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_jacs.4c01506 | C=C(F)C(=O)Nc1cccc(OC)c1 | 5 | 5 | [0.15078323 0.70390628 0.28278759 0.74609382] | [0.14802163 0.78750001 0.6484231 0.80312501] | 13C NMR | 101 MHz | CDCl3 | 160.22, 157.29 (d, J = 29.3 Hz), 156.15 (d, J = 271.7 Hz), 137.76, 129.84, 112.35, 111.19, 105.87, 99.97 (d, J = 15.0 Hz), 55.34 | null | [(160.22, None, None), (157.29, 'd', 29.3), (156.15, 'd', 271.7), (137.76, None, None), (129.84, None, None), (112.35, None, None), (111.19, None, None), (105.87, None, None), (99.97, 'd', 15.0), (55.34, None, None)] | 10 | 10 | 10 |
10.1021_jacs.4c01506 | CC(C)Oc1cc(NC(C(F)=C)=O)ccc1 | 6 | 6 | [0.15078323 0.23164063 0.27836902 0.2730469 ] | [0.14857395 0.31601565 0.64952773 0.3308594 ] | 1H NMR | 400 MHz | CDCl3 | 7.93 (s, 1H), 7.35 (t, J = 2.2 Hz, 1H), 7.22 (t, J = 8.2 Hz, 1H), 7.02 (dd, J = 8.0, 1.1 Hz, 1H), 6.70 (dd, J = 8.1, 2.1 Hz, 1H), 5.81 (dd, J = 47.9, 3.4 Hz, 1H), 5.24 (dd, J = 15.3, 3.4 Hz, 1H), 4.61-4.49 (m, 1H), 1.33 (d, J = 6.1 Hz, 6H) | null | [('s', [], '1H', 7.93, 7.93), ('t', ['2.2Hz'], '1H', 7.35, 7.35), ('t', ['8.2Hz'], '1H', 7.22, 7.22), ('dd', ['8.0Hz', '1.1Hz'], '1H', 7.02, 7.02), ('dd', ['8.1Hz', '2.1Hz'], '1H', 6.7, 6.7), ('dd', ['47.9Hz', '3.4Hz'], '1H', 5.81, 5.81), ('dd', ['15.3Hz', '3.4Hz'], '1H', 5.24, 5.24), ('m', [], '1H', 4.61, 4.49), ('d',... | 14 | 8 | 14 |
10.1021_jacs.4c01506 | CC(C)Oc1cc(NC(C(F)=C)=O)ccc1 | 6 | 6 | [0.15078323 0.23164063 0.27836902 0.2730469 ] | [0.14857395 0.31601565 0.64952773 0.3308594 ] | 19F NMR | 377 MHz | CDCl3 | -120.66--120.84 (m) | null | [([-120.66, -120.84], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)Oc1cc(NC(C(F)=C)=O)ccc1 | 6 | 6 | [0.15078323 0.23164063 0.27836902 0.2730469 ] | [0.14857395 0.31601565 0.64952773 0.3308594 ] | 13C NMR | 101 MHz | CDCl3 | 158.56, 157.24 (d, J = 29.5 Hz), 156.18 (d, J = 271.6 Hz), 137.71, 129.84, 113.07, 112.13, 107.71, 99.92 (d, J = 15.1 Hz), 70.09, 22.01 | null | [(158.56, None, None), (157.24, 'd', 29.5), (156.18, 'd', 271.6), (137.71, None, None), (129.84, None, None), (113.07, None, None), (112.13, None, None), (107.71, None, None), (99.92, 'd', 15.1), (70.09, None, None), (22.01, None, None)] | 12 | 11 | 11 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccc(C)c(C)c1 | 6 | 6 | [0.15050707 0.58984379 0.27560743 0.63671875] | [0.14788355 0.67734381 0.64731847 0.69296881] | 1H NMR | 400 MHz | CDCl3 | 7.89 (s, 1H), 7.38 (d, J = 2.0 Hz, 1H), 7.32 (dd, J = 8.1, 2.3 Hz, 1H), 7.10 (d, J = 8.1 Hz, 1H), 5.80 (dd, J = 47.9, 3.3 Hz, 1H), 5.22 (dd, J = 15.4, 3.3 Hz, 1H), 2.25 (s, 3H), 2.23 (s, 3H) | null | [('s', [], '1H', 7.89, 7.89), ('d', ['2.0Hz'], '1H', 7.38, 7.38), ('dd', ['8.1Hz', '2.3Hz'], '1H', 7.32, 7.32), ('d', ['8.1Hz'], '1H', 7.1, 7.1), ('dd', ['47.9Hz', '3.3Hz'], '1H', 5.8, 5.8), ('dd', ['15.4Hz', '3.3Hz'], '1H', 5.22, 5.22), ('s', [], '3H', 2.25, 2.25), ('s', [], '3H', 2.23, 2.23)] | 12 | 7 | 12 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccc(C)c(C)c1 | 6 | 6 | [0.15050707 0.58984379 0.27560743 0.63671875] | [0.14788355 0.67734381 0.64731847 0.69296881] | 19F NMR | 377 MHz | CDCl3 | -120.62--120.80 (m) | null | [([-120.62, -120.8], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccc(C)c(C)c1 | 6 | 6 | [0.15050707 0.58984379 0.27560743 0.63671875] | [0.14788355 0.67734381 0.64731847 0.69296881] | 13C NMR | 101 MHz | CDCl3 | 157.15 (d, J = 29.2 Hz), 156.37 (d, J = 271.7 Hz), 137.46, 134.25, 133.69, 130.12, 121.52, 117.73, 99.62 (d, J = 15.1 Hz), 19.89, 19.26 | null | [(157.15, 'd', 29.2), (156.37, 'd', 271.7), (137.46, None, None), (134.25, None, None), (133.69, None, None), (130.12, None, None), (121.52, None, None), (117.73, None, None), (99.62, 'd', 15.1), (19.89, None, None), (19.26, None, None)] | 11 | 11 | 11 |
10.1021_jacs.4c01506 | O(c1cc(OC)cc(NC(=O)C(=C)F)c1)C | 7 | 7 | [0.15078323 0.12128907 0.28140679 0.17988282] | [0.14802163 0.22382813 0.64676613 0.23867189] | 1H NMR | 400 MHz | CDCl3 | 7.95 (s, 1H), 6.83 (d, J = 2.2 Hz, 2H), 6.28 (t, J = 2.2 Hz, 1H), 5.80 (dd, J = 47.8, 3.4 Hz, 1H), 5.23 (dd, J = 15.3, 3.4 Hz, 1H), 3.77 (s, 6H) | null | [('s', [], '1H', 7.95, 7.95), ('d', ['2.2Hz'], '2H', 6.83, 6.83), ('t', ['2.2Hz'], '1H', 6.28, 6.28), ('dd', ['47.8Hz', '3.4Hz'], '1H', 5.8, 5.8), ('dd', ['15.3Hz', '3.4Hz'], '1H', 5.23, 5.23), ('s', [], '6H', 3.77, 3.77)] | 12 | 5 | 12 |
10.1021_jacs.4c01506 | O(c1cc(OC)cc(NC(=O)C(=C)F)c1)C | 7 | 7 | [0.15078323 0.12128907 0.28140679 0.17988282] | [0.14802163 0.22382813 0.64676613 0.23867189] | 19F NMR | 377 MHz | CDCl3 | -120.74--120.93 (m) | null | [([-120.74, -120.93], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | O(c1cc(OC)cc(NC(=O)C(=C)F)c1)C | 7 | 7 | [0.15078323 0.12128907 0.28140679 0.17988282] | [0.14802163 0.22382813 0.64676613 0.23867189] | 13C NMR | 101 MHz | CDCl3 | 161.11, 157.29 (d, J = 29.5 Hz), 156.11 (d, J = 271.6 Hz), 138.27, 99.99 (d, J = 15.1 Hz), 98.46, 97.67, 55.42 | null | [(161.11, None, None), (157.29, 'd', 29.5), (156.11, 'd', 271.6), (138.27, None, None), (99.99, 'd', 15.1), (98.46, None, None), (97.67, None, None), (55.42, None, None)] | 11 | 8 | 8 |
10.1021_jacs.4c01506 | Cc1cc(C)cc(NC(=O)C(=C)F)c1 | 7 | 7 | [0.15078323 0.44609378 0.27615977 0.50390629] | [0.1474693 0.53906254 0.84836274 0.72812506] | 1H NMR | 400 MHz | CDCl3 | 7.89 (s, 1H), 7.23 (s, 2H), 6.81 (s, 1H), 5.81 (dd, J = 47.9, 3.3 Hz, 1H), 5.22 (dd, J = 15.3, 3.3 Hz, 1H), 2.31 (s, 6H) | null | [('s', [], '1H', 7.89, 7.89), ('s', [], '2H', 7.23, 7.23), ('s', [], '1H', 6.81, 6.81), ('dd', ['47.9Hz', '3.3Hz'], '1H', 5.81, 5.81), ('dd', ['15.3Hz', '3.3Hz'], '1H', 5.22, 5.22), ('s', [], '6H', 2.31, 2.31)] | 12 | 5 | 12 |
