | 12 | 19 |
10.1002_anie.202016286 | c1ccc([C@](CC)(C(OC2CCCCC2)OC2CCCCC2)O)cc1 | 32 | 32 | [0.63189343 0.29453127 0.72490812 0.33125001] | [0.09402574 0.36445313 0.91700376 0.69960939] | 1H NMR | 400 MHz | CDCl3 | 7.48 (d, J = 7.6 Hz, 2H), 7.30 (t, J = 7.2 Hz, 2H), 7.21 (t, J = 7.2 Hz, 1H), 4.57 (s, 1H), 3.35-3.27 (m, 2H), 2.65 (s, 1H), 2.05-1.90 (m, 2H), 1.83-1.82 (m, 2H), 1.70-1.56 (m, 5H), 1.46-1.26 (m, 5H), 1.22-1.07 (m, 8H), 0.74 (t, J = 7.6 Hz, 3H) | null | [('d', ['7.6Hz'], '2H', 7.48, 7.48), ('t', ['7.2Hz'], '2H', 7.3, 7.3), ('t', ['7.2Hz'], '1H', 7.21, 7.21), ('s', [], '1H', 4.57, 4.57), ('m', [], '2H', 3.35, 3.27), ('s', [], '1H', 2.65, 2.65), ('m', [], '2H', 2.05, 1.9), ('m', [], '2H', 1.83, 1.82), ('m', [], '5H', 1.7, 1.56), ('m', [], '5H', 1.46, 1.26), ('m', [], '8... | 34 | 11 | 34 |
10.1002_anie.202016286 | c1ccc([C@](CC)(C(OC2CCCCC2)OC2CCCCC2)O)cc1 | 32 | 32 | [0.63189343 0.29453127 0.72490812 0.33125001] | [0.09402574 0.36445313 0.91700376 0.69960939] | 13C NMR | 100 MHz | CDCl3 | 142.47, 127.56, 126.74, 126.50, 103.79, 78.78, 76.62, 75.76, 33.41, 33.30, 32.30, 31.84, 28.16, 25.63, 25.55, 24.20, 23.97, 23.92, 7.23 | null | [(142.47, None, None), (127.56, None, None), (126.74, None, None), (126.5, None, None), (103.79, None, None), (78.78, None, None), (76.62, None, None), (75.76, None, None), (33.41, None, None), (33.3, None, None), (32.3, None, None), (31.84, None, None), (28.16, None, None), (25.63, None, None), (25.55, None, None), (2... | 22 | 12 | 19 |
10.1002_anie.202016286 | c1ccc([C@](C=C=C)(C(OC2CCCCC2)OC2CCCCC2)O)cc1 | 32 | 32 | [0.64402577 0.74375006 0.72490812 0.79375003] | [0.09453125 0.82031258 0.90284928 0.88906252] | 1H NMR | 400 MHz | CDCl3 | 7.59-7.57 (m, 2H), 7.33-7.30 (m, 2H), 7.25-7.23 (m, 1H), 5.93 (t, J = 6.8 Hz, 1H), 4.91 (qd, J = 10.8 Hz, J = 6.8 Hz, 2H), 4.66 (s, 1H), 3.45-3.32 (m, 2H), 2.99 (s, 1H), 1.88-1.81 (m, 2H), 1.72-1.67 (m, 5H), 1.54-1.06 (m, 13H) | null | [('m', [], '2H', 7.59, 7.57), ('m', [], '2H', 7.33, 7.3), ('m', [], '1H', 7.25, 7.23), ('t', ['6.8Hz'], '1H', 5.93, 5.93), ('qd', "['10.8Hz', '6.8Hz']", '2H', 4.91, 4.91), ('s', [], '1H', 4.66, 4.66), ('m', [], '2H', 3.45, 3.32), ('s', [], '1H', 2.99, 2.99), ('m', [], '2H', 1.88, 1.81), ('m', [], '5H', 1.72, 1.67), ('m... | 32 | 11 | 32 |
10.1002_anie.202016286 | c1ccc([C@](C=C=C)(C(OC2CCCCC2)OC2CCCCC2)O)cc1 | 32 | 32 | [0.64402577 0.74375006 0.72490812 0.79375003] | [0.09453125 0.82031258 0.90284928 0.88906252] | 13C NMR | 100 MHz | CDCl3 | 207.26, 142.37, 127.61, 127.17, 126.92, 103.43, 95.31, 78.87, 76.37, 75.79, 33.29, 32.55, 31.54, 25.59, 24.31, 24.13, 24.05, 23.71 | null | [(207.26, None, None), (142.37, None, None), (127.61, None, None), (127.17, None, None), (126.92, None, None), (103.43, None, None), (95.31, None, None), (78.87, None, None), (76.37, None, None), (75.79, None, None), (33.29, None, None), (32.55, None, None), (31.54, None, None), (25.59, None, None), (24.31, None, None)... | 23 | 13 | 18 |
