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_acs.orglett.3c03688 | COc1ccc(CCC(=O)Nc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cccnc23)cc1 | 12 | 12 | [0.15064514 0.42421876 0.3938038 0.50390629] | [0.14691699 0.53437504 0.84946742 0.63945315] | 1H NMR | 400 MHz | CDCl3 | 9.89 (s, 1H), 8.88 (d, J = 8.0 Hz, 1H), 8.83 (dd, J = 4.2, 1.6 Hz, 1H), 8.09 (dd, J = 8.6, 1.6 Hz, 1H), 7.96 (s, 1H), 7.91 (s, 2H), 7.53 (d, J = 8.0 Hz, 1H), 7.49 (dd, J = 8.6, 4.2 Hz, 1H), 7.28-7.19 (m, 2H), 6.89-6.81 (m, 2H), 3.78 (s, 3H), 3.11 (t, J = 7.7 Hz, 2H), 2.89 (t, J = 7.7 Hz, 2H) | null | [('s', [], '1H', 9.89, 9.89), ('d', ['8.0Hz'], '1H', 8.88, 8.88), ('dd', ['4.2Hz', '1.6Hz'], '1H', 8.83, 8.83), ('dd', ['8.6Hz', '1.6Hz'], '1H', 8.09, 8.09), ('s', [], '1H', 7.96, 7.96), ('s', [], '2H', 7.91, 7.91), ('d', ['8.0Hz'], '1H', 7.53, 7.53), ('dd', ['8.6Hz', '4.2Hz'], '1H', 7.49, 7.49), ('m', [], '2H', 7.28, ... | 20 | 13 | 20 |
10.1021_acs.orglett.3c03688 | COc1ccc(CCC(=O)Nc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cccnc23)cc1 | 12 | 12 | [0.15064514 0.42421876 0.3938038 0.50390629] | [0.14691699 0.53437504 0.84946742 0.63945315] | 13C NMR | 101 MHz | CDCl3 | 171.2, 158.3, 148.5, 141.5, 138.4, 135.3, 133.6, 132.8, 132.3, 132.0, 130.7, 130.2, 129.5, 128.9, 125.9, 124.8, 122.5, 122.1, 121.5, 116.0, 114.1, 55.4, 40.2, 30.7 | null | [(171.2, None, None), (158.3, None, None), (148.5, None, None), (141.5, None, None), (138.4, None, None), (135.3, None, None), (133.6, None, None), (132.8, None, None), (132.3, None, None), (132.0, None, None), (130.7, None, None), (130.2, None, None), (129.5, None, None), (128.9, None, None), (125.9, None, None), (124... | 27 | 22 | 24 |
10.1021_acs.orglett.3c03688 | COc1ccc(CCC(=O)Nc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cccnc23)cc1 | 12 | 12 | [0.15064514 0.42421876 0.3938038 0.50390629] | [0.14691699 0.53437504 0.84946742 0.63945315] | 19F NMR | 376 MHz | CDCl3 | -62.72 | null | [(-62.72, None, None)] | 6 | 1 | 1 |
10.1021_acs.orglett.3c03688 | C(F)(F)(F)c1cc(-c2ccc(NC(=O)CCc3ccc(F)cc3)c3ncccc23)cc(C(F)(F)F)c1 | 12 | 12 | [0.15050707 0.73906253 0.37640576 0.81718753] | [0.14802163 0.84921881 0.84946742 0.89921878] | 1H NMR | 400 MHz | CDCl3 | 9.88 (s, 1H), 8.87 (d, J = 8.0 Hz, 1H), 8.83 (dd, J = 4.2, 1.6 Hz, 1H), 8.09 (dd, J = 8.6, 1.6 Hz, 1H), 7.96 (s, 1H), 7.91 (s, 2H), 7.53 (d, J = 8.0 Hz, 1H), 7.49 (dd, J = 8.6, 4.2 Hz, 1H), 7.28-7.25 (m, 2H), 7.01-6.95 (m, 2H), 3.14 (t, J = 7.6 Hz, 2H), 2.90 (t, J = 7.6 Hz, 2H) | null | [('s', [], '1H', 9.88, 9.88), ('d', ['8.0Hz'], '1H', 8.87, 8.87), ('dd', ['4.2Hz', '1.6Hz'], '1H', 8.83, 8.83), ('dd', ['8.6Hz', '1.6Hz'], '1H', 8.09, 8.09), ('s', [], '1H', 7.96, 7.96), ('s', [], '2H', 7.91, 7.91), ('d', ['8.0Hz'], '1H', 7.53, 7.53), ('dd', ['8.6Hz', '4.2Hz'], '1H', 7.49, 7.49), ('m', [], '2H', 7.28, ... | 17 | 12 | 17 |