10.1021_jacs.4c01506 | Cc1cc(C)cc(NC(=O)C(=C)F)c1 | 7 | 7 | [0.15078323 0.44609378 0.27615977 0.50390629] | [0.1474693 0.53906254 0.84836274 0.72812506] | 19F NMR | 377 MHz | CDCl3 | -120.67--120.86 (m) | null | [([-120.67, -120.86], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | Cc1cc(C)cc(NC(=O)C(=C)F)c1 | 7 | 7 | [0.15078323 0.44609378 0.27615977 0.50390629] | [0.1474693 0.53906254 0.84836274 0.72812506] | 13C NMR | 101 MHz | CDCl3 | 157.20 (d, J = 29.2 Hz), 156.32 (d, J = 271.7 Hz), 138.91, 136.38, 126.97, 117.99, 99.72 (d, J = 15.1 Hz), 21.35 | null | [(157.2, 'd', 29.2), (156.32, 'd', 271.7), (138.91, None, None), (136.38, None, None), (126.97, None, None), (117.99, None, None), (99.72, 'd', 15.1), (21.35, None, None)] | 11 | 8 | 8 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccc2c(c1)OCO2 | 7 | 7 | [0.15078323 0.76875004 0.27726439 0.81093751] | [0.14760739 0.82500003 0.61252233 0.84062503] | 1H NMR | 400 MHz | CDCl3 | 7.91 (s, 1H), 7.29 (d, J = 2.1 Hz, 1H), 6.88 (dd, J = 8.3, 2.1 Hz, 1H), 6.75 (d, J = 8.3 Hz, 1H), 5.96 (s, 2H), 5.79 (dd, J = 47.9, 3.4 Hz, 1H), 5.22 (dd, J = 15.4, 3.4 Hz, 1H) | null | [('s', [], '1H', 7.91, 7.91), ('d', ['2.1Hz'], '1H', 7.29, 7.29), ('dd', ['8.3Hz', '2.1Hz'], '1H', 6.88, 6.88), ('d', ['8.3Hz'], '1H', 6.75, 6.75), ('s', [], '2H', 5.96, 5.96), ('dd', ['47.9Hz', '3.4Hz'], '1H', 5.79, 5.79), ('dd', ['15.4Hz', '3.4Hz'], '1H', 5.22, 5.22)] | 8 | 6 | 8 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccc2c(c1)OCO2 | 7 | 7 | [0.15078323 0.76875004 0.27726439 0.81093751] | [0.14760739 0.82500003 0.61252233 0.84062503] | 19F NMR | 377 MHz | CDCl3 | -120.86--121.05 (m) | null | [([-120.86, -121.05], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccc2c(c1)OCO2 | 7 | 7 | [0.15078323 0.76875004 0.27726439 0.81093751] | [0.14760739 0.82500003 0.61252233 0.84062503] | 13C NMR | 101 MHz | CDCl3 | 157.17 (d, J = 29.5 Hz), 156.18 (d, J = 271.2 Hz), 147.94, 144.96, 130.73, 113.59, 108.18, 102.88, 101.45, 99.79 (d, J = 14.9 Hz) | null | [(157.17, 'd', 29.5), (156.18, 'd', 271.2), (147.94, None, None), (144.96, None, None), (130.73, None, None), (113.59, None, None), (108.18, None, None), (102.88, None, None), (101.45, None, None), (99.79, 'd', 14.9)] | 10 | 10 | 10 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccccc1OC | 8 | 8 | [0.15105939 0.31464844 0.24799145 0.35644535] | [0.1474693 0.3994141 0.64621384 0.41484378] | 1H NMR | 400 MHz | CDCl3 | 8.65 (s, 1H), 8.42 (dd, J = 8.0, 1.6 Hz, 1H), 7.14-7.06 (m, 1H), 7.03-6.96 (m, 1H), 6.90 (dd, J = 8.1, 1.3 Hz, 1H), 5.80 (dd, J = 47.6, 3.3 Hz, 1H), 5.23 (dd, J = 15.2, 3.3 Hz, 1H), 3.90 (s, 3H) | null | [('s', [], '1H', 8.65, 8.65), ('dd', ['8.0Hz', '1.6Hz'], '1H', 8.42, 8.42), ('m', [], '1H', 7.14, 7.06), ('m', [], '1H', 7.03, 6.96), ('dd', ['8.1Hz', '1.3Hz'], '1H', 6.9, 6.9), ('dd', ['47.6Hz', '3.3Hz'], '1H', 5.8, 5.8), ('dd', ['15.2Hz', '3.3Hz'], '1H', 5.23, 5.23), ('s', [], '3H', 3.9, 3.9)] | 10 | 7 | 10 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccccc1OC | 8 | 8 | [0.15105939 0.31464844 0.24799145 0.35644535] | [0.1474693 0.3994141 0.64621384 0.41484378] | 19F NMR | 377 MHz | CDCl3 | -120.42--120.60 (m), 13 | null | [([-120.42, -120.6], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)C(=C)F)c1 | 8 | 8 | [0.15105939 0.64921878 0.27533128 0.70703132] | [0.14857395 0.75156256 0.64676613 0.76640628] | 1H NMR | 400 MHz | CDCl3 | 7.98 (s, 1H), 7.48 (d, J = 1.8 Hz, 2H), 7.35-7.06 (m, 1H), 5.83 (dd, J = 47.8, 3.3 Hz, 1H), 5.24 (dd, J = 15.4, 3.4 Hz, 1H), 1.35 (s, 18H) | null | [('s', [], '1H', 7.98, 7.98), ('d', ['1.8Hz'], '2H', 7.48, 7.48), ('m', [], '1H', 7.35, 7.06), ('dd', ['47.8Hz', '3.3Hz'], '1H', 5.83, 5.83), ('dd', ['15.4Hz', '3.4Hz'], '1H', 5.24, 5.24), ('s', [], '18H', 1.35, 1.35)] | 24 | 5 | 24 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)C(=C)F)c1 | 8 | 8 | [0.15105939 0.64921878 0.27533128 0.70703132] | [0.14857395 0.75156256 0.64676613 0.76640628] | 19F NMR | 377 MHz | CDCl3 | -120.41--120.59 (m) | null | [([-120.41, -120.59], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)C(=C)F)c1 | 8 | 8 | [0.15105939 0.64921878 0.27533128 0.70703132] | [0.14857395 0.75156256 0.64676613 0.76640628] | 13C NMR | 101 MHz | CDCl3 | 157.35 (d, J = 29.1 Hz), 156.53 (d, J = 272.0 Hz), 152.01, 136.09, 119.54, 114.95, 99.72 (d, J = 15.1 Hz), 35.10, 31.49 | null | [(157.35, 'd', 29.1), (156.53, 'd', 272.0), (152.01, None, None), (136.09, None, None), (119.54, None, None), (114.95, None, None), (99.72, 'd', 15.1), (35.1, None, None), (31.49, None, None)] | 17 | 9 | 9 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1cc(C)c(C)c(C)c1 | 9 | 9 | [0.1502309 0.17695313 0.27560743 0.23515626] | [0.14802163 0.26015626 0.85112439 0.46093754] | 1H NMR | 400 MHz | CDCl3 | 7.84 (s, 1H), 7.25 (s, 2H), 5.80 (dd, J = 47.9, 3.3 Hz, 1H), 5.21 (dd, J = 15.4, 3.3 Hz, 1H), 2.27 (s, 6H), 2.14 (s, 3H) | null | [('s', [], '1H', 7.84, 7.84), ('s', [], '2H', 7.25, 7.25), ('dd', ['47.9Hz', '3.3Hz'], '1H', 5.8, 5.8), ('dd', ['15.4Hz', '3.3Hz'], '1H', 5.21, 5.21), ('s', [], '6H', 2.27, 2.27), ('s', [], '3H', 2.14, 2.14)] | 14 | 5 | 14 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1cc(C)c(C)c(C)c1 | 9 | 9 | [0.1502309 0.17695313 0.27560743 0.23515626] | [0.14802163 0.26015626 0.85112439 0.46093754] | 19F NMR | 377 MHz | CDCl3 | -120.62--120.80 (m) | null | [([-120.62, -120.8], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1cc(C)c(C)c(C)c1 | 9 | 9 | [0.1502309 0.17695313 0.27560743 0.23515626] | [0.14802163 0.26015626 0.85112439 0.46093754] | 13C NMR | 101 MHz | CDCl3 | 157.12 (d, J = 29.1 Hz), 156.42 (d, J = 271.7 Hz), 137.29, 133.53, 132.26, 119.45, 99.52 (d, J = 15.1 Hz), 20.68, 15.02 | null | [(157.12, 'd', 29.1), (156.42, 'd', 271.7), (137.29, None, None), (133.53, None, None), (132.26, None, None), (119.45, None, None), (99.52, 'd', 15.1), (20.68, None, None), (15.02, None, None)] | 12 | 9 | 9 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1cc(OC)c(OC)c(OC)c1 | 9 | 9 | [0.15050707 0.50039064 0.28361607 0.55976567] | [0.14802163 0.58984379 0.85167668 0.78515632] | 1H NMR | 400 MHz | CDCl3 | 7.98 (s, 1H), 6.93 (s, 2H), 5.82 (dd, J = 47.7, 3.4 Hz, 1H), 5.26 (dd, J = 15.3, 3.4 Hz, 1H), 3.85 (s, 6H), 3.83 (s, 3H) | null | [('s', [], '1H', 7.98, 7.98), ('s', [], '2H', 6.93, 6.93), ('dd', ['47.7Hz', '3.4Hz'], '1H', 5.82, 5.82), ('dd', ['15.3Hz', '3.4Hz'], '1H', 5.26, 5.26), ('s', [], '6H', 3.85, 3.85), ('s', [], '3H', 3.83, 3.83)] | 14 | 5 | 14 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1cc(OC)c(OC)c(OC)c1 | 9 | 9 | [0.15050707 0.50039064 0.28361607 0.55976567] | [0.14802163 0.58984379 0.85167668 0.78515632] | 19F NMR | 377 MHz | CDCl3 | -120.85--121.03 (m) | null | [([-120.85, -121.03], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1cc(OC)c(OC)c(OC)c1 | 9 | 9 | [0.15050707 0.50039064 0.28361607 0.55976567] | [0.14802163 0.58984379 0.85167668 0.78515632] | 13C NMR | 101 MHz | CDCl3 | 157.26 (d, J = 29.5 Hz), 156.12 (d, J = 271.6 Hz), 153.39, 135.32, 132.64, 99.91 (d, J = 15.1 Hz), 97.89, 60.97, 56.10 | null | [(157.26, 'd', 29.5), (156.12, 'd', 271.6), (153.39, None, None), (135.32, None, None), (132.64, None, None), (99.91, 'd', 15.1), (97.89, None, None), (60.97, None, None), (56.1, None, None)] | 