10.1002_anie.202016286 | C1CCC(OC([C@](OC(C=C)=O)(C#C)c2ccccc2)OC2CCCCC2)CC1 | 33 | 33 | [0.63897062 0.38203126 0.75018385 0.42500001] | [0.09402574 0.46250002 0.90284928 0.87265631] | 1H NMR | 400 MHz | CDCl3 | 7.59-7.57 (m, 2H), 7.33-7.24 (m, 3H), 6.41 (dd, J = 17.6 Hz, J = 1.6 Hz, 1H), 6.15 (dd, J = 17.2 Hz, J = 10.4 Hz, 1H), 5.85 (dd, J = 10.4 Hz, J = 1.6 Hz, 1H), 4.95 (s, 1H), 3.72-3.66 (m, 1H), 3.43-3.38 (m, 1H), 2.78 (s, 1H), 1.98-1.95 (m, 1H), 1.86-1.62 (m, 6H), 1.46-1.06 (m, 13H) | null | [('m', [], '2H', 7.59, 7.57), ('m', [], '3H', 7.33, 7.24), ('dd', "['17.6Hz', '1.6Hz']", '1H', 6.41, 6.41), ('dd', "['17.2Hz', '10.4Hz']", '1H', 6.15, 6.15), ('dd', "['10.4Hz', '1.6Hz']", '1H', 5.85, 5.85), ('s', [], '1H', 4.95, 4.95), ('m', [], '1H', 3.72, 3.66), ('m', [], '1H', 3.43, 3.38), ('s', [], '1H', 2.78, 2.78... | 32 | 11 | 32 |
10.1002_anie.202016286 | C1CCC(OC([C@](OC(C=C)=O)(C#C)c2ccccc2)OC2CCCCC2)CC1 | 33 | 33 | [0.63897062 0.38203126 0.75018385 0.42500001] | [0.09402574 0.46250002 0.90284928 0.87265631] | 13C NMR | 100 MHz | CDCl3 | 163.38, 137.25, 131.25, 128.70, 127.94, 127.61, 126.93, 101.52, 80.99, 80.14, 76.79, 76.47, 75.83, 33.11, 32.94, 32.14, 31.25, 25.65, 25.56, 24.16, 23.78, 23.52 | null | [(163.38, None, None), (137.25, None, None), (131.25, None, None), (128.7, None, None), (127.94, None, None), (127.61, None, None), (126.93, None, None), (101.52, None, None), (80.99, None, None), (80.14, None, None), (76.79, None, None), (76.47, None, None), (75.83, None, None), (33.11, None, None), (32.94, None, None... | 25 | 15 | 22 |
10.1002_anie.202016286 | C#C[C@@](C1C=CC=CC=1)(O)C=O | 34 | 34 | [0.6278493 0.0932129 0.69457724 0.14199219] | [0.09301471 0.17177736 0.90284928 0.42578129] | 1H NMR | 400 MHz | CDCl3 | 9.33 (s, 1H), 7.62-7.59 (m, 2H), 7.46-7.40 (m, 3H), 4.30 (s, 1H), 2.90 (s, 1H) | null | [('s', [], '1H', 9.33, 9.33), ('m', [], '2H', 7.62, 7.59), ('m', [], '3H', 7.46, 7.4), ('s', [], '1H', 4.3, 4.3), ('s', [], '1H', 2.9, 2.9)] | 8 | 6 | 8 |
10.1002_anie.202016286 | C#C[C@@](C1C=CC=CC=1)(O)C=O | 34 | 34 | [0.6278493 0.0932129 0.69457724 0.14199219] | [0.09301471 0.17177736 0.90284928 0.42578129] | 13C NMR | 100 MHz | CDCl3 | 191.79, 134.97, 129.35, 129.04, 126.62, 79.37, 78.54 | null | [(191.79, None, None), (134.97, None, None), (129.35, None, None), (129.04, None, None), (126.62, None, None), (79.37, None, None), (78.54, None, None)] | 10 | 8 | 7 |
10.1002_anie.202016286 | COc1ccc(CNC[C@@](c2ccccc2)(C#C)O)cc1 | 34 | 34 | [0.59802391 0.4605469 0.70114894 0.50820314] | [0.09352023 0.54531252 0.90284928 0.85234378] | 13C NMR | 100 MHz | CDCl3 | 158.85, 142.05, 131.78, 129.29, 128.28, 127.90, 125.44, 113.94, 86.10, 73.22, 71.11, 61.18, 55.30, 53.01 | null | [(158.85, None, None), (142.05, None, None), (131.78, None, None), (129.29, None, None), (128.28, None, None), (127.9, None, None), (125.44, None, None), (113.94, None, None), (86.1, None, None), (73.22, None, None), (71.11, None, None), (61.18, None, None), (55.3, None, None), (53.01, None, None)] | 18 | 14 | 14 |
10.1002_anie.202016286 | c1([C@](O)(C#C)CO)ccccc1 | 35 | 35 | [0.62582727 0.09213868 0.70670962 0.13945314] | [0.09301471 0.17187502 0.90284928 0.47890627] | 13C NMR | 100 MHz | CDCl3 | 140.02, 128.44, 125.78, 84.36, 74.82, 73.64, 72.00 | null | [(140.02, None, None), (128.44, None, None), (125.78, None, None), (84.36, None, None), (74.82, None, None), (73.64, None, None), (72.0, None, None)] | 10 | 8 | 7 |