10.1021_acs.orglett.3c03688 | C(F)(F)(F)c1cc(-c2ccc(NC(=O)CCc3ccc(F)cc3)c3ncccc23)cc(C(F)(F)F)c1 | 12 | 12 | [0.15050707 0.73906253 0.37640576 0.81718753] | [0.14802163 0.84921881 0.84946742 0.89921878] | 19F NMR | 376 MHz | CDCl3 | -61.82,-116.10 | null | [(-61.82, None, None), (-116.1, None, None)] | 7 | 2 | 2 |
10.1021_acs.orglett.3c03688 | C(F)(F)(F)c1cc(-c2ccc(NC(=O)CCc3ccc(OC)c(OC)c3)c3ncccc23)cc(C(F)(F)F)c1 | 13 | 13 | [0.1502309 0.25781252 0.39325148 0.33593754] | [0.1474693 0.36738282 0.85001971 0.45390628] | 1H NMR | 400 MHz | CDCl3 | 9.88 (s, 1H), 8.88 (d, J = 7.9 Hz, 1H), 8.83 (s, 1H), 8.09 (d, J = 8.6 Hz, 1H), 7.96 (s, 1H), 7.91 (s, 2H), 7.57-7.44 (m, 2H), 6.90-6.76 (m, 3H), 3.85 (d, J = 5.1 Hz, 6H), 3.12 (t, J = 7.3 Hz, 2H), 2.91 (t, J = 7.4 Hz, 2H) | null | [('s', [], '1H', 9.88, 9.88), ('d', ['7.9Hz'], '1H', 8.88, 8.88), ('s', [], '1H', 8.83, 8.83), ('d', ['8.6Hz'], '1H', 8.09, 8.09), ('s', [], '1H', 7.96, 7.96), ('s', [], '2H', 7.91, 7.91), ('m', [], '2H', 7.57, 7.44), ('m', [], '3H', 6.9, 6.76), ('d', ['5.1Hz'], '6H', 3.85, 3.85), ('t', ['7.3Hz'], '2H', 3.12, 3.12), ('... | 22 | 15 | 22 |
10.1021_acs.orglett.3c03688 | C(F)(F)(F)c1cc(-c2ccc(NC(=O)CCc3ccc(OC)c(OC)c3)c3ncccc23)cc(C(F)(F)F)c1 | 13 | 13 | [0.1502309 0.25781252 0.39325148 0.33593754] | [0.1474693 0.36738282 0.85001971 0.45390628] | 13C NMR | 101 MHz | CDCl3 | 171.2, 148.5, 141.5, 138.3, 135.3, 133.6, 133.3, 132.3, 132.0, 130.7, 130.2, 128.9, 125.9, 122.5, 120.4, 116.0, 111.9, 111.5, 56.0, 55.9, 40.3, 31.3 | null | [(171.2, None, None), (148.5, None, None), (141.5, None, None), (138.3, None, None), (135.3, None, None), (133.6, None, None), (133.3, None, None), (132.3, None, None), (132.0, None, None), (130.7, None, None), (130.2, None, None), (128.9, None, None), (125.9, None, None), (122.5, None, None), (120.4, None, None), (116... | 28 | 25 | 22 |
10.1021_acs.orglett.3c03688 | Br/C=C/c1ccccc1 | 14 | 14 | [0.14940243 0.16230469 0.23418346 0.19433596] | [0.14802163 0.21914064 0.84836274 0.28710939] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.27 (m, 5H), 7.12 (d, J = 14.0 Hz, 1H), 6.78 (d, J = 14.0 Hz, 1H) | null | [('m', [], '5H', 7.39, 7.27), ('d', ['14.0Hz'], '1H', 7.12, 7.12), ('d', ['14.0Hz'], '1H', 6.78, 6.78)] | 7 | 5 | 7 |
10.1021_acs.orglett.3c03688 | Br/C=C/c1ccccc1 | 14 | 14 | [0.14940243 0.16230469 0.23418346 0.19433596] | [0.14802163 0.21914064 0.84836274 0.28710939] | 13C NMR | 101 MHz | CDCl3 | 137.3, 136.0, 128.9, 128.4, 126.2, 106.6 | null | [(137.3, None, None), (136.0, None, None), (128.9, None, None), (128.4, None, None), (126.2, None, None), (106.6, None, None)] | 8 | 6 | 6 |