12 | 9 | 9 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1cccc2ccccc12 | 9 | 9 | [0.15105939 0.82187506 0.26815112 0.86718757] | [0.14857395 0.88203129 0.54900559 0.89609381] | 1H NMR | 400 MHz | CDCl3 | 8.40 (s, 1H), 8.03 (d, J = 7.5 Hz, 1H), 7.93-7.86 (m, 1H), 7.85-7.80 (m, 1H), 7.74 (d, J = 8.3 Hz, 1H), 7.58-7.42 (m, 3H), 5.89 (dd, J = 48.0, 3.4 Hz, 1H), 5.32 (dd, J = 15.4, 3.4 Hz, 1H) | null | [('s', [], '1H', 8.4, 8.4), ('d', ['7.5Hz'], '1H', 8.03, 8.03), ('m', [], '1H', 7.93, 7.86), ('m', [], '1H', 7.85, 7.8), ('d', ['8.3Hz'], '1H', 7.74, 7.74), ('m', [], '3H', 7.58, 7.42), ('dd', ['48.0Hz', '3.4Hz'], '1H', 5.89, 5.89), ('dd', ['15.4Hz', '3.4Hz'], '1H', 5.32, 5.32)] | 10 | 9 | 10 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1cccc2ccccc12 | 9 | 9 | [0.15105939 0.82187506 0.26815112 0.86718757] | [0.14857395 0.88203129 0.54900559 0.89609381] | 19F NMR | 377 MHz | CDCl3 | -120.55--120.73 (m) | null | [([-120.55, -120.73], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1cccc2ccccc12 | 9 | 9 | [0.15105939 0.82187506 0.26815112 0.86718757] | [0.14857395 0.88203129 0.54900559 0.89609381] | 13C NMR | 101 MHz | CDCl3 | 157.79, 156.59 (d, J = 300.5 Hz), 134.08, 130.88, 128.90, 126.84, 126.67, 126.51, 126.23, 125.71, 120.80, 120.24, 100.19 (d, J = 14.8 Hz) | null | [(157.79, None, None), (156.59, 'd', 300.5), (134.08, None, None), (130.88, None, None), (128.9, None, None), (126.84, None, None), (126.67, None, None), (126.51, None, None), (126.23, None, None), (125.71, None, None), (120.8, None, None), (120.24, None, None), (100.19, 'd', 14.8)] | 13 | 13 | 13 |
10.1021_jacs.4c01506 | c1(/C=C(\F)C(=O)Nc2ccc(OC)cc2)ccccc1 | 10 | 10 | [0.15133554 0.3699219 0.305985 0.41484378] | [0.14967859 0.42656253 0.72850942 0.44218753] | 1H NMR | 400 MHz | CDCl3 | 8.03-7.79 (m, 1H), 7.66 (td, J = 8.2, 1.7 Hz, 2H), 7.59-7.27 (m, 5H), 7.14-6.66 (m, 3H), 3.79 (s, 3H) | null | [('m', [], '1H', 8.03, 7.79), ('td', ['8.2Hz', '1.7Hz'], '2H', 7.66, 7.66), ('m', [], '5H', 7.59, 7.27), ('m', [], '3H', 7.14, 6.66), ('s', [], '3H', 3.79, 3.79)] | 14 | 8 | 14 |
10.1021_jacs.4c01506 | c1(/C=C(\F)C(=O)Nc2ccc(OC)cc2)ccccc1 | 10 | 10 | [0.15133554 0.3699219 0.305985 0.41484378] | [0.14967859 0.42656253 0.72850942 0.44218753] | 19F NMR | 377 MHz | CDCl3 | -116.94 (dd, J = 26.8, 5.3 Hz),-129.32 (dd, J = 39.7, 5.2 Hz) | null | [(-116.94, 'dd', [26.8, 5.3]), (-129.32, 'dd', [39.7, 5.2])] | 1 | 1 | 2 |
10.1021_jacs.4c01506 | c1(/C=C(\F)C(=O)Nc2ccc(OC)cc2)ccccc1 | 10 | 10 | [0.15133554 0.3699219 0.305985 0.41484378] | [0.14967859 0.42656253 0.72850942 0.44218753] | 13C NMR | 101 MHz | CDCl3 | 157.58 (d, J = 30.8 Hz), 157.06, 149.02 (d, J = 258.5 Hz), 130.80 (d, J = 10.9 Hz), 130.39, 130.36, 129.84, 129.04, 128.93, 128.33, 122.16, 122.09, 119.86 (d, J = 27.0 Hz), 114.42, 114.35, 55.59 | null | [(157.58, 'd', 30.8), (157.06, None, None), (149.02, 'd', 258.5), (130.8, 'd', 10.9), (130.39, None, None), (130.36, None, None), (129.84, None, None), (129.04, None, None), (128.93, None, None), (128.33, None, None), (122.16, None, None), (122.09, None, None), (119.86, 'd', 27.0), (114.42, None, None), (114.35, None, ... | 16 | 12 | 16 |
10.1021_jacs.4c01506 | c1(CC/C=C(\F)C(=O)Nc2cc(OC)cc(OC)c2)ccccc1 | 10 | 10 | [0.15050707 0.73359379 0.33967651 0.79140626] | [0.1474693 0.83437501 0.84781045 0.87812504] | 1H NMR | 400 MHz | CDCl3 | 7.85 (d, J = 6.3 Hz, 1H), 7.36-7.19 (m, 5H), 6.83 (d, J = 2.2 Hz, 2H), 6.31 (t, J = 2.2 Hz, 1H), 5.88 (dt, J = 24.7, 8.0 Hz, 1H), 3.82 (s, 6H), 3.11-3.01 (m, 2H), 2.83 (t, J = 7.6 Hz, 2H) | null | [('d', ['6.3Hz'], '1H', 7.85, 7.85), ('m', [], '5H', 7.36, 7.19), ('d', ['2.2Hz'], '2H', 6.83, 6.83), ('t', ['2.2Hz'], '1H', 6.31, 6.31), ('dt', ['24.7Hz', '8.0Hz'], '1H', 5.88, 5.88), ('s', [], '6H', 3.82, 3.82), ('m', [], '2H', 3.11, 3.01), ('t', ['7.6Hz'], '2H', 2.83, 2.83)] | 20 | 10 | 20 |
10.1021_jacs.4c01506 | c1(CC/C=C(\F)C(=O)Nc2cc(OC)cc(OC)c2)ccccc1 | 10 | 10 | [0.15050707 0.73359379 0.33967651 0.79140626] | [0.1474693 0.83437501 0.84781045 0.87812504] | 19F NMR | 376 MHz | CDCl3 | -122.67 (dd, J = 24.8, 6.4 Hz), 13 | null | [(-122.67, 'dd', [24.8, 6.4])] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccc2sccc2c1 | 11 | 11 | [0.15105939 0.31484376 0.27643591 0.35703127] | [0.14898819 0.3994141 0.63516745 0.41484378] | 1H NMR | 400 MHz | CDCl3 | 8.26 (d, J = 2.2 Hz, 1H), 8.09 (s, 1H), 7.82 (d, J = 8.6 Hz, 1H), 7.47 (d, J = 5.4 Hz, 1H), 7.40 (dd, J = 8.6, 2.2 Hz, 1H), 7.29 (d, J = 5.4 Hz, 1H), 5.85 (dd, J = 47.9, 3.4 Hz, 1H), 5.27 (dd, J = 15.3, 3.4 Hz, 1H) | null | [('d', ['2.2Hz'], '1H', 8.26, 8.26), ('s', [], '1H', 8.09, 8.09), ('d', ['8.6Hz'], '1H', 7.82, 7.82), ('d', ['5.4Hz'], '1H', 7.47, 7.47), ('dd', ['8.6Hz', '2.2Hz'], '1H', 7.4, 7.4), ('d', ['5.4Hz'], '1H', 7.29, 7.29), ('dd', ['47.9Hz', '3.4Hz'], '1H', 5.85, 5.85), ('dd', ['15.3Hz', '3.4Hz'], '1H', 5.27, 5.27)] | 8 | 7 | 8 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccc2sccc2c1 | 11 | 11 | [0.15105939 0.31484376 0.27643591 0.35703127] | [0.14898819 0.3994141 0.63516745 0.41484378] | 19F NMR | 376 MHz | CDCl3 | -120.60--120.80 (m) | null | [([-120.6, -120.8], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccc2sccc2c1 | 11 | 11 | [0.15105939 0.31484376 0.27643591 0.35703127] | [0.14898819 0.3994141 0.63516745 0.41484378] | 13C NMR | 101 MHz | CDCl3 | 157.48 (d, J = 29.5 Hz), 156.31 (d, J = 271.4 Hz), 140.27, 136.48, 133.41, 128.00, 124.06, 123.01, 117.70, 115.10, 100.06 (d, J = 15.0 Hz) | null | [(157.48, 'd', 29.5), (156.31, 'd', 271.4), (140.27, None, None), (136.48, None, None), (133.41, None, None), (128.0, None, None), (124.06, None, None), (123.01, None, None), (117.7, None, None), (115.1, None, None), (100.06, 'd', 15.0)] | 11 | 11 | 11 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccsc1 | 11 | 11 | [0.15105939 0.67578132 0.2444014 0.71796879] | [0.14857395 0.76015626 0.6484231 0.77578126] | 1H NMR | 400 MHz | CDCl3 | 8.12 (s, 1H), 7.53 (d, J = 3.2 Hz, 1H), 7.11 (dd, J = 5.1, 3.1 Hz, 1H), 6.92 (dd, J = 5.2, 1.4 Hz, 1H), 5.66 (dd, J = 47.9, 3.4 Hz, 1H), 5.08 (dd, J = 15.4, 3.5 Hz, 1H) | null | [('s', [], '1H', 8.12, 8.12), ('d', ['3.2Hz'], '1H', 7.53, 7.53), ('dd', ['5.1Hz', '3.1Hz'], '1H', 7.11, 7.11), ('dd', ['5.2Hz', '1.4Hz'], '1H', 6.92, 6.92), ('dd', ['47.9Hz', '3.4Hz'], '1H', 5.66, 5.66), ('dd', ['15.4Hz', '3.5Hz'], '1H', 5.08, 5.08)] | 6 | 5 | 6 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccsc1 | 11 | 11 | [0.15105939 0.67578132 0.2444014 0.71796879] | [0.14857395 0.76015626 0.6484231 0.77578126] | 19F NMR | 376 MHz | CDCl3 | -121.06--121.30 (m) | null | [([-121.06, -121.3], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Nc1ccsc1 | 11 | 11 | [0.15105939 0.67578132 0.2444014 0.71796879] | [0.14857395 0.76015626 0.6484231 0.77578126] | 13C NMR | 101 MHz | CDCl3 | 156.83 (d, J = 30.2 Hz), 156.09 (d, J = 270.6 Hz), 134.23, 125.08, 121.17, 111.83, 100.07 (d, J = 14.8 Hz) | null | [(156.83, 'd', 30.2), (156.09, 'd', 270.6), (134.23, None, None), (125.08, None, None), (121.17, None, None), (111.83, None, None), (100.07, 'd', 14.8)] | 7 | 7 | 7 |