10.1002_anie.202016286 | CCOC(=O)C=C[C@@](c1ccccc1)(C#C)O | 35 | 35 | [0.58285847 0.4992188 0.69002762 0.5460938 ] | [0.09352023 0.57890628 0.90284928 0.88515627] | 1H NMR | 400 MHz | CDCl3 | 7.64-7.61 (m, 2H), 7.41-7.31 (m, 3H), 6.98 (d, J = 15.2 Hz, 1H), 6.33 (d, J = 15.6 Hz, 1H), 4.19 (q, J = 7.2 Hz, 2H), 2.85 (s, 1H), 1.28 (t, J = 6.8 Hz, 3H) | null | [('m', [], '2H', 7.64, 7.61), ('m', [], '3H', 7.41, 7.31), ('d', ['15.2Hz'], '1H', 6.98, 6.98), ('d', ['15.6Hz'], '1H', 6.33, 6.33), ('q', ['7.2Hz'], '2H', 4.19, 4.19), ('s', [], '1H', 2.85, 2.85), ('t', ['6.8Hz'], '3H', 1.28, 1.28)] | 14 | 9 | 13 |
10.1002_anie.202016286 | CCOC(=O)C=C[C@@](c1ccccc1)(C#C)O | 35 | 35 | [0.58285847 0.4992188 0.69002762 0.5460938 ] | [0.09352023 0.57890628 0.90284928 0.88515627] | 13C NMR | 100 MHz | CDCl3 | 166.35, 148.56, 141.04, 128.66, 128.60, 125.78, 119.99, 83.28, 76.40, 71.84, 60.80, 14.20 | null | [(166.35, None, None), (148.56, None, None), (141.04, None, None), (128.66, None, None), (128.6, None, None), (125.78, None, None), (119.99, None, None), (83.28, None, None), (76.4, None, None), (71.84, None, None), (60.8, None, None), (14.2, None, None)] | 14 | 12 | 12 |
10.1002_anie.202016286 | O[C@@]1(C#CBr)c2ccccc2CCC1(F)F | 36 | 36 | [0.60762872 0.1265625 0.6925552 0.19609376] | [0.09301471 0.23046877 0.90284928 0.56250004] | 1H NMR | 400 MHz | CDCl3 | 7.79-7.77 (m, 1H), 7.33-7.29 (m, 2H), 7.16-7.14 (m, 1H), 3.12-3.01 (m, 2H), 2.93 (s, 1H), 2.57-2.37 (m, 2H) | null | [('m', [], '1H', 7.79, 7.77), ('m', [], '2H', 7.33, 7.29), ('m', [], '1H', 7.16, 7.14), ('m', [], '2H', 3.12, 3.01), ('s', [], '1H', 2.93, 2.93), ('m', [], '2H', 2.57, 2.37)] | 9 | 7 | 9 |
10.1002_anie.202016286 | O[C@@]1(C#CBr)c2ccccc2CCC1(F)F | 36 | 36 | [0.60762872 0.1265625 0.6925552 0.19609376] | [0.09301471 0.23046877 0.90284928 0.56250004] | 13C NMR | 100 MHz | CDCl3 | 135.44, 133.39, 129.31, 128.68, 128.58, 127.19, 121.02 (t, JC-F = 198 Hz, 1C), 71.47 (t, JC-F = 22 Hz, 1C), 48.86, 26.80 (t, JC-F = 22 Hz, 1C), 26.20 | null | [(135.44, None, None), (133.39, None, None), (129.31, None, None), (128.68, None, None), (128.58, None, None), (127.19, None, None), (121.02, 't', 198.0), (71.47, 't', 22.0), (48.86, None, None), (26.8, 't', 22.0), (26.2, None, None)] | 12 | 12 | 11 |
10.1002_anie.202016286 | O[C@@]1(C#CBr)c2ccccc2CCC1(F)F | 36 | 36 | [0.60762872 0.1265625 0.6925552 0.19609376] | [0.09301471 0.23046877 0.90284928 0.56250004] | 19F NMR | 376 MHz | CDCl3 | -110.02 (d, J = 241 Hz, 1F),-113.14 (d, J = 241 Hz, 1F) | null | [(-110.02, 'd', 241.0), (-113.14, 'd', 241.0)] | 2 | 1 | 2 |
10.1002_anie.200906866 | FC1S(=O)(=O)c2ccccc2S1(=O)=O | 0 | 0 | [0.43480595 0.4609375 0.5642219 0.56562497] | [0.14223915 0.58046874 0.85698597 0.77578124] | 1H NMR | 200 MHz | CDCl3 | 5.90 (d, J = 51.4 Hz, 1H), 7.95-8.08 (m, 4H) | null | [('d', ['51.4Hz'], '1H', 5.9, 5.9), ('m', [], '4H', 8.08, 7.95)] | 5 | 3 | 5 |
10.1002_anie.200906866 | FC1S(=O)(=O)c2ccccc2S1(=O)=O | 0 | 0 | [0.43480595 0.4609375 0.5642219 0.56562497] | [0.14223915 0.58046874 0.85698597 0.77578124] | 13C NMR | 150.9 MHz | CD3COCD3 | 98.3 (d, J = 267.1 Hz), 124.6, 137.2, 137.9 | null | [(98.3, 'd', 267.1), (124.6, None, None), (137.2, None, None), (137.9, None, None)] | 7 | 4 | 4 |
10.1002_anie.200906866 | FC1S(=O)(=O)c2ccccc2S1(=O)=O | 0 | 0 | [0.43480595 0.4609375 0.5642219 0.56562497] | [0.14223915 0.58046874 0.85698597 0.77578124] | 19F NMR | 188 MHz | CDCl3 | -164.9 (d, J = 51.7 Hz, 1F) | null | [(-164.9, 'd', 51.7)] | 1 | 1 | 1 |