10.1021_acs.orglett.3c03688 | Cc1ccc(/C=C/Br)cc1 | 14 | 14 | [0.15105939 0.31054688 0.26566569 0.34726565] | [0.14802163 0.3667969 0.84725811 0.45429688] | 1H NMR | 400 MHz | CDCl3 | 7.17 (dd, J = 25.3, 7.9 Hz, 4H), 7.07 (d, J = 14.0 Hz, 1H), 6.71 (d, J = 14.0 Hz, 1H), 2.33 (s, 3H) | null | [('dd', ['25.3Hz', '7.9Hz'], '4H', 7.17, 7.17), ('d', ['14.0Hz'], '1H', 7.07, 7.07), ('d', ['14.0Hz'], '1H', 6.71, 6.71), ('s', [], '3H', 2.33, 2.33)] | 9 | 5 | 9 |
10.1021_acs.orglett.3c03688 | Cc1ccc(/C=C/Br)cc1 | 14 | 14 | [0.15105939 0.31054688 0.26566569 0.34726565] | [0.14802163 0.3667969 0.84725811 0.45429688] | 13C NMR | 101 MHz | CDCl3 | 138.4, 137.2, 133.3, 129.6, 126.2, 105.6, 21.4 | null | [(138.4, None, None), (137.2, None, None), (133.3, None, None), (129.6, None, None), (126.2, None, None), (105.6, None, None), (21.4, None, None)] | 9 | 7 | 7 |
10.1021_acs.orglett.3c03688 | C(C)(C)(C)c1ccc(/C=C/Br)cc1 | 14 | 14 | [0.15105939 0.47578129 0.26207561 0.51171879] | [0.1474693 0.53320316 0.85001971 0.62148439] | 1H NMR | 400 MHz | CDCl3 | 7.36 (d, J = 8.1 Hz, 2H), 7.25 (d, J = 8.4 Hz, 2H), 7.09 (d, J = 14.0 Hz, 1H), 6.73 (d, J = 14.0 Hz, 1H), 1.32 (s, 9H) | null | [('d', ['8.1Hz'], '2H', 7.36, 7.36), ('d', ['8.4Hz'], '2H', 7.25, 7.25), ('d', ['14.0Hz'], '1H', 7.09, 7.09), ('d', ['14.0Hz'], '1H', 6.73, 6.73), ('s', [], '9H', 1.32, 1.32)] | 15 | 5 | 15 |
10.1021_acs.orglett.3c03688 | C(C)(C)(C)c1ccc(/C=C/Br)cc1 | 14 | 14 | [0.15105939 0.47578129 0.26207561 0.51171879] | [0.1474693 0.53320316 0.85001971 0.62148439] | 13C NMR | 101 MHz | CDCl3 | 151.6, 137.1, 133.3, 126.0, 125.9, 105.8, 34.8, 31.3 | null | [(151.6, None, None), (137.1, None, None), (133.3, None, None), (126.0, None, None), (125.9, None, None), (105.8, None, None), (34.8, None, None), (31.3, None, None)] | 12 | 8 | 8 |
10.1021_acs.orglett.3c03688 | [C@@H](CCC)(CC(=O)Nc1ccc(I)c2cccnc12)c1ccc(F)cc1 | 21 | 21 | [0.15078323 0.29335939 0.27284583 0.3589844 ] | [0.14581235 0.38593751 0.85388599 0.62187503] | 1H NMR | 400 MHz | CDCl3 | 9.60 (s, 1H), 8.70 (d, J = 3.0 Hz, 1H), 8.47 (d, J = 8.3 Hz, 1H), 8.36-8.28 (m, 1H), 8.02 (d, J = 8.3 Hz, 1H), 7.49 (dd, J = 8.5, 4.2 Hz, 1H), 7.29-7.18 (m, 2H), 6.96 (t, J = 8.6 Hz, 2H), 3.32-3.24 (m, 1H), 2.80 (qd, J = 14.6, 7.4 Hz, 2H), 1.79-1.60 (m, 2H), 1.34-1.14 (m, 2H), 0.87 (t, J = 7.3 Hz, 3H) | null | [('s', [], '1H', 9.6, 9.6), ('d', ['3.0Hz'], '1H', 8.7, 8.7), ('d', ['8.3Hz'], '1H', 8.47, 8.47), ('m', [], '1H', 8.36, 8.28), ('d', ['8.3Hz'], '1H', 8.02, 8.02), ('dd', ['8.5Hz', '4.2Hz'], '1H', 7.49, 7.49), ('m', [], '2H', 7.29, 7.18), ('t', ['8.6Hz'], '2H', 6.96, 6.96), ('m', [], '1H', 3.32, 3.24), ('qd', ['14.6Hz',... | 20 | 13 | 20 |