10.1021_jacs.4c01506 | C=C(F)C(=O)NC1CCCCC1 | 12 | 12 | [0.15105939 0.20371094 0.24992459 0.24550783] | [0.14802163 0.28808596 0.6484231 0.30332033] | 1H NMR | 400 MHz | CDCl3 | 6.04 (s, 1H), 5.55 (dd, J = 48.0, 3.1 Hz, 1H), 4.97 (dd, J = 15.4, 3.1 Hz, 1H), 3.78-3.64 (m, 1H), 1.87-1.79 (m, 2H), 1.65-1.58 (m, 2H), 1.55-1.47 (m, 1H), 1.33-1.20 (m, 2H), 1.14-0.97 (m, 3H) | null | [('s', [], '1H', 6.04, 6.04), ('dd', ['48.0Hz', '3.1Hz'], '1H', 5.55, 5.55), ('dd', ['15.4Hz', '3.1Hz'], '1H', 4.97, 4.97), ('m', [], '1H', 3.78, 3.64), ('m', [], '2H', 1.87, 1.79), ('m', [], '2H', 1.65, 1.58), ('m', [], '1H', 1.55, 1.47), ('m', [], '2H', 1.33, 1.2), ('m', [], '3H', 1.14, 0.97)] | 14 | 6 | 14 |
10.1021_jacs.4c01506 | C=C(F)C(=O)NC1CCCCC1 | 12 | 12 | [0.15105939 0.20371094 0.24992459 0.24550783] | [0.14802163 0.28808596 0.6484231 0.30332033] | 19F NMR | 376 MHz | CDCl3 | -120.83--121.02 (m) | null | [([-120.83, -121.02], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | C=C(F)C(=O)NC1CCCCC1 | 12 | 12 | [0.15105939 0.20371094 0.24992459 0.24550783] | [0.14802163 0.28808596 0.6484231 0.30332033] | 13C NMR | 101 MHz | CDCl3 | 158.65 (d, J = 30.2 Hz), 156.72 (d, J = 270.6 Hz), 98.63 (d, J = 15.2 Hz), 48.39, 32.97, 25.52, 24.87 | null | [(158.65, 'd', 30.2), (156.72, 'd', 270.6), (98.63, 'd', 15.2), (48.39, None, None), (32.97, None, None), (25.52, None, None), (24.87, None, None)] | 9 | 7 | 7 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Oc1ccc(OC)cc1 | 12 | 12 | [0.1516117 0.53515629 0.28140679 0.57968752] | [0.1474693 0.62109375 0.64731847 0.63671875] | 1H NMR | 400 MHz | CDCl3 | 7.19-7.03 (m, 2H), 6.98-6.83 (m, 2H), 5.89 (dd, J = 43.1, 3.4 Hz, 1H), 5.49 (dd, J = 13.0, 3.4 Hz, 1H), 3.80 (s, 3H) | null | [('m', [], '2H', 7.19, 7.03), ('m', [], '2H', 6.98, 6.83), ('dd', ['43.1Hz', '3.4Hz'], '1H', 5.89, 5.89), ('dd', ['13.0Hz', '3.4Hz'], '1H', 5.49, 5.49), ('s', [], '3H', 3.8, 3.8)] | 9 | 4 | 9 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Oc1ccc(OC)cc1 | 12 | 12 | [0.1516117 0.53515629 0.28140679 0.57968752] | [0.1474693 0.62109375 0.64731847 0.63671875] | 19F NMR | 376 MHz | CDCl3 | -116.78 (dd, J = 43.1, 13.0 Hz) | null | [(-116.78, 'dd', [43.1, 13.0])] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | C=C(F)C(=O)Oc1ccc(OC)cc1 | 12 | 12 | [0.1516117 0.53515629 0.28140679 0.57968752] | [0.1474693 0.62109375 0.64731847 0.63671875] | 13C NMR | 101 MHz | CDCl3 | 159.26 (d, J = 37.1 Hz), 157.75, 153.01 (d, J = 261.9 Hz), 143.53, 122.12, 114.67, 104.25 (d, J = 14.9 Hz), 55.66 | null | [(159.26, 'd', 37.1), (157.75, None, None), (153.01, 'd', 261.9), (143.53, None, None), (122.12, None, None), (114.67, None, None), (104.25, 'd', 14.9), (55.66, None, None)] | 10 | 8 | 8 |
10.1021_jacs.4c01506 | C=C(F)C(=O)N1CCC1 | 13 | 13 | [0.15064514 0.34414064 0.22437979 0.38320314] | [0.1474693 0.41640626 0.85057205 0.60859379] | 1H NMR | 400 MHz | CDCl3 | 5.55 (dd, J = 46.7, 3.1 Hz, 1H), 5.03 (dd, J = 15.8, 3.1 Hz, 1H), 4.46-4.31 (m, 2H), 4.10 (t, J = 7.9 Hz, 2H), 2.32 (m, 2H) | null | [('dd', ['46.7Hz', '3.1Hz'], '1H', 5.55, 5.55), ('dd', ['15.8Hz', '3.1Hz'], '1H', 5.03, 5.03), ('m', [], '2H', 4.46, 4.31), ('t', ['7.9Hz'], '2H', 4.1, 4.1), ('m', [], '2H', 2.32, 2.32)] | 8 | 3 | 8 |
10.1021_jacs.4c01506 | C=C(F)C(=O)N1CCC1 | 13 | 13 | [0.15064514 0.34414064 0.22437979 0.38320314] | [0.1474693 0.41640626 0.85057205 0.60859379] | 19F NMR | 377 MHz | CDCl3 | -115.47--115.75 (m) | null | [([-115.47, -115.75], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | C=C(F)C(=O)N1CCC1 | 13 | 13 | [0.15064514 0.34414064 0.22437979 0.38320314] | [0.1474693 0.41640626 0.85057205 0.60859379] | 13C NMR | 101 MHz | CDCl3 | 159.91 (d, J = 32.2 Hz), 157.73 (d, J = 271.2 Hz), 99.66 (d, J = 14.5 Hz), 52.60 (d, J = 9.8 Hz), 48.79, 16.48 (d, J = 4.0 Hz) | null | [(159.91, 'd', 32.2), (157.73, 'd', 271.2), (99.66, 'd', 14.5), (52.6, 'd', 9.8), (48.79, None, None), (16.48, 'd', 4.0)] | 6 | 5 | 6 |
10.1021_jacs.4c01506 | C=C(F)C(=O)N(C)OC | 13 | 13 | [0.15050707 0.65000006 0.2444014 0.68906256] | [0.14691699 0.73320315 0.65449863 0.74804695] | 1H NMR | 400 MHz | CDCl3 | 5.50-5.28 (m, 1H), 5.18-5.04 (m, 1H), 3.70 (d, J = 13.3 Hz, 3H), 3.21 (d, J = 13.5 Hz, 3H) | null | [('m', [], '1H', 5.5, 5.28), ('m', [], '1H', 5.18, 5.04), ('d', ['13.3Hz'], '3H', 3.7, 3.7), ('d', ['13.5Hz'], '3H', 3.21, 3.21)] | 8 | 3 | 8 |
10.1021_jacs.4c01506 | C=C(F)C(=O)N(C)OC | 13 | 13 | [0.15050707 0.65000006 0.2444014 0.68906256] | [0.14691699 0.73320315 0.65449863 0.74804695] | 19F NMR | 377 MHz | CDCl3 | -110.29 (dd, J = 46.6, 16.6 Hz) | null | [(-110.29, 'dd', [46.6, 16.6])] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | C=C(F)C(=O)N(C)OC | 13 | 13 | [0.15050707 0.65000006 0.2444014 0.68906256] | [0.14691699 0.73320315 0.65449863 0.74804695] | 13C NMR | 101 MHz | CDCl3 | 162.06 (d, J = 30.0 Hz), 156.59 (d, J = 270.0 Hz), 100.61 (d, J = 15.9 Hz), 61.93 (d, J = 2.5 Hz), 33.66 | null | [(162.06, 'd', 30.0), (156.59, 'd', 270.0), (100.61, 'd', 15.9), (61.93, 'd', 2.5), (33.66, None, None)] | 5 | 5 | 5 |
10.1021_jacs.4c01506 | Cc1ccc(OCCC(C)(C)Br)cc1 | 15 | 15 | [0.15050707 0.22734376 0.29328166 0.25937502] | [0.14802163 0.29765626 0.56170895 0.31171876] | 1H NMR | 400 MHz | CDCl3 | 7.13 (d, J = 8.3 Hz, 2H), 6.86 (d, J = 8.5 Hz, 2H), 4.25 (t, J = 6.6 Hz, 2H), 2.37-2.24 (m, 5H), 1.89 (s, 6H) | null | [('d', ['8.3Hz'], '2H', 7.13, 7.13), ('d', ['8.5Hz'], '2H', 6.86, 6.86), ('t', ['6.6Hz'], '2H', 4.25, 4.25), ('m', [], '5H', 2.37, 2.24), ('s', [], '6H', 1.89, 1.89)] | 17 | 6 | 17 |
10.1021_jacs.4c01506 | Cc1ccc(OCCC(C)(C)Br)cc1 | 15 | 15 | [0.15050707 0.22734376 0.29328166 0.25937502] | [0.14802163 0.29765626 0.56170895 0.31171876] | 13C NMR | 101 MHz | CDCl3 | 156.56, 130.06, 130.03, 114.46, 66.11, 65.53, 46.03, 34.94, 20.58 | null | [(156.56, None, None), (130.06, None, None), (130.03, None, None), (114.46, None, None), (66.11, None, None), (65.53, None, None), (46.03, None, None), (34.94, None, None), (20.58, None, None)] | 12 | 9 | 9 |