10.1002_anie.200906866 | OC(c1ccccc1)C1(F)S(=O)(=O)c2ccccc2S1(=O)=O | 1 | 1 | [0.39987933 0.23007813 0.59540041 0.30507814] | [0.13973684 0.31601565 0.85664758 0.43593751] | 1H NMR | 200 MHz | CD3COCD3 | 6.04 (d, J = 27.4 Hz, 1H), 6.29 (brs, 1H), 7.41-7.47 (m, 3H), 7.64-7.71 (m, 2H), 8.13-8.23 (m,3H), 8.23-8.32 (m, 1H) | null | [('d', ['27.4Hz'], '1H', 6.04, 6.04), ('brs', [], '1H', 6.29, 6.29), ('m', [], '3H', 7.47, 7.41), ('m', [], '2H', 7.71, 7.64), ('m', [], '3H', 8.23, 8.13), ('m', [], '1H', 8.32, 8.23)] | 11 | 7 | 11 |
10.1002_anie.200906866 | OC(c1ccccc1)C1(F)S(=O)(=O)c2ccccc2S1(=O)=O | 1 | 1 | [0.39987933 0.23007813 0.59540041 0.30507814] | [0.13973684 0.31601565 0.85664758 0.43593751] | 13C NMR | 150.9 MHz | CD3COCD3 | 70.2 (d, J = 16.6 Hz), 106.6 (d, J = 276.1 Hz), 124.2, 124.5, 129.2, 129.6 (d, J = 1.5 Hz), 130.4, 135.8, 135.9, 137.0, 137.3, 137.5 | null | [(70.2, 'd', 16.6), (106.6, 'd', 276.1), (124.2, None, None), (124.5, None, None), (129.2, None, None), (129.6, 'd', 1.5), (130.4, None, None), (135.8, None, None), (135.9, None, None), (137.0, None, None), (137.3, None, None), (137.5, None, None)] | 14 | 9 | 12 |
10.1002_anie.200906866 | OC(c1ccccc1)C1(F)S(=O)(=O)c2ccccc2S1(=O)=O | 1 | 1 | [0.39987933 0.23007813 0.59540041 0.30507814] | [0.13973684 0.31601565 0.85664758 0.43593751] | 19F NMR | 188 MHz | CD3COCD3 | -163.3 (d, J = 26.1 Hz, 1F) | null | [(-163.3, 'd', 26.1)] | 1 | 1 | 1 |
10.1002_anie.200906866 | Cc1ccc(C(O)C2(F)S(=O)(=O)c3ccccc3S2(=O)=O)cc1 | 1 | 1 | [0.3794435 0.59296879 0.6169409 0.66796882] | [0.14028915 0.67890629 0.85167668 0.77734382] | 1H NMR | 200 MHz | CD3COCD3 | 2.36 (s,3H), 5.99 (d, J = 27.2 Hz, 1H), 6.19 (brs, 1H), 7.25 (d, J = 8.2 Hz, 2H), 7.55 (d, J = 8.0 Hz, 2H), 8.14-8.31 (m, 4H) | null | [('s', [], '3H', 2.36, 2.36), ('d', ['27.2Hz'], '1H', 5.99, 5.99), ('brs', [], '1H', 6.19, 6.19), ('d', ['8.2Hz'], '2H', 7.25, 7.25), ('d', ['8.0Hz'], '2H', 7.55, 7.55), ('m', [], '4H', 8.31, 8.14)] | 13 | 7 | 13 |
10.1002_anie.200906866 | Cc1ccc(C(O)C2(F)S(=O)(=O)c3ccccc3S2(=O)=O)cc1 | 1 | 1 | [0.3794435 0.59296879 0.6169409 0.66796882] | [0.14028915 0.67890629 0.85167668 0.77734382] | 13C NMR | 150.9 MHz | CD3COCD3 | 21.2, 70.0 (d, J = 18.1 Hz), 106.6 (d, J = 276.1 Hz), 124.2, 124.4, 129.5, 129.8, 132.9, 135.9, 137.0, 137.3, 137.5, 140.2 | null | [(21.2, None, None), (70.0, 'd', 18.1), (106.6, 'd', 276.1), (124.2, None, None), (124.4, None, None), (129.5, None, None), (129.8, None, None), (132.9, None, None), (135.9, None, None), (137.0, None, None), (137.3, None, None), (137.5, None, None), (140.2, None, None)] | 15 | 10 | 13 |
10.1002_anie.200906866 | Cc1ccc(C(O)C2(F)S(=O)(=O)c3ccccc3S2(=O)=O)cc1 | 1 | 1 | [0.3794435 0.59296879 0.6169409 0.66796882] | [0.14028915 0.67890629 0.85167668 0.77734382] | 19F NMR | 188 MHz | CD3COCD3 | -163.5 (d, J = 26.3 Hz, 1F) | null | [(-163.5, 'd', 26.3)] | 1 | 1 | 1 |
10.1002_anie.200906866 | O=[N+]([O-])c1ccc(C(O)C2(F)S(=O)(=O)c3ccccc3S2(=O)=O)cc1 | 2 | 2 | [0.37447262 0.59296879 0.62301638 0.66875003] | [0.13973684 0.67890629 0.83179316 0.77734382] | 1H NMR | 200 MHz | CD3COCD3 | 6.23 (d, J = 25.8 Hz, 1H), 6.71 (brs, 1H), 7.97 (d, J = 8.6 Hz, 2H), 8.20-8.26 (m, 4H), 8.35 (d, J = 8.8 Hz, 2H) | null | [('d', ['25.8Hz'], '1H', 6.23, 6.23), ('brs', [], '1H', 6.71, 6.71), ('d', ['8.6Hz'], '2H', 7.97, 7.97), ('m', [], '4H', 8.26, 8.2), ('d', ['8.8Hz'], '2H', 8.35, 8.35)] | 10 | 6 | 10 |