10.1021_acs.orglett.3c03688 | [C@@H](CCC)(CC(=O)Nc1ccc(I)c2cccnc12)c1ccc(F)cc1 | 21 | 21 | [0.15078323 0.29335939 0.27284583 0.3589844 ] | [0.14581235 0.38593751 0.85388599 0.62187503] | 13C NMR | 101 MHz | CDCl3 | 170.4, 148.7, 140.8, 139.9, 138.9, 138.3, 135.3, 129.6, 129.1, 129.0, 123.2, 117.9, 115.6, 115.4, 89.3, 46.1, 41.8, 38.7, 20.6, 14.1 | null | [(170.4, None, None), (148.7, None, None), (140.8, None, None), (139.9, None, None), (138.9, None, None), (138.3, None, None), (135.3, None, None), (129.6, None, None), (129.1, None, None), (129.0, None, None), (123.2, None, None), (117.9, None, None), (115.6, None, None), (115.4, None, None), (89.3, None, None), (46.1... | 21 | 19 | 20 |
10.1021_acs.orglett.3c03688 | [C@@H](CCC)(CC(=O)Nc1ccc(I)c2cccnc12)c1ccc(F)cc1 | 21 | 21 | [0.15078323 0.29335939 0.27284583 0.3589844 ] | [0.14581235 0.38593751 0.85388599 0.62187503] | 19F NMR | 376 MHz | CDCl3 | -116.77 | null | [(-116.77, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.3c03688 | [C@H](CCC)(CC(=O)Nc1ccc(I)c2cccnc12)c1ccc(Br)cc1 | 21 | 21 | [0.15105939 0.64531253 0.273122 0.71093757] | [0.14691699 0.73828132 0.85057205 0.90078126] | 1H NMR | 400 MHz | CDCl3 | 9.60 (s, 1H), 8.72 (dd, J = 4.2, 1.5 Hz, 1H), 8.47 (d, J = 8.3 Hz, 1H), 8.34 (dd, J = 8.5, 1.5 Hz, 1H), 8.03 (d, J = 8.3 Hz, 1H), 7.51 (dd, J = 8.5, 4.2 Hz, 1H), 7.39 (d, J = 8.4 Hz, 2H), 7.15 (d, J = 8.4 Hz, 2H), 3.26 (dt, J = 9.1, 7.4 Hz, 1H), 2.80 (qd, J = 14.6, 7.4 Hz, 2H), 1.79-1.60 (m, 2H), 1.25-1.14 (m, 2H), 0.8... | null | [('s', [], '1H', 9.6, 9.6), ('dd', ['4.2Hz', '1.5Hz'], '1H', 8.72, 8.72), ('d', ['8.3Hz'], '1H', 8.47, 8.47), ('dd', ['8.5Hz', '1.5Hz'], '1H', 8.34, 8.34), ('d', ['8.3Hz'], '1H', 8.03, 8.03), ('dd', ['8.5Hz', '4.2Hz'], '1H', 7.51, 7.51), ('d', ['8.4Hz'], '2H', 7.39, 7.39), ('d', ['8.4Hz'], '2H', 7.15, 7.15), ('dt', ['9... | 20 | 13 | 20 |
10.1021_acs.orglett.3c03688 | [C@H](CCC)(CC(=O)Nc1ccc(I)c2cccnc12)c1ccc(Br)cc1 | 21 | 21 | [0.15105939 0.64531253 0.273122 0.71093757] | [0.14691699 0.73828132 0.85057205 0.90078126] | 13C NMR | 101 MHz | CDCl3 | 170.2, 148.8, 143.3, 140.8, 138.3, 135.3, 131.8, 129.7, 129.5, 123.3, 120.3, 118.0, 89.4, 45.9, 42.0, 38.5, 20.6, 14.1 | null | [(170.2, None, None), (148.8, None, None), (143.3, None, None), (140.8, None, None), (138.3, None, None), (135.3, None, None), (131.8, None, None), (129.7, None, None), (129.5, None, None), (123.3, None, None), (120.3, None, None), (118.0, None, None), (89.4, None, None), (45.9, None, None), (42.0, None, None), (38.5, ... | 21 | 19 | 18 |