10.1021_jacs.4c01506 | CC(C)(CCOc1ccc(-c2ccccc2)cc1)Br | 15 | 15 | [0.15050707 0.48671876 0.29383398 0.51953129] | [0.14871203 0.52890627 0.56833678 0.54296879] | 1H NMR | 400 MHz | CDCl3 | 7.64-7.50 (m, 4H), 7.47-7.39 (m, 2H), 7.38-7.27 (m, 1H), 7.04-6.96 (m, 2H), 4.30 (t, J = 6.6 Hz, 2H), 2.35 (t, J = 6.6 Hz, 2H), 1.88 (s, 6H) | null | [('m', [], '4H', 7.64, 7.5), ('m', [], '2H', 7.47, 7.39), ('m', [], '1H', 7.38, 7.27), ('m', [], '2H', 7.04, 6.96), ('t', ['6.6Hz'], '2H', 4.3, 4.3), ('t', ['6.6Hz'], '2H', 2.35, 2.35), ('s', [], '6H', 1.88, 1.88)] | 19 | 8 | 19 |
10.1021_jacs.4c01506 | CC(C)(CCOc1ccc(-c2ccccc2)cc1)Br | 15 | 15 | [0.15050707 0.48671876 0.29383398 0.51953129] | [0.14871203 0.52890627 0.56833678 0.54296879] | 13C NMR | 101 MHz | CDCl3 | 158.29, 140.92, 134.07, 128.86, 128.33, 126.88, 126.83, 114.94, 66.26, 65.46, 46.05, 35.01 | null | [(158.29, None, None), (140.92, None, None), (134.07, None, None), (128.86, None, None), (128.33, None, None), (126.88, None, None), (126.83, None, None), (114.94, None, None), (66.26, None, None), (65.46, None, None), (46.05, None, None), (35.01, None, None)] | 17 | 12 | 12 |
10.1021_jacs.4c01506 | CC(C)(CCCCCOc1ccc(OCc2ccccc2)cc1)Br | 15 | 15 | [0.15133554 0.77734382 0.34961824 0.82109378] | [0.14857395 0.83515629 0.67769604 0.87812504] | 1H NMR | 400 MHz | CDCl3 | 7.47-7.37 (m, 4H), 7.36-7.30 (m, 1H), 6.96-6.89 (m, 2H), 6.88-6.80 (m, 2H), 5.03 (s, 2H), 3.93 (t, J = 6.5 Hz, 2H), 1.88-1.79 (m, 3H), 1.77 (s, 6H), 1.69-1.41 (m, 5H) | null | [('m', [], '4H', 7.47, 7.37), ('m', [], '1H', 7.36, 7.3), ('m', [], '2H', 6.96, 6.89), ('m', [], '2H', 6.88, 6.8), ('s', [], '2H', 5.03, 5.03), ('t', ['6.5Hz'], '2H', 3.93, 3.93), ('m', [], '3H', 1.88, 1.79), ('s', [], '6H', 1.77, 1.77), ('m', [], '5H', 1.69, 1.41)] | 27 | 12 | 27 |
10.1021_jacs.4c01506 | CC(C)(CCCCCOc1ccc(OCc2ccccc2)cc1)Br | 15 | 15 | [0.15133554 0.77734382 0.34961824 0.82109378] | [0.14857395 0.83515629 0.67769604 0.87812504] | 13C NMR | 101 MHz | CDCl3 | 153.48, 152.93, 137.36, 128.57, 127.90, 127.51, 115.86, 115.43, 70.73, 68.44, 68.43, 47.49, 34.30, 29.31, 26.15, 26.12 | null | [(153.48, None, None), (152.93, None, None), (137.36, None, None), (128.57, None, None), (127.9, None, None), (127.51, None, None), (115.86, None, None), (115.43, None, None), (70.73, None, None), (68.44, None, None), (68.43, None, None), (47.49, None, None), (34.3, None, None), (29.31, None, None), (26.15, None, None)... | 21 | 16 | 16 |
10.1021_jacs.4c01506 | Cc1ccc(S(=O)(=O)OCCCCCC(C)(C)Br)cc1 | 16 | 16 | [0.15133554 0.28691407 0.2861015 0.31152344] | [0.14857395 0.35312502 0.56226124 0.36796878] | 1H NMR | 400 MHz | CDCl3 | 7.79 (d, J = 8.3 Hz, 2H), 7.34 (d, J = 8.0 Hz, 2H), 4.03 (t, J = 6.4 Hz, 2H), 2.44 (s, 3H), 1.77-1.57 (m, 10H), 1.55-1.41 (m, 2H), 1.41-1.28 (m, 2H) | null | [('d', ['8.3Hz'], '2H', 7.79, 7.79), ('d', ['8.0Hz'], '2H', 7.34, 7.34), ('t', ['6.4Hz'], '2H', 4.03, 4.03), ('s', [], '3H', 2.44, 2.44), ('m', [], '10H', 1.77, 1.57), ('m', [], '2H', 1.55, 1.41), ('m', [], '2H', 1.41, 1.28)] | 23 | 9 | 23 |
10.1021_jacs.4c01506 | Cc1ccc(S(=O)(=O)OCCCCCC(C)(C)Br)cc1 | 16 | 16 | [0.15133554 0.28691407 0.2861015 0.31152344] | [0.14857395 0.35312502 0.56226124 0.36796878] | 13C NMR | 101 MHz | CDCl3 | 144.84, 133.28, 129.97, 128.00, 70.54, 68.16, 47.30, 34.33, 28.80, 25.75, 25.41, 21.77 | null | [(144.84, None, None), (133.28, None, None), (129.97, None, None), (128.0, None, None), (70.54, None, None), (68.16, None, None), (47.3, None, None), (34.33, None, None), (28.8, None, None), (25.75, None, None), (25.41, None, None), (21.77, None, None)] | 15 | 12 | 12 |
10.1021_jacs.4c01506 | [C-]#[N+]c1cc(-c2nc(C)c(C(=O)OCCC(C)(C)Br)s2)ccc1OCC(C)C | 16 | 16 | [0.15064514 0.57109378 0.40264093 0.61953126] | [0.14857395 0.63164065 0.79423547 0.6738282 ] | 1H NMR | 400 MHz | CDCl3 | 8.16 (d, J = 2.2 Hz, 1H), 8.12-8.05 (m, 1H), 7.01 (d, J = 8.9 Hz, 1H), 4.56 (t, J = 6.7 Hz, 2H), 3.90 (d, J = 6.5 Hz, 2H), 2.76 (s, 3H), 2.32-2.21 (m, 2H), 2.18 (m, 1H), 1.85 (s, 6H), 1.09 (d, J = 6.7 Hz, 6H) | null | [('d', ['2.2Hz'], '1H', 8.16, 8.16), ('m', [], '1H', 8.12, 8.05), ('d', ['8.9Hz'], '1H', 7.01, 7.01), ('t', ['6.7Hz'], '2H', 4.56, 4.56), ('d', ['6.5Hz'], '2H', 3.9, 3.9), ('s', [], '3H', 2.76, 2.76), ('m', [], '2H', 2.32, 2.21), ('m', [], '1H', 2.18, 2.18), ('s', [], '6H', 1.85, 1.85), ('d', ['6.7Hz'], '6H', 1.09, 1.0... | 25 | 10 | 25 |
10.1021_jacs.4c01506 | [C-]#[N+]c1cc(-c2nc(C)c(C(=O)OCCC(C)(C)Br)s2)ccc1OCC(C)C | 16 | 16 | [0.15064514 0.57109378 0.40264093 0.61953126] | [0.14857395 0.63164065 0.79423547 0.6738282 ] | 13C NMR | 101 MHz | CDCl3 | 167.49, 162.67, 161.97, 161.70, 132.70, 132.26, 126.06, 121.48, 115.50, 112.76, 103.12, 75.84, 64.05, 63.58, 45.47, 34.88, 28.29, 19.18, 17.64 | null | [(167.49, None, None), (162.67, None, None), (161.97, None, None), (161.7, None, None), (132.7, None, None), (132.26, None, None), (126.06, None, None), (121.48, None, None), (115.5, None, None), (112.76, None, None), (103.12, None, None), (75.84, None, None), (64.05, None, None), (63.58, None, None), (45.47, None, Non... | 21 | 19 | 19 |
10.1021_jacs.4c01506 | CCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCCCCC(C)(C)Br)cc1 | 17 | 17 | [0.15078323 0.09125977 0.39214686 0.15488282] | [0.14802163 0.19609376 0.56226124 0.21015626] | 1H NMR | 400 MHz | CDCl3 | 8.18-8.11 (m, 2H), 7.86 (d, J = 8.2 Hz, 2H), 4.37 (t, J = 6.5 Hz, 2H), 3.13-3.05 (m, 4H), 1.89-1.76 (m, 4H), 1.76 (s, 3H), 1.75-1.63 (m, 3H), 1.62-1.46 (m, 6H), 0.85 (t, J = 7.4 Hz, 6H) | null | [('m', [], '2H', 8.18, 8.11), ('d', ['8.2Hz'], '2H', 7.86, 7.86), ('t', ['6.5Hz'], '2H', 4.37, 4.37), ('m', [], '4H', 3.13, 3.05), ('m', [], '4H', 1.89, 1.76), ('s', [], '3H', 1.76, 1.76), ('m', [], '3H', 1.75, 1.63), ('m', [], '6H', 1.62, 1.46), ('t', ['7.4Hz'], '6H', 0.85, 0.85)] | 32 | 10 | 32 |
10.1021_jacs.4c01506 | CCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCCCCC(C)(C)Br)cc1 | 17 | 17 | [0.15078323 0.09125977 0.39214686 0.15488282] | [0.14802163 0.19609376 0.56226124 0.21015626] | 13C NMR | 101 MHz | CDCl3 | 165.29, 144.23, 133.66, 130.19, 127.02, 67.76, 65.34, 49.94, 46.97, 34.25, 28.56, 22.89, 21.94, 11.16 | null | [(165.29, None, None), (144.23, None, None), (133.66, None, None), (130.19, None, None), (127.02, None, None), (67.76, None, None), (65.34, None, None), (49.94, None, None), (46.97, None, None), (34.25, None, None), (28.56, None, None), (22.89, None, None), (21.94, None, None), (11.16, None, None)] | 20 | 14 | 14 |