10.1002_anie.200906866 | O=[N+]([O-])c1ccc(C(O)C2(F)S(=O)(=O)c3ccccc3S2(=O)=O)cc1 | 2 | 2 | [0.37447262 0.59296879 0.62301638 0.66875003] | [0.13973684 0.67890629 0.83179316 0.77734382] | 13C NMR | 150.9 MHz | CD3COCD3 | 69.4 (d, J = 15.1 Hz), 106.2 (d, J = 276.1 Hz), 124.3, 124.4 124.7, 131.0, 135.6, 137.0, 137.6, 137.8, 142.9, 149.7 | null | [(69.4, 'd', 15.1), (124.4, None, None), (106.2, 'd', 276.1), (124.3, None, None), (124.7, None, None), (131.0, None, None), (135.6, None, None), (137.0, None, None), (137.6, None, None), (137.8, None, None), (142.9, None, None), (149.7, None, None)] | 14 | 9 | 12 |
10.1002_anie.200906866 | O=[N+]([O-])c1ccc(C(O)C2(F)S(=O)(=O)c3ccccc3S2(=O)=O)cc1 | 2 | 2 | [0.37447262 0.59296879 0.62301638 0.66875003] | [0.13973684 0.67890629 0.83179316 0.77734382] | 19F NMR | 188 MHz | CD3COCD3 | -163.0 (d, J = 25.0 Hz, 1F) | null | [(-163.0, 'd', 25.0)] | 1 | 1 | 1 |
10.1002_anie.200906866 | Cc1cccc(C(O)C2(F)S(=O)(=O)c3ccccc3S2(=O)=O)c1 | 3 | 3 | [0.37833887 0.12285157 0.6169409 0.19746094] | [0.13918451 0.20878907 0.85112439 0.30722658] | 1H NMR | 200 MHz | CD3COCD3 | 2.38 (s, 3H), 5.99 (d, J = 27.2 Hz, 1H), 6.24 (brs, 1H), 7.23-7.36 (m, 2H), 7.44-7.48 (m, 2H), 8.14-8.31 (m, 4H) | null | [('s', [], '3H', 2.38, 2.38), ('d', ['27.2Hz'], '1H', 5.99, 5.99), ('brs', [], '1H', 6.24, 6.24), ('m', [], '2H', 7.36, 7.23), ('m', [], '2H', 7.48, 7.44), ('m', [], '4H', 8.31, 8.14)] | 13 | 9 | 13 |
10.1002_anie.200906866 | Cc1cccc(C(O)C2(F)S(=O)(=O)c3ccccc3S2(=O)=O)c1 | 3 | 3 | [0.37833887 0.12285157 0.6169409 0.19746094] | [0.13918451 0.20878907 0.85112439 0.30722658] | 13C NMR | 150.9 MHz | CD3COCD3 | 21.5 (d, J = 1.5 Hz), 70.3 (d, J = 16.6 Hz), 106.7 (d, J = 276.1 Hz), 124.3, 124.5, 126.7, 129.2, 130.2, 131.1, 135.9, 136.1, 137.1, 137.3, 137.6, 138.8 | null | [(21.5, 'd', 1.5), (70.3, 'd', 16.6), (106.7, 'd', 276.1), (124.3, None, None), (124.5, None, None), (126.7, None, None), (129.2, None, None), (130.2, None, None), (131.1, None, None), (135.9, None, None), (136.1, None, None), (137.1, None, None), (137.3, None, None), (137.6, None, None), (138.8, None, None)] | 15 | 12 | 15 |
10.1002_anie.200906866 | Cc1cccc(C(O)C2(F)S(=O)(=O)c3ccccc3S2(=O)=O)c1 | 3 | 3 | [0.37833887 0.12285157 0.6169409 0.19746094] | [0.13918451 0.20878907 0.85112439 0.30722658] | 19F NMR | 188 MHz | CD3COCD3 | -163.2 (d, J = 26.3 Hz, 1F) | null | [(-163.2, 'd', 26.3)] | 1 | 1 | 1 |
10.1002_anie.200906866 | O=S1(=O)c2ccccc2S(=O)(=O)C1(F)C(O)/C=C/c1ccccc1 | 3 | 3 | [0.37502496 0.59375004 0.61915016 0.66718754] | [0.13973684 0.67890629 0.84118263 0.79921876] | 1H NMR | 200 MHz | CD3COCD3 | 5.64 (dd, J = 7.6, 25.0 Hz, 1H), 6.05 (brs, 1H), 6.47 (dd, J = 7.6, 15.8 Hz, 1H), 7.07 (d, J = 15.8 Hz, 1H), 7.28-7.44 (m, 3H), 7.51-7.57 (m, 2H), 8.15-8.31 (m, 4H) | null | [('dd', ['7.6Hz', '25.0Hz'], '1H', 5.64, 5.64), ('brs', [], '1H', 6.05, 6.05), ('dd', ['7.6Hz', '15.8Hz'], '1H', 6.47, 6.47), ('d', ['15.8Hz'], '1H', 7.07, 7.07), ('m', [], '3H', 7.44, 7.28), ('m', [], '2H', 7.57, 7.51), ('m', [], '4H', 8.31, 8.15)] | 13 | 9 | 13 |