10.1021_acs.orglett.3c03688 | [C@@H](CCC)(CC(=O)Nc1ccc(I)c2cccnc12)c1ccc(I)cc1 | 22 | 22 | [0.15078323 0.16367188 0.273122 0.22929689] | [0.1474693 0.25625001 0.84836274 0.36328129] | 1H NMR | 400 MHz | CDCl3 | 9.60 (s, 1H), 8.71 (dd, J = 4.2, 1.4 Hz, 1H), 8.46 (d, J = 8.3 Hz, 1H), 8.33 (dt, J = 8.5, 1.7 Hz, 1H), 8.02 (d, J = 8.3 Hz, 1H), 7.59 (d, J = 8.3 Hz, 2H), 7.51 (ddd, J = 8.5, 4.4, 1.7 Hz, 1H), 7.03 (d, J = 8.3 Hz, 2H), 3.24 (dt, J = 9.2, 7.4 Hz, 1H), 2.88-2.73 (m, 2H), 1.78-1.59 (m, 2H), 1.30-1.13 (m, 2H), 0.86 (t, J ... | null | [('s', [], '1H', 9.6, 9.6), ('dd', ['4.2Hz', '1.4Hz'], '1H', 8.71, 8.71), ('d', ['8.3Hz'], '1H', 8.46, 8.46), ('dt', ['8.5Hz', '1.7Hz'], '1H', 8.33, 8.33), ('d', ['8.3Hz'], '1H', 8.02, 8.02), ('d', ['8.3Hz'], '2H', 7.59, 7.59), ('ddd', ['8.5Hz', '4.4Hz', '1.7Hz'], '1H', 7.51, 7.51), ('d', ['8.3Hz'], '2H', 7.03, 7.03), ... | 20 | 13 | 20 |
10.1021_acs.orglett.3c03688 | [C@@H](CCC)(CC(=O)Nc1ccc(I)c2cccnc12)c1ccc(I)cc1 | 22 | 22 | [0.15078323 0.16367188 0.273122 0.22929689] | [0.1474693 0.25625001 0.84836274 0.36328129] | 13C NMR | 101 MHz | CDCl3 | 170.2, 148.8, 144.0, 140.8, 138.9, 138.3, 137.8, 135.3, 129.8, 123.3, 117.9, 91.8, 89.4, 45.8, 42.1, 38.4, 20.6, 14.1 | null | [(170.2, None, None), (148.8, None, None), (144.0, None, None), (140.8, None, None), (138.9, None, None), (138.3, None, None), (137.8, None, None), (135.3, None, None), (129.8, None, None), (123.3, None, None), (117.9, None, None), (91.8, None, None), (89.4, None, None), (45.8, None, None), (42.1, None, None), (38.4, N... | 21 | 19 | 18 |
10.1021_acs.orglett.3c03688 | c1(C(=O)OC)ccc([C@@H](CCC)CC(=O)Nc2ccc(I)c3cccnc23)cc1 | 22 | 22 | [0.15105939 0.49921879 0.273122 0.56171879] | [0.14636467 0.59062503 0.85167668 0.80625006] | 1H NMR | 400 MHz | CDCl3 | 9.63 (s, 1H), 8.69 (dd, J = 4.2, 1.4 Hz, 1H), 8.46 (d, J = 8.3 Hz, 1H), 8.33 (dd, J = 8.5, 1.4 Hz, 1H), 8.02 (d, J = 8.3 Hz, 1H), 7.95 (d, J = 8.2 Hz, 2H), 7.50 (dd, J = 8.5, 4.2 Hz, 1H), 7.36 (d, J = 8.3 Hz, 2H), 3.87 (s, 3H), 3.41-3.34 (m, 1H), 2.85 (qd, J = 14.7, 7.4 Hz, 2H), 1.83-1.65 (qdd, J = 13.6, 11.5, 5.7 Hz, ... | null | [('s', [], '1H', 9.63, 9.63), ('dd', ['4.2Hz', '1.4Hz'], '1H', 8.69, 8.69), ('d', ['8.3Hz'], '1H', 8.46, 8.46), ('dd', ['8.5Hz', '1.4Hz'], '1H', 8.33, 8.33), ('d', ['8.3Hz'], '1H', 8.02, 8.02), ('d', ['8.2Hz'], '2H', 7.95, 7.95), ('dd', ['8.5Hz', '4.2Hz'], '1H', 7.5, 7.5), ('d', ['8.3Hz'], '2H', 7.36, 7.36), ('s', [], ... | 23 | 14 | 23 |
10.1021_acs.orglett.3c03688 | c1(C(=O)OC)ccc([C@@H](CCC)CC(=O)Nc2ccc(I)c3cccnc23)cc1 | 22 | 22 | [0.15105939 0.49921879 0.273122 0.56171879] | [0.14636467 0.59062503 0.85167668 0.80625006] | 13C NMR | 101 MHz | CDCl3 | 170.1, 167.1, 149.9, 148.7, 140.8, 138.9, 138.3, 135.3, 130.1, 129.6, 128.6, 127.8, 123.2, 117.9, 89.4, 52.1, 45.6, 42.5, 38.4, 20.6, 14.1 | null | [(170.1, None, None), (167.1, None, None), (149.9, None, None), (148.7, None, None), (140.8, None, None), (138.9, None, None), (138.3, None, None), (135.3, None, None), (130.1, None, None), (129.6, None, None), (128.6, None, None), (127.8, None, None), (123.2, None, None), (117.9, None, None), (89.4, None, None), (52.1... | 23 | 21 | 21 |