10.1021_jacs.4c01506 | CC(C(=O)OCCC(C)(C)Br)c1cccc(C(=O)c2ccccc2)c1 | 17 | 17 | [0.15105939 0.41640626 0.36591168 0.45859377] | [0.14857395 0.50156252 0.56447055 0.51562504] | 1H NMR | 400 MHz | CDCl3 | 7.83-7.72 (m, 3H), 7.67 (d, J = 7.6 Hz, 1H), 7.63-7.56 (m, 1H), 7.54-7.42 (m, 4H), 4.33 (t, J = 6.8 Hz, 2H), 3.79 (q, J = 7.2 Hz, 1H), 2.09 (t, J = 6.8 Hz, 2H), 1.71 (d, J = 3.4 Hz, 6H), 1.53 (d, J = 7.2 Hz, 3H) | null | [('m', [], '3H', 7.83, 7.72), ('d', ['7.6Hz'], '1H', 7.67, 7.67), ('m', [], '1H', 7.63, 7.56), ('m', [], '4H', 7.54, 7.42), ('t', ['6.8Hz'], '2H', 4.33, 4.33), ('q', ['7.2Hz'], '1H', 3.79, 3.79), ('t', ['6.8Hz'], '2H', 2.09, 2.09), ('d', ['3.4Hz'], '6H', 1.71, 1.71), ('d', ['7.2Hz'], '3H', 1.53, 1.53)] | 23 | 12 | 23 |
10.1021_jacs.4c01506 | CC(C(=O)OCCC(C)(C)Br)c1cccc(C(=O)c2ccccc2)c1 | 17 | 17 | [0.15105939 0.41640626 0.36591168 0.45859377] | [0.14857395 0.50156252 0.56447055 0.51562504] | 13C NMR | 101 MHz | CDCl3 | 196.46, 173.90, 140.71, 137.95, 137.49, 132.56, 131.52, 130.06, 129.22, 129.07, 128.59, 128.35, 64.19, 63.17, 45.43, 45.18, 34.61, 34.58, 18.37 | null | [(196.46, None, None), (173.9, None, None), (140.71, None, None), (137.95, None, None), (137.49, None, None), (132.56, None, None), (131.52, None, None), (130.06, None, None), (129.22, None, None), (129.07, None, None), (128.59, None, None), (128.35, None, None), (64.19, None, None), (63.17, None, None), (45.43, None, ... | 21 | 18 | 19 |
10.1021_jacs.4c01506 | Cc1cc(=O)oc2cc(OCCC(C)(C)Br)ccc12 | 17 | 17 | [0.15105939 0.71953128 0.32393538 0.76796876] | [0.14802163 0.77929695 0.69813185 0.82031257] | 1H NMR | 400 MHz | CDCl3 | 7.50 (d, J = 8.6 Hz, 1H), 6.90-6.79 (m, 2H), 6.13 (d, J = 1.1 Hz, 1H), 4.31 (t, J = 6.6 Hz, 2H), 2.39 (d, J = 1.2 Hz, 3H), 2.33 (t, J = 6.6 Hz, 2H), 1.86 (s, 6H) | null | [('d', ['8.6Hz'], '1H', 7.5, 7.5), ('m', [], '2H', 6.9, 6.79), ('d', ['1.1Hz'], '1H', 6.13, 6.13), ('t', ['6.6Hz'], '2H', 4.31, 4.31), ('d', ['1.2Hz'], '3H', 2.39, 2.39), ('t', ['6.6Hz'], '2H', 2.33, 2.33), ('s', [], '6H', 1.86, 1.86)] | 17 | 8 | 17 |
10.1021_jacs.4c01506 | Cc1cc(=O)oc2cc(OCCC(C)(C)Br)ccc12 | 17 | 17 | [0.15105939 0.71953128 0.32393538 0.76796876] | [0.14802163 0.77929695 0.69813185 0.82031257] | 13C NMR | 101 MHz | CDCl3 | 161.62, 161.26, 155.28, 152.50, 125.62, 113.74, 112.41, 112.09, 101.68, 66.73, 64.60, 45.53, 34.86, 18.69 | null | [(161.62, None, None), (161.26, None, None), (155.28, None, None), (152.5, None, None), (125.62, None, None), (113.74, None, None), (112.41, None, None), (112.09, None, None), (101.68, None, None), (66.73, None, None), (64.6, None, None), (45.53, None, None), (34.86, None, None), (18.69, None, None)] | 15 | 14 | 14 |
10.1021_jacs.4c01506 | CC(C)(CCCCOC(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)=O)Br | 18 | 18 | [0.1509213 0.29140626 0.37502496 0.34375004] | [0.14802163 0.38945315 0.84725811 0.4605469 ] | 1H NMR | 400 MHz | CDCl3 | 7.66-7.60 (m, 2H), 7.60-7.52 (m, 2H), 7.38-7.30 (m, 6H), 4.15 (t, J = 6.5 Hz, 2H), 3.20 (t, J = 7.5 Hz, 2H), 2.93 (t, J = 7.5 Hz, 2H), 1.81-1.73 (m, 2H), 1.72 (s, 6H), 1.70-1.64 (m, 2H), 1.63-1.53 (m, 2H) | null | [('m', [], '2H', 7.66, 7.6), ('m', [], '2H', 7.6, 7.52), ('m', [], '6H', 7.38, 7.3), ('t', ['6.5Hz'], '2H', 4.15, 4.15), ('t', ['7.5Hz'], '2H', 3.2, 3.2), ('t', ['7.5Hz'], '2H', 2.93, 2.93), ('m', [], '2H', 1.81, 1.73), ('s', [], '6H', 1.72, 1.72), ('m', [], '2H', 1.7, 1.64), ('m', [], '2H', 1.63, 1.53)] | 28 | 13 | 28 |
10.1021_jacs.4c01506 | CC(C)(CCCCOC(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)=O)Br | 18 | 18 | [0.1509213 0.29140626 0.37502496 0.34375004] | [0.14802163 0.38945315 0.84725811 0.4605469 ] | 13C NMR | 101 MHz | CDCl3 | 172.02, 161.90, 145.48, 134.95, 132.24, 128.88, 128.68, 128.60, 128.16, 127.93, 126.50, 67.83, 64.58, 46.99, 34.21, 31.18, 28.55, 23.57, 22.79 | null | [(172.02, None, None), (161.9, None, None), (145.48, None, None), (134.95, None, None), (132.24, None, None), (128.88, None, None), (128.68, None, None), (128.6, None, None), (128.16, None, None), (127.93, None, None), (126.5, None, None), (67.83, None, None), (64.58, None, None), (46.99, None, None), (34.21, None, Non... | 25 | 20 | 19 |
10.1021_jacs.4c01506 | CC(C)(CCCCOC([C@H]1N(C(OCc2ccccc2)=O)CCC1)=O)Br | 18 | 18 | [0.15105939 0.66484378 0.33940034 0.71171878] | [0.1474693 0.75078128 0.84781045 0.79453131] | 1H NMR | 400 MHz | CDCl3 | 7.41-7.24 (m, 5H), 5.21-5.01 (m, 2H), 4.36 (m, 1H), 4.16 (t, J = 6.3 Hz, 1H), 3.99 (m, 1H), 3.68-3.57 (m, 1H), 3.60-3.42 (m, 1H), 2.22 m, 1H), 2.06-1.76 (m, 5H), 1.73 (d, J = 8.1 Hz, 6H), 1.69-1.62 (m, 1H), 1.62-1.54 (m, 1H), 1.54-1.43 (m, 2H) | null | [('m', [], '5H', 7.41, 7.24), ('m', [], '2H', 5.21, 5.01), ('m', [], '1H', 4.36, 4.36), ('t', ['6.3Hz'], '1H', 4.16, 4.16), ('m', [], '1H', 3.99, 3.99), ('m', [], '1H', 3.68, 3.57), ('m', [], '1H', 3.6, 3.42), ('m', [], '5H', 2.06, 1.76), ('d', ['8.1Hz'], '6H', 1.73, 1.73), ('m', [], '1H', 1.69, 1.62), ('m', [], '1H', ... | 28 | 13 | 28 |
10.1021_jacs.4c01506 | Cc1cc(OCCCCCC(C)(C)Br)cc(C)c1Cl | 19 | 19 | [0.15050707 0.31601565 0.33995265 0.3746094 ] | [0.14802163 0.41718751 0.84946742 0.51640628] | 1H NMR | 400 MHz | CDCl3 | 6.64 (s, 2H), 3.92 (t, J = 6.4 Hz, 2H), 2.34 (s, 6H), 1.81 (m, 4H), 1.76 (s, 6H), 1.66-1.54 (m, 2H), 1.49 (m, 2H) | null | [('s', [], '2H', 6.64, 6.64), ('t', ['6.4Hz'], '2H', 3.92, 3.92), ('s', [], '6H', 2.34, 2.34), ('m', [], '4H', 1.81, 1.81), ('s', [], '6H', 1.76, 1.76), ('m', [], '2H', 1.66, 1.54), ('m', [], '2H', 1.49, 1.49)] | 24 | 8 | 24 |
10.1021_jacs.4c01506 | Cc1cc(OCCCCCC(C)(C)Br)cc(C)c1Cl | 19 | 19 | [0.15050707 0.31601565 0.33995265 0.3746094 ] | [0.14802163 0.41718751 0.84946742 0.51640628] | 13C NMR | 101 MHz | CDCl3 | 157.01, 137.16, 126.18, 114.64, 68.47, 68.05, 47.58, 34.40, 29.31, 26.22, 26.17, 21.08 | null | [(157.01, None, None), (137.16, None, None), (126.18, None, None), (114.64, None, None), (68.47, None, None), (68.05, None, None), (47.58, None, None), (34.4, None, None), (29.31, None, None), (26.22, None, None), (26.17, None, None), (21.08, None, None)] | 16 | 12 | 12 |