10.1002_anie.200906866 | O=S1(=O)c2ccccc2S(=O)(=O)C1(F)C(O)/C=C/c1ccccc1 | 3 | 3 | [0.37502496 0.59375004 0.61915016 0.66718754] | [0.13973684 0.67890629 0.84118263 0.79921876] | 13C NMR | 150.9 MHz | CD3COCD3 | 69.8 (d, J = 16.6 Hz), 106.1 (d, J = 273.1 Hz), 121.8 (d, J = 3.0 Hz), 124.3, 124.4, 127.8, 129.5, 129.6, 135.9, 136.7, 137.2, 137.3, 137.4, 137.5 | null | [(69.8, 'd', 16.6), (106.1, 'd', 273.1), (121.8, 'd', 3.0), (124.3, None, None), (124.4, None, None), (127.8, None, None), (129.5, None, None), (129.6, None, None), (135.9, None, None), (136.7, None, None), (137.2, None, None), (137.3, None, None), (137.4, None, None), (137.5, None, None)] | 16 | 11 | 14 |
10.1002_anie.200906866 | O=S1(=O)c2ccccc2S(=O)(=O)C1(F)C(O)/C=C/c1ccccc1 | 3 | 3 | [0.37502496 0.59375004 0.61915016 0.66718754] | [0.13973684 0.67890629 0.84118263 0.79921876] | 19F NMR | 188 MHz | CD3COCD3 | -163.8 (d, J = 25.0 Hz, 1F) | null | [(-163.8, 'd', 25.0)] | 1 | 1 | 1 |
10.1002_anie.200906866 | CCCCCCCC(O)C1(F)S(=O)(=O)c2ccccc2S1(=O)=O | 4 | 4 | [0.35017058 0.61523438 0.6428999 0.6894532 ] | [0.13918451 0.70000003 0.85057205 0.82031257] | 13C NMR | 150.9 MHz | CDCl3 | 14.2, 22.7, 25.1, 29.0, 29.1, 30.9 (d, J = 1.5 Hz), 31.8, 68.6 (d, J = 18.1 Hz), 105.7 (d, J = 274.6 Hz), 123.5, 123.7, 135.4, 135.8, 136.0, 136.4 | null | [(14.2, None, None), (22.7, None, None), (25.1, None, None), (29.0, None, None), (29.1, None, None), (30.9, 'd', 1.5), (31.8, None, None), (68.6, 'd', 18.1), (105.7, 'd', 274.6), (123.5, None, None), (123.7, None, None), (135.4, None, None), (135.8, None, None), (136.0, None, None), (136.4, None, None)] | 15 | 12 | 15 |
10.1002_anie.200906866 | CCCCCCCC(O)C1(F)S(=O)(=O)c2ccccc2S1(=O)=O | 4 | 4 | [0.35017058 0.61523438 0.6428999 0.6894532 ] | [0.13918451 0.70000003 0.85057205 0.82031257] | 19F NMR | 188 MHz | CDCl3 | -164.6 (d, J = 23.5 Hz, 1F) | null | [(-164.6, 'd', 23.5)] | 1 | 1 | 1 |
10.1002_anie.200906866 | OC(/C=C/c1ccccc1)CF | 5 | 5 | [0.40098396 0.53359376 0.59263881 0.60000001] | [0.13973684 0.61367189 0.85278131 0.7136719 ] | 1H NMR | 200 MHz | CDCl3 | 2.56 (brs, 1H), 4.35 (ddd, J = 7.2, 9.6, 47.4 Hz, 1H), 4.48 (ddd, J = 3.4, 9.4, 47.0 Hz, 1H), 4.53-4.68 (m, 1H), 6.13 (dd, J = 6.0, 16.0 Hz, 1H), 6.71 (d, J = 16.2 Hz, 1H), 7.12-7.38 (m, 5H) | null | [('brs', [], '1H', 2.56, 2.56), ('ddd', ['7.2Hz', '9.6Hz', '47.4Hz'], '1H', 4.35, 4.35), ('ddd', ['3.4Hz', '9.4Hz', '47.0Hz'], '1H', 4.48, 4.48), ('m', [], '1H', 4.68, 4.53), ('dd', ['6.0Hz', '16.0Hz'], '1H', 6.13, 6.13), ('d', ['16.2Hz'], '1H', 6.71, 6.71), ('m', [], '5H', 7.38, 7.12)] | 11 | 8 | 11 |
10.1002_anie.200906866 | OC(/C=C/c1ccccc1)CF | 5 | 5 | [0.40098396 0.53359376 0.59263881 0.60000001] | [0.13973684 0.61367189 0.85278131 0.7136719 ] | 13C NMR | 150.9 MHz | CDCl3 | 71.6 (d, J = 19.6 Hz), 86.2 (d, J = 172.0 Hz), 125.5 (d, J = 9.1 Hz), 126.7, 128.2, 128.8, 133 | null | [(71.6, 'd', 19.6), (86.2, 'd', 172.0), (125.5, 'd', 9.1), (126.7, None, None), (128.2, None, None), (128.8, None, None), (133.0, None, None)] | 10 | 8 | 7 |
10.1002_anie.200906866 | OC(/C=C/c1ccccc1)CF | 5 | 5 | [0.40098396 0.53359376 0.59263881 0.60000001] | [0.13973684 0.61367189 0.85278131 0.7136719 ] | 19F NMR | 188 MHz | CDCl3 | -224.4 (dt, J = 16.0, 50.0 Hz, 1F) | null | [([-224.4, -224.4], 'dt', ['16.0Hz', '50.0Hz'])] | 1 | 1 | 1 |