10.1021_acs.orglett.3c03688 | c1(OCC)ccc([C@@H](CCC)CC(=O)Nc2ccc(I)c3cccnc23)cc1 | 23 | 23 | [0.15078323 0.09140625 0.273122 0.15410157] | [0.14802163 0.18222657 0.85167668 0.3994141 ] | 1H NMR | 400 MHz | CDCl3 | 9.61 (s, 1H), 8.69 (d, J = 3.0 Hz, 1H), 8.48 (d, J = 8.3 Hz, 1H), 8.30 (d, J = 8.5 Hz, 1H), 8.01 (d, J = 8.3 Hz, 1H), 7.48 (dd, J = 8.5, 4.2 Hz, 1H), 7.17 (d, J = 8.6 Hz, 2H), 6.80 (d, J = 8.5 Hz, 2H), 3.98-3.88 (m, 2H), 3.26-3.19 (m, 1H), 2.84-2.73 (m, 2H), 1.77-1.59 (m, 2H), 1.35 (t, J = 7.0 Hz, 3H), 1.28-1.17 (m, 2H... | null | [('s', [], '1H', 9.61, 9.61), ('d', ['3.0Hz'], '1H', 8.69, 8.69), ('d', ['8.3Hz'], '1H', 8.48, 8.48), ('d', ['8.5Hz'], '1H', 8.3, 8.3), ('d', ['8.3Hz'], '1H', 8.01, 8.01), ('dd', ['8.5Hz', '4.2Hz'], '1H', 7.48, 7.48), ('d', ['8.6Hz'], '2H', 7.17, 7.17), ('d', ['8.5Hz'], '2H', 6.8, 6.8), ('m', [], '2H', 3.98, 3.88), ('m... | 25 | 15 | 25 |
10.1021_acs.orglett.3c03688 | c1(OCC)ccc([C@@H](CCC)CC(=O)Nc2ccc(I)c3cccnc23)cc1 | 23 | 23 | [0.15078323 0.09140625 0.273122 0.15410157] | [0.14802163 0.18222657 0.85167668 0.3994141 ] | 13C NMR | 101 MHz | CDCl3 | 170.8, 157.6, 148.6, 140.7, 138.9, 138.3, 136.1, 135.5, 129.6, 128.5, 123.1, 117.9, 114.6, 89.1, 63.4, 46.3, 41.8, 38.7, 20.7, 15.0, 14.1 | null | [(170.8, None, None), (157.6, None, None), (148.6, None, None), (140.7, None, None), (138.9, None, None), (138.3, None, None), (136.1, None, None), (135.5, None, None), (129.6, None, None), (128.5, None, None), (123.1, None, None), (117.9, None, None), (114.6, None, None), (89.1, None, None), (63.4, None, None), (46.3,... | 23 | 21 | 21 |
10.1021_acs.orglett.3c03688 | O(c1ccc([C@@H](CCC)CC(=O)Nc2ccc(I)c3cccnc23)cc1)C(F)(F)F | 24 | 24 | [0.15105939 0.29531251 0.27339817 0.35742191] | [0.14857395 0.38632815 0.84615348 0.43554691] | 1H NMR | 400 MHz | CDCl3 | 9.62 (s, 1H), 8.70 (dd, J = 4.2, 1.5 Hz, 1H), 8.47 (d, J = 8.3 Hz, 1H), 8.33 (dd, J = 8.5, 1.5 Hz, 1H), 8.02 (d, J = 8.3 Hz, 1H), 7.50 (dd, J = 8.5, 4.2 Hz, 1H), 7.31-7.27 (m, 2H), 7.12 (d, J = 8.0 Hz, 2H), 3.36-3.28 (m, 1H), 2.81 (qd, J = 14.7, 7.4 Hz, 2H), 1.81-1.62 (m, 2H), 1.30-1.15 (m, 2H), 0.88 (t, J = 7.3 Hz, 3H... | null | [('s', [], '1H', 9.62, 9.62), ('dd', ['4.2Hz', '1.5Hz'], '1H', 8.7, 8.7), ('d', ['8.3Hz'], '1H', 8.47, 8.47), ('dd', ['8.5Hz', '1.5Hz'], '1H', 8.33, 8.33), ('d', ['8.3Hz'], '1H', 8.02, 8.02), ('dd', ['8.5Hz', '4.2Hz'], '1H', 7.5, 7.5), ('m', [], '2H', 7.31, 7.27), ('d', ['8.0Hz'], '2H', 7.12, 7.12), ('m', [], '1H', 3.3... | 20 | 13 | 20 |