10.1021_jacs.4c01506 | O=C(Cc1ccc2c(c1)C(=O)c1ccccc1CO2)OCCCBr | 20 | 20 | [0.15105939 0.25683596 0.37198719 0.30410158] | [0.14802163 0.31601565 0.81080506 0.35820315] | 1H NMR | 400 MHz | CDCl3 | 8.10 (d, J = 2.4 Hz, 1H), 7.88 (dd, J = 7.7, 1.4 Hz, 1H), 7.55 (td, J = 7.4, 1.4 Hz, 1H), 7.50-7.32 (m, 3H), 7.02 (d, J = 8.4 Hz, 1H), 5.17 (s, 2H), 3.65 (s, 2H), 4.23 (t, J = 6.1 Hz, 2H), 3.41 (t, J = 6.5 Hz, 2H), 2.24-2.08 (m, 2H) | null | [('d', ['2.4Hz'], '1H', 8.1, 8.1), ('dd', ['7.7Hz', '1.4Hz'], '1H', 7.88, 7.88), ('td', ['7.4Hz', '1.4Hz'], '1H', 7.55, 7.55), ('m', [], '3H', 7.5, 7.32), ('d', ['8.4Hz'], '1H', 7.02, 7.02), ('s', [], '2H', 5.17, 5.17), ('s', [], '2H', 3.65, 3.65), ('t', ['6.1Hz'], '2H', 4.23, 4.23), ('t', ['6.5Hz'], '2H', 3.41, 3.41),... | 17 | 12 | 17 |
10.1021_jacs.4c01506 | O=C(Cc1ccc2c(c1)C(=O)c1ccccc1CO2)OCCCBr | 20 | 20 | [0.15105939 0.25683596 0.37198719 0.30410158] | [0.14802163 0.31601565 0.81080506 0.35820315] | 13C NMR | 101 MHz | CDCl3 | 190.94, 171.34, 160.62, 140.53, 136.38, 135.64, 132.92, 132.53, 129.60, 129.40, 127.94, 127.74, 125.26, 121.23, 73.75, 62.79, 40.27, 31.66, 29.43 | null | [(190.94, None, None), (171.34, None, None), (160.62, None, None), (140.53, None, None), (136.38, None, None), (135.64, None, None), (132.92, None, None), (132.53, None, None), (129.6, None, None), (129.4, None, None), (127.94, None, None), (127.74, None, None), (125.26, None, None), (121.23, None, None), (73.75, None,... | 19 | 19 | 19 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)(F)Br)cc1 | 21 | 21 | [0.15133554 0.17519533 0.28831078 0.21777346] | [0.1474693 0.26054689 0.7903692 0.27539064] | 1H NMR | 400 MHz | CDCl3 | 7.89 (s, 1H), 7.66-7.41 (m, 2H), 6.99-6.74 (m, 2H), 3.81 (s, 3H), 2.33 (d, J = 20.7 Hz, 3H) | null | [('s', [], '1H', 7.89, 7.89), ('m', [], '2H', 7.66, 7.41), ('m', [], '2H', 6.99, 6.74), ('s', [], '3H', 3.81, 3.81), ('d', ['20.7Hz'], '3H', 2.33, 2.33)] | 11 | 5 | 11 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)(F)Br)cc1 | 21 | 21 | [0.15133554 0.17519533 0.28831078 0.21777346] | [0.1474693 0.26054689 0.7903692 0.27539064] | 19F NMR | 377 MHz | CDCl3 | -106.99--107.40 (m) | null | [([-106.99, -107.4], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)(F)Br)cc1 | 21 | 21 | [0.15133554 0.17519533 0.28831078 0.21777346] | [0.1474693 0.26054689 0.7903692 0.27539064] | 13C NMR | 101 MHz | CDCl3 | 164.42 (d, J = 21.4 Hz), 157.30, 129.39, 122.07, 114.43, 99.36 (d, J = 265.1 Hz), 55.60, 29.31 (d, J = 21.8 Hz) | null | [(164.42, 'd', 21.4), (157.3, None, None), (129.39, None, None), (122.07, None, None), (114.43, None, None), (99.36, 'd', 265.1), (55.6, None, None), (29.31, 'd', 21.8)] | 10 | 8 | 8 |
10.1021_jacs.4c01506 | COc1ccc(NC([C@H](CC(C)(C)C)F)=O)cc1 | 23 | 23 | [0.15105939 0.15527344 0.30349957 0.20097657] | [0.14912627 0.24218752 0.84781045 0.31093751] | 1H NMR | 400 MHz | CDCl3 | 7.94 (d, J = 5.4 Hz, 1H), 7.50-7.41 (m, 2H), 6.92-6.81 (m, 2H), 5.17-4.99 (m, 1H), 3.79 (s, 3H), 2.14-1.92 (m, 1H), 1.83-1.68 (m, 1H), 1.03 (s, 9H) | null | [('d', ['5.4Hz'], '1H', 7.94, 7.94), ('m', [], '2H', 7.5, 7.41), ('m', [], '2H', 6.92, 6.81), ('m', [], '1H', 5.17, 4.99), ('s', [], '3H', 3.79, 3.79), ('m', [], '1H', 2.14, 1.92), ('m', [], '1H', 1.83, 1.68), ('s', [], '9H', 1.03, 1.03)] | 20 | 7 | 20 |
10.1021_jacs.4c01506 | COc1ccc(NC([C@H](CC(C)(C)C)F)=O)cc1 | 23 | 23 | [0.15105939 0.15527344 0.30349957 0.20097657] | [0.14912627 0.24218752 0.84781045 0.31093751] | 19F NMR | 377 MHz | CDCl3 | -182.07--182.40 (m) | null | [([-182.07, -182.4], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | COc1ccc(NC([C@H](CC(C)(C)C)F)=O)cc1 | 23 | 23 | [0.15105939 0.15527344 0.30349957 0.20097657] | [0.14912627 0.24218752 0.84781045 0.31093751] | 13C NMR | 101 MHz | CDCl3 | 168.62 (d, J = 18.2 Hz), 156.76, 129.94, 121.69, 114.23, 90.97 (d, J = 187.2 Hz), 55.49, 45.84 (d, J = 18.6 Hz), 30.20, 29.69 (d, J = 1.0 Hz) | null | [(168.62, 'd', 18.2), (156.76, None, None), (129.94, None, None), (121.69, None, None), (114.23, None, None), (90.97, 'd', 187.2), (55.49, None, None), (45.84, 'd', 18.6), (30.2, None, None), (29.69, 'd', 1.0)] | 14 | 10 | 10 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccc(C(C)(C)C)cc1 | 24 | 24 | [0.15133554 0.38671879 0.29714789 0.43281251] | [0.14912627 0.47343753 0.84836274 0.54296879] | 1H NMR | 400 MHz | CDCl3 | 7.99 (d, J = 5.8 Hz, 1H), 7.52-7.42 (m, 2H), 7.40-7.31 (m, 2H), 5.18-4.99 (m, 1H), 2.15-1.91 (m, 1H), 1.83-1.68 (m, 1H), 1.31 (s, 9H), 1.04 (d, J = 0.6 Hz, 9H) | null | [('d', ['5.8Hz'], '1H', 7.99, 7.99), ('m', [], '2H', 7.52, 7.42), ('m', [], '2H', 7.4, 7.31), ('m', [], '1H', 5.18, 4.99), ('m', [], '1H', 2.15, 1.91), ('m', [], '1H', 1.83, 1.68), ('s', [], '9H', 1.31, 1.31), ('d', ['0.6Hz'], '9H', 1.04, 1.04)] | 26 | 7 | 26 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccc(C(C)(C)C)cc1 | 24 | 24 | [0.15133554 0.38671879 0.29714789 0.43281251] | [0.14912627 0.47343753 0.84836274 0.54296879] | 19F NMR | 377 MHz | CDCl3 | -181.91--182.24 (m) | null | [([-181.91, -182.24], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccc(C(C)(C)C)cc1 | 24 | 24 | [0.15133554 0.38671879 0.29714789 0.43281251] | [0.14912627 0.47343753 0.84836274 0.54296879] | 13C NMR | 101 MHz | CDCl3 | 168.72 (d, J = 18.1 Hz), 147.90, 134.21, 125.95, 119.71, 90.98 (d, J = 187.4 Hz), 45.82 (d, J = 18.6 Hz), 34.45, 31.36, 30.20, 29.71 | null | [(168.72, 'd', 18.1), (147.9, None, None), (134.21, None, None), (125.95, None, None), (119.71, None, None), (90.98, 'd', 187.4), (45.82, 'd', 18.6), (34.45, None, None), (31.36, None, None), (30.2, None, None), (29.71, None, None)] | 17 | 11 | 11 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccc(F)cc1 | 25 | 25 | [0.15078323 0.62734376 0.29217701 0.67421876] | [0.14857395 0.71406254 0.84836274 0.78437504] | 1H NMR | 400 MHz | CDCl3 | 8.02 (d, J = 2.7 Hz, 1H), 7.56-7.44 (m, 2H), 7.09-6.96 (m, 2H), 5.18-5.00 (m, 1H), 2.12-1.91 (m, 1H), 1.83-1.69 (m, 1H), 1.03 (s, 9H) | null | [('d', ['2.7Hz'], '1H', 8.02, 8.02), ('m', [], '2H', 7.56, 7.44), ('m', [], '2H', 7.09, 6.96), ('m', [], '1H', 5.18, 5.0), ('m', [], '1H', 2.12, 1.91), ('m', [], '1H', 1.83, 1.69), ('s', [], '9H', 1.03, 1.03)] | 17 | 6 | 17 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccc(F)cc1 | 25 | 25 | [0.15078323 0.62734376 0.29217701 0.67421876] | [0.14857395 0.71406254 0.84836274 0.78437504] | 19F NMR | 377 MHz | CDCl3 | -117.16--117.23 (m),-182.16--182.49 (m) | null | [([-117.16, -117.23], 'm', None), ([-182.16, -182.49], 'm', None)] | 2 | 2 | 2 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccc(Cl)cc1 | 27 | 27 | [0.15105939 0.0897461 0.29466246 0.13720704] | [0.14857395 