10.1002_anie.200906866 | OC(CF)c1ccc2ccccc2c1 | 5 | 5 | [0.40098396 0.76796876 0.59263881 0.83515629] | [0.13918451 0.85000001 0.85388599 0.88437506] | 1H NMR | 200 MHz | CDCl3 | 2.60 (brs, 1H), 4.49 (ddd, J = 8.0, 9.6, 48.4 Hz, 1H), 4.59 (ddd, J = 3.4, 9.6, 46.8 Hz, 1H), 5.17 (ddd, J = 3.2, 8.0, 13.8 Hz, 1H), 7.43-7.52 (m, 3H), 7.78-7.86 (m, 4H) | null | [('brs', [], '1H', 2.6, 2.6), ('ddd', ['8.0Hz', '9.6Hz', '48.4Hz'], '1H', 4.49, 4.49), ('ddd', ['3.4Hz', '9.6Hz', '46.8Hz'], '1H', 4.59, 4.59), ('ddd', ['3.2Hz', '8.0Hz', '13.8Hz'], '1H', 5.17, 5.17), ('m', [], '3H', 7.52, 7.43), ('m', [], '4H', 7.86, 7.78)] | 11 | 10 | 11 |
10.1002_anie.200906866 | OC(CF)c1ccc2ccccc2c1 | 5 | 5 | [0.40098396 0.76796876 0.59263881 0.83515629] | [0.13918451 0.85000001 0.85388599 0.88437506] | 13C NMR | 150.9 MHz | CDCl3 | 73.3 (d, J = 19.6 Hz), 87.3 (d, J = 175.0 Hz), 124.1, 125.7, 126.4, 126.5, 127.9, 128.2, 128.6, 133.4 (d, J = 10.6 Hz), 135.6, 135.7 | null | [(73.3, 'd', 19.6), (87.3, 'd', 175.0), (124.1, None, None), (125.7, None, None), (126.4, None, None), (126.5, None, None), (127.9, None, None), (128.2, None, None), (128.6, None, None), (133.4, 'd', 10.6), (135.6, None, None), (135.7, None, None)] | 12 | 12 | 12 |
10.1002_anie.200906866 | OC(CF)c1ccc2ccccc2c1 | 5 | 5 | [0.40098396 0.76796876 0.59263881 0.83515629] | [0.13918451 0.85000001 0.85388599 0.88437506] | 19F NMR | 188 MHz | CDCl3 | -219.6 (dt, J = 13.7, 47.0 Hz, 1F) | null | [([-219.6, -219.6], 'dt', ['13.7Hz', '47.0Hz'])] | 1 | 1 | 1 |
10.1002_anie.200906866 | OC(CF)C1CCCCC1 | 6 | 6 | [0.42528602 0.25527345 0.56778444 0.32246094] | [0.13973684 0.33515626 0.85443828 0.43554691] | 1H NMR | 200 MHz | CDCl3 | 0.98-1.29 (m, 5H), 1.41-1.57 (m, 1H), 1.63-1.80 (m, 6H), 3.61 (dtd, J = 3.0, 6.4, 19.6 Hz, 1H), 4.39 (dddd, J = 0.6, 6.6, 9.6, 48.0 Hz, 1H), 4.51 (dddd, J = 0.6, 3.0, 9.6, 46.8 Hz, 1H) | null | [('m', [], '5H', 1.29, 0.98), ('m', [], '1H', 1.57, 1.41), ('m', [], '6H', 1.8, 1.63), ('dtd', ['3.0Hz', '6.4Hz', '19.6Hz'], '1H', 3.61, 3.61), ('dddd', ['0.6Hz', '6.6Hz', '9.6Hz', '48.0Hz'], '1H', 4.39, 4.39), ('dddd', ['0.6Hz', '3.0Hz', '9.6Hz', '46.8Hz'], '1H', 4.51, 4.51)] | 15 | 7 | 15 |
10.1002_anie.200906866 | OC(CF)C1CCCCC1 | 6 | 6 | [0.42528602 0.25527345 0.56778444 0.32246094] | [0.13973684 0.33515626 0.85443828 0.43554691] | 13C NMR | 150.9 MHz | CDCl3 | 26.1, 26.2, 26.4, 28.5, 29.1, 40.0 (d, J = 6.0 Hz), 74.8 (d, J = 18.1 Hz), 86.0 (d, J = 166.0 Hz) | null | [(26.1, None, None), (26.2, None, None), (26.4, None, None), (28.5, None, None), (29.1, None, None), (40.0, 'd', 6.0), (74.8, 'd', 18.1), (86.0, 'd', 166.0)] | 8 | 6 | 8 |
10.1002_anie.200906866 | OC(CF)C1CCCCC1 | 6 | 6 | [0.42528602 0.25527345 0.56778444 0.32246094] | [0.13973684 0.33515626 0.85443828 0.43554691] | 19F NMR | 188 MHz | CDCl3 | -229.8 (dt, J = 19.6, 47.0 Hz, 1F) | null | [([-229.8, -229.8], 'dt', ['19.6Hz', '47.0Hz'])] | 1 | 1 | 1 |
10.1002_anie.200906866 | O=CCC(C1(S(=O)(=O)C2C(=CC=CC=2)S1(=O)=O)F)C1C=CC=CC=1 | 6 | 6 | [0.42086746 0.48437504 0.57717391 0.60625003] | [0.14028915 0.61484381 0.85388599 0.73515628] | 13C NMR | 150.9 MHz | CDCl3 | 37.2 (d, J = 16.6 Hz), 43.2, 107.1 (d, J = 273.3 Hz), 123.8, 129.0, 129.4, 130.4, 135.0, 135.7, 136.0, 136.2, 196.5 (d, J = 4.5 Hz) | null | [(37.2, 'd', 16.6), (43.2, None, None), (107.1, 'd', 273.3), (123.8, None, None), (129.0, None, None), (129.4, None, None), (130.4, None, None), (135.0, None, None), (135.7, None, None), (136.0, None, None), (136.2, None, None), (196.5, 'd', 4.5)] | 16 | 11 | 12 |