10.1021_acs.orglett.3c03688 | O(c1ccc([C@@H](CCC)CC(=O)Nc2ccc(I)c3cccnc23)cc1)C(F)(F)F | 24 | 24 | [0.15105939 0.29531251 0.27339817 0.35742191] | [0.14857395 0.38632815 0.84615348 0.43554691] | 13C NMR | 101 MHz | CDCl3 | 170.2, 148.7, 143.1, 140.8, 138.9, 138.3, 135.3, 129.7, 128.9, 123.2, 121.2, 117.9, 89.4, 45.9, 41.9, 38.5, 20.6, 14.1 | null | [(170.2, None, None), (148.7, None, None), (143.1, None, None), (140.8, None, None), (138.9, None, None), (138.3, None, None), (135.3, None, None), (129.7, None, None), (128.9, None, None), (123.2, None, None), (121.2, None, None), (117.9, None, None), (89.4, None, None), (45.9, None, None), (41.9, None, None), (38.5, ... | 22 | 20 | 18 |
10.1021_acs.orglett.3c03688 | O(c1ccc([C@@H](CCC)CC(=O)Nc2ccc(I)c3cccnc23)cc1)C(F)(F)F | 24 | 24 | [0.15105939 0.29531251 0.27339817 0.35742191] | [0.14857395 0.38632815 0.84615348 0.43554691] | 19F NMR | 376 MHz | CDCl3 | -57.87 | null | [(-57.87, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.3c03688 | Cc1ccc([C@H](CCC)CC(=O)Nc2ccc(I)c3cccnc23)cc1 | 24 | 24 | [0.15105939 0.66640626 0.27339817 0.72734378] | [0.14802163 0.75703129 0.84670582 0.80625006] | 1H NMR | 400 MHz | CDCl3 | 9.65 (s, 1H), 8.70 (dd, J = 4.2, 1.5 Hz, 1H), 8.50 (d, J = 8.3 Hz, 1H), 8.32 (dd, J = 8.5, 1.5 Hz, 1H), 8.02 (d, J = 8.3 Hz, 1H), 7.49 (dd, J = 8.5, 4.2 Hz, 1H), 7.16 (d, J = 8.0 Hz, 2H), 7.08 (d, J = 7.9 Hz, 2H), 3.29-3.21 (m, 1H), 2.86-2.76 (m, 2H), 2.27 (s, 3H), 1.78-1.61 (m, 2H), 1.31-1.15 (m, 2H), 0.86 (t, J = 7.3... | null | [('s', [], '1H', 9.65, 9.65), ('dd', ['4.2Hz', '1.5Hz'], '1H', 8.7, 8.7), ('d', ['8.3Hz'], '1H', 8.5, 8.5), ('dd', ['8.5Hz', '1.5Hz'], '1H', 8.32, 8.32), ('d', ['8.3Hz'], '1H', 8.02, 8.02), ('dd', ['8.5Hz', '4.2Hz'], '1H', 7.49, 7.49), ('d', ['8.0Hz'], '2H', 7.16, 7.16), ('d', ['7.9Hz'], '2H', 7.08, 7.08), ('m', [], '1... | 23 | 14 | 23 |
10.1021_acs.orglett.3c03688 | Cc1ccc([C@H](CCC)CC(=O)Nc2ccc(I)c3cccnc23)cc1 | 24 | 24 | [0.15105939 0.66640626 0.27339817 0.72734378] | [0.14802163 0.75703129 0.84670582 0.80625006] | 13C NMR | 101 MHz | CDCl3 | 170.7, 148.6, 141.2, 140.7, 139.0, 138.3, 136.0, 135.5, 129.6, 129.4, 127.5, 123.1, 117.9, 89.2, 46.1, 42.1, 38.7, 21.1, 20.7, 14.1 | null | [(170.7, None, None), (148.6, None, None), (141.2, None, None), (140.7, None, None), (139.0, None, None), (138.3, None, None), (136.0, None, None), (135.5, None, None), (129.6, None, None), (129.4, None, None), (127.5, None, None), (123.1, None, None), (117.9, None, None), (89.2, None, None), (46.1, None, None), (42.1,... | 22 | 20 | 20 |