0.17705079 0.84781045 0.24726563] | 1H NMR | 400 MHz | CDCl3 | 8.03 (d, J = 5.1 Hz, 1H), 7.55-7.47 (m, 2H), 7.34-7.26 (m, 2H), 5.17-4.99 (m, 1H), 2.11-1.91 (m, 1H), 1.85-1.68 (m, 1H), 1.03 (s, 9H) | null | [('d', ['5.1Hz'], '1H', 8.03, 8.03), ('m', [], '2H', 7.55, 7.47), ('m', [], '2H', 7.34, 7.26), ('m', [], '1H', 5.17, 4.99), ('m', [], '1H', 2.11, 1.91), ('m', [], '1H', 1.85, 1.68), ('s', [], '9H', 1.03, 1.03)] | 17 | 6 | 17 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccc(Cl)cc1 | 27 | 27 | [0.15105939 0.0897461 0.29466246 0.13720704] | [0.14857395 0.17705079 0.84781045 0.24726563] | 19F NMR | 377 MHz | CDCl3 | -182.08--182.41 (m) | null | [([-182.08, -182.41], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccc(Cl)cc1 | 27 | 27 | [0.15105939 0.0897461 0.29466246 0.13720704] | [0.14857395 0.17705079 0.84781045 0.24726563] | 13C NMR | 101 MHz | CDCl3 | 168.89 (d, J = 18.3 Hz), 135.41, 129.91, 129.15, 121.16, 90.92 (d, J = 187.4 Hz), 45.79 (d, J = 18.6 Hz), 30.20, 29.67 (d, J = 1.0 Hz) | null | [(168.89, 'd', 18.3), (135.41, None, None), (129.91, None, None), (129.15, None, None), (121.16, None, None), (90.92, 'd', 187.4), (45.79, 'd', 18.6), (30.2, None, None), (29.67, 'd', 1.0)] | 13 | 9 | 9 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccccc1 | 28 | 28 | [0.15105939 0.36132816 0.27063657 0.40351563] | [0.14912627 0.44570314 0.84836274 0.51601564] | 1H NMR | 400 MHz | CDCl3 | 8.01 (d, J = 2.0 Hz, 1H), 7.60-7.53 (m, 2H), 7.41-7.30 (m, 2H), 7.18-7.11 (m, 1H), 5.18-5.00 (m, 1H), 2.12-1.94 (m, 1H), 1.84-1.70 (m, 1H), 1.04 (d, J = 0.7 Hz, 9H) | null | [('d', ['2.0Hz'], '1H', 8.01, 8.01), ('m', [], '2H', 7.6, 7.53), ('m', [], '2H', 7.41, 7.3), ('m', [], '1H', 7.18, 7.11), ('m', [], '1H', 5.18, 5.0), ('m', [], '1H', 2.12, 1.94), ('m', [], '1H', 1.84, 1.7), ('d', ['0.7Hz'], '9H', 1.04, 1.04)] | 18 | 7 | 18 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccccc1 | 28 | 28 | [0.15105939 0.36132816 0.27063657 0.40351563] | [0.14912627 0.44570314 0.84836274 0.51601564] | 19F NMR | 377 MHz | CDCl3 | -181.89--182.23 (m) | null | [([-181.89, -182.23], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1ccccc1 | 28 | 28 | [0.15105939 0.36132816 0.27063657 0.40351563] | [0.14912627 0.44570314 0.84836274 0.51601564] | 13C NMR | 101 MHz | CDCl3 | 168.82 (d, J = 18.1 Hz), 136.83, 129.14, 124.89, 119.89, 90.97 (d, J = 187.3 Hz), 45.83 (d, J = 18.6 Hz), 30.20, 29.68 | null | [(168.82, 'd', 18.1), (136.83, None, None), (129.14, None, None), (124.89, None, None), (119.89, None, None), (90.97, 'd', 187.3), (45.83, 'd', 18.6), (30.2, None, None), (29.68, None, None)] | 13 | 9 | 9 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1cccc(C(C)(C)C)c1 | 29 | 29 | [0.15078323 0.62968753 0.29714789 0.67187507] | [0.14912627 0.71406254 0.84836274 0.78437504] | 1H NMR | 400 MHz | CDCl3 | 7.99 (d, J = 5.8 Hz, 1H), 7.53 (t, J = 1.9 Hz, 1H), 7.41-7.34 (m, 1H), 7.23 (d, J = 9.0 Hz, 1H), 7.17-7.11 (m, 1H), 5.14-4.96 (m, 1H), 2.12-1.90 (m, 1H), 1.82-1.66 (m, 1H), 1.28 (s, 9H), 1.00 (s, 9H) | null | [('d', ['5.8Hz'], '1H', 7.99, 7.99), ('t', ['1.9Hz'], '1H', 7.53, 7.53), ('m', [], '1H', 7.41, 7.34), ('d', ['9.0Hz'], '1H', 7.23, 7.23), ('m', [], '1H', 7.17, 7.11), ('m', [], '1H', 5.14, 4.96), ('m', [], '1H', 2.12, 1.9), ('m', [], '1H', 1.82, 1.66), ('s', [], '9H', 1.28, 1.28), ('s', [], '9H', 1.0, 1.0)] | 26 | 9 | 26 |
10.1021_jacs.4c01506 | CC(C)(C)C[C@H](F)C(=O)Nc1cccc(C(C)(C)C)c1 | 29 | 29 | [0.15078323 0.62968753 0.29714789 0.67187507] | [0.14912627 0.71406254 0.84836274 0.78437504] | 19F NMR | 377 MHz | CDCl3 | -181.67--182.00 (m) | null | [([-181.67, -182.0], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | COc1cccc(NC([C@H](CC(C)(C)C)F)=O)c1 | 31 | 31 | [0.15078323 0.09282227 0.30349957 0.13496094] | [0.14857395 0.17675783 0.84836274 0.24707033] | 1H NMR | 400 MHz | CDCl3 | 8.03 (d, J = 5.4 Hz, 1H), 7.35 (t, J = 2.2 Hz, 1H), 7.23 (t, J = 8.2 Hz, 1H), 7.02 (dd, J = 8.0, 1.2 Hz, 1H), 6.70 (dd, J = 8.2, 2.0 Hz, 1H), 5.17-4.99 (m, 1H), 3.80 (s, 3H), 2.13-1.92 (m, 1H), 1.85-1.69 (m, 1H), 1.03 (s, 9H) | null | [('d', ['5.4Hz'], '1H', 8.03, 8.03), ('t', ['2.2Hz'], '1H', 7.35, 7.35), ('t', ['8.2Hz'], '1H', 7.23, 7.23), ('dd', ['8.0Hz', '1.2Hz'], '1H', 7.02, 7.02), ('dd', ['8.2Hz', '2.0Hz'], '1H', 6.7, 6.7), ('m', [], '1H', 5.17, 4.99), ('s', [], '3H', 3.8, 3.8), ('m', [], '1H', 2.13, 1.92), ('m', [], '1H', 1.85, 1.69), ('s', [... | 20 | 9 | 20 |
10.1021_jacs.4c01506 | COc1cccc(NC([C@H](CC(C)(C)C)F)=O)c1 | 31 | 31 | [0.15078323 0.09282227 0.30349957 0.13496094] | [0.14857395 0.17675783 0.84836274 0.24707033] | 19F NMR | 377 MHz | CDCl3 | -181.85--182.19 (m) | null | [([-181.85, -182.19], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | COc1cccc(NC([C@H](CC(C)(C)C)F)=O)c1 | 31 | 31 | [0.15078323 0.09282227 0.30349957 0.13496094] | [0.14857395 0.17675783 0.84836274 0.24707033] | 13C NMR | 101 MHz | CDCl3 | 168.87 (d, J = 18.1 Hz), 160.21, 138.05, 129.80, 111.99, 110.86, 105.48, 90.92 (d, J = 187.5 Hz), 55.33, 45.83 (d, J = 18.8 Hz), 30.20, 29.67 (d, J = 1.0 Hz) | null | [(168.87, 'd', 18.1), (160.21, None, None), (138.05, None, None), (129.8, None, None), (111.99, None, None), (110.86, None, None), (105.48, None, None), (90.92, 'd', 187.5), (55.33, None, None), (45.83, 'd', 18.8), (30.2, None, None), (29.67, 'd', 1.0)] | 14 | 12 | 12 |
10.1021_jacs.4c01506 | CC(C)c1cccc(NC([C@H](CC(C)(C)C)F)=O)c1 | 32 | 32 | [0.15078323 0.39062504 0.29880486 0.43046878] | [0.14912627 0.47343753 0.84725811 0.54218754] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 5.5 Hz, 1H), 7.44 (t, J = 1.8 Hz, 1H), 7.41-7.35 (m, 1H), 7.30-7.21 (m, 1H), 7.02 (d, J = 7.7 Hz, 1H), 5.17-4.99 (m, 1H), 2.96-2.84 (m, 1H), 2.12-1.94 (m, 1H), 1.83-1.69 (m, 1H), 1.25 (d, J = 6.9 Hz, 6H), 1.03 (d, J = 0.7 Hz, 9H) | null | [('d', ['5.5Hz'], '1H', 8.0, 8.0), ('t', ['1.8Hz'], '1H', 7.44, 7.44), ('m', [], '1H', 7.41, 7.35), ('m', [], '1H', 7.3, 7.21), ('d', ['7.7Hz'], '1H', 7.02, 7.02), ('m', [], '1H', 5.17, 4.99), ('m', [], '1H', 2.96, 2.84), ('m', [], '1H', 2.12, 1.94), ('m', [], '1H', 1.83, 1.69), ('d', ['6.9Hz'], '6H', 1.25, 1.25), ('d'... | 24 | 10 | 24 |
10.1021_jacs.4c01506 | CC(C)c1cccc(NC([C@H](CC(C)(C)C)F)=O)c1 | 32 | 32 | [0.15078323 0.39062504 0.29880486 0.43046878] | [0.14912627 0.47343753 0.84725811 0.54218754] | 19F NMR | 377 MHz | CDCl3 | -181.73--182.06 (m) | null | [([-181.73, -182.06], 'm', None)] | 1 | 1 | 1 |
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