10.1002_anie.200906866 | O=CCC(C1(S(=O)(=O)C2C(=CC=CC=2)S1(=O)=O)F)C1C=CC=CC=1 | 6 | 6 | [0.42086746 0.48437504 0.57717391 0.60625003] | [0.14028915 0.61484381 0.85388599 0.73515628] | 19F NMR | 188 MHz | CDCl3 | -155.0 (d, J = 34.4 Hz, 1F) | null | [(-155.0, 'd', 34.4)] | 1 | 1 | 1 |
10.1002_anie.202002739 | Brc1cc(Br)cc(C#Cc2ccncc2)c1 | 2 | 2 | [0.45900736 0.33085941 0.53786768 0.43515627] | [0.11424633 0.4679688 0.8826287 0.82578131] | 1H NMR | 500 MHz | CDCl3 | 7.36 (d, 3J = 5.8 Hz, 2H, b-H), 7.62 (d, 4J = 1.8 Hz, 2H, c-H), 7.68 (t, 4J = 1.8 Hz, 1H, d-H), 8.62 (d, 3J = 5.8 Hz, 2H, a-H) | null | [('d', ['5.8Hz'], '2H', 7.36, 7.36), ('d', ['1.8Hz'], '2H', 7.62, 7.62), ('t', ['1.8Hz'], '1H', 7.68, 7.68), ('d', ['5.8Hz'], '2H', 8.62, 8.62)] | 7 | 4 | 7 |
10.1002_anie.202002739 | Brc1cc(Br)cc(C#Cc2ccncc2)c1 | 2 | 2 | [0.45900736 0.33085941 0.53786768 0.43515627] | [0.11424633 0.4679688 0.8826287 0.82578131] | 13C NMR | 100 MHz | CDCl3 | 89.6, 91.3, 123.6, 126.2, 126.3, 131.2, 134.0, 135.7, 150.7 | null | [(89.6, None, None), (91.3, None, None), (123.6, None, None), (126.2, None, None), (126.3, None, None), (131.2, None, None), (134.0, None, None), (135.7, None, None), (150.7, None, None)] | 13 | 9 | 9 |
10.1021_jacs.4c05407 | O=S(=O)(C(F)(F)F)O.NC1Cc2ccccc21 | 15 | 15 | [0.10211007 0.55507814 0.26124712 0.59726565] | [0.08892344 0.54765628 0.90469937 0.89687501] | 1H NMR | 400 MHz | CD3OD | 7.39 (t, J = 7.2 Hz, 1H), 7.36-7.25 (m, 2H), 7.21 (d, J = 7.2 Hz, 1H), 4.91 (s, 3H, NH3), 4.78 (dd, J = 5.0 Hz, 2.1 Hz, 1H), 3.68 (dd, J = 14.6 Hz, 5.0 Hz, 1H), 3.22 (dd, J = 14.6 Hz, 2.1 Hz, 1H) | null | [('t', ['7.2Hz'], '1H', 7.39, 7.39), ('m', [], '2H', 7.36, 7.25), ('d', ['7.2Hz'], '1H', 7.21, 7.21), ('s', [], '3H', 4.91, 4.91), ('dd', ['5.0Hz', '2.1Hz'], '1H', 4.78, 4.78), ('dd', ['14.6Hz', '5.0Hz'], '1H', 3.68, 3.68), ('dd', ['14.6Hz', '2.1Hz'], '1H', 3.22, 3.22)] | 10 | 8 | 10 |
10.1021_jacs.4c05407 | O=S(=O)(C(F)(F)F)O.NC1Cc2ccccc21 | 15 | 15 | [0.10211007 0.55507814 0.26124712 0.59726565] | [0.08892344 0.54765628 0.90469937 0.89687501] | 13C NMR | 100 MHz | CD3OD | 142.2, 140.7, 130.4, 127.8, 123.3, 122.6, 49.5, 36.0 | null | [(142.2, None, None), (140.7, None, None), (130.4, None, None), (127.8, None, None), (123.3, None, None), (122.6, None, None), (49.5, None, None), (36.0, None, None)] | 9 | 9 | 8 |
10.1021_jacs.4c05407 | O=S(=O)(C(F)(F)F)O.NC1Cc2ccccc21 | 15 | 15 | [0.10211007 0.55507814 0.26124712 0.59726565] | [0.08892344 0.54765628 0.90469937 0.89687501] | 19F NMR | 376 MHz | CD3OD | -80.09 | null | [(-80.09, None, None)] | 3 | 1 | 1 |
10.1021_jacs.4c05407 | O=S(=O)(C(F)(F)F)O.NC1CCCCCC1 | 29 | 29 | [0.10245527 0.1578125 0.20794829 0.21777346] | [0.22313707 0.14941407 0.90359469 0.2201172 ] | 1H NMR | 400 MHz | CD3CN | 6.38 (s, 3H, NH3), 3.39-3.27 (m, 1H), 2.04-1.95 (m, 2H), 1.78-1.66 (m, 2H), 1.66-1.35 (m, 8H) | null | [('s', [], '3H', 6.38, 6.38), ('m', [], '1H', 3.39, 3.27), ('m', [], '2H', 2.04, 1.95), ('m', [], '2H', 1.78, 1.66), ('m', [], '8H', 1.66, 1.35)] | 16 | 6 | 16 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.