10.1021_acs.orglett.3c03688 | c1(C(=O)OC)cccc([C@@H](CCC)CC(=O)Nc2ccc(I)c3cccnc23)c1 | 25 | 25 | [0.15133554 0.55078129 0.31095588 0.60078129] | [0.14857395 0.62734376 0.84725811 0.67734381] | 1H NMR | 400 MHz | CDCl3 | 9.63 (s, 1H), 8.68 (d, J = 3.1 Hz, 1H), 8.46 (d, J = 8.3 Hz, 1H), 8.32 (d, J = 7.8 Hz, 1H), 8.01 (d, J = 8.3 Hz, 1H), 7.98 (s, 1H), 7.84 (d, J = 7.7 Hz, 1H), 7.51-7.46 (m, 2H), 7.33 (t, J = 7.7 Hz, 1H), 3.89 (s, 3H), 3.36 (dt, J = 14.4, 7.4 Hz, 1H), 2.91-2.80 (m, 2H), 1.83-1.66 (m, 2H), 1.22-1.17 (dd, J = 13.6, 8.5 Hz,... | null | [('s', [], '1H', 9.63, 9.63), ('d', ['3.1Hz'], '1H', 8.68, 8.68), ('d', ['8.3Hz'], '1H', 8.46, 8.46), ('d', ['7.8Hz'], '1H', 8.32, 8.32), ('d', ['8.3Hz'], '1H', 8.01, 8.01), ('s', [], '1H', 7.98, 7.98), ('d', ['7.7Hz'], '1H', 7.84, 7.84), ('m', [], '2H', 7.51, 7.46), ('t', ['7.7Hz'], '1H', 7.33, 7.33), ('s', [], '3H', ... | 23 | 16 | 23 |
10.1021_acs.orglett.3c03688 | c1(C(=O)OC)cccc([C@@H](CCC)CC(=O)Nc2ccc(I)c3cccnc23)c1 | 25 | 25 | [0.15133554 0.55078129 0.31095588 0.60078129] | [0.14857395 0.62734376 0.84725811 0.67734381] | 13C NMR | 101 MHz | CDCl3 | 170.2, 167.3, 148.7, 144.8, 140.8, 138.9, 138.3, 135.3, 132.8, 130.6, 129.6, 128.7, 128.4, 127.9, 123.2, 117.9, 89.3, 52.2, 45.7, 42.3, 38.5, 20.6, 14.1 | null | [(170.2, None, None), (167.3, None, None), (148.7, None, None), (144.8, None, None), (140.8, None, None), (138.9, None, None), (138.3, None, None), (135.3, None, None), (132.8, None, None), (130.6, None, None), (129.6, None, None), (128.7, None, None), (128.4, None, None), (127.9, None, None), (123.2, None, None), (117... | 23 | 23 | 23 |
10.1021_acs.orglett.3c03688 | COc1cccc([C@H](CCC)CC(=O)Nc2ccc(I)c3cccnc23)c1 | 26 | 26 | [0.15105939 0.08808594 0.29355781 0.13847657] | [0.14802163 0.16367188 0.84615348 0.21367189] | 1H NMR | 400 MHz | CDCl3 | 9.64 (s, 1H), 8.70 (d, J = 3.0 Hz, 1H), 8.50 (d, J = 8.3 Hz, 1H), 8.32 (d, J = 7.6 Hz, 1H), 8.02 (d, J = 8.3 Hz, 1H), 7.49 (dd, J = 8.5, 4.2 Hz, 1H), 7.19 (t, J = 7.9 Hz, 1H), 6.87 (d, J = 7.6 Hz, 1H), 6.83 (s, 1H), 6.70 (dd, J = 8.1, 1.9 Hz, 1H), 3.76 (s, 3H), 3.30-3.22 (m, 1H), 2.82 (d, J = 7.4 Hz, 2H), 1.79-1.62 (m,... | null | [('s', [], '1H', 9.64, 9.64), ('d', ['3.0Hz'], '1H', 8.7, 8.7), ('d', ['8.3Hz'], '1H', 8.5, 8.5), ('d', ['7.6Hz'], '1H', 8.32, 8.32), ('d', ['8.3Hz'], '1H', 8.02, 8.02), ('dd', ['8.5Hz', '4.2Hz'], '1H', 7.49, 7.49), ('t', ['7.9Hz'], '1H', 7.19, 7.19), ('d', ['7.6Hz'], '1H', 6.87, 6.87), ('s', [], '1H', 6.83, 6.83), ('d... | 23 | 16 | 23 |
10.1021_acs.orglett.3c03688 | CC(=O)c1cccc([C@H](CCC)CC(=O)Nc2ccc(I)c3cccnc23)c1 | 26 | 26 | [0.14995474 0.42500001 0.28692998 0.48671876] | [0.14802163 0.51562504 0.84725811 0.56562504] | 1H NMR | 400 MHz | CDCl3 | 9.64 (s, 1H), 8.68 (dd, J = 4.2, 1.4 Hz, 1H), 8.44 (d, J = 8.3 Hz, 1H), 8.31 (dd, J = 8.5, 1.4 Hz, 1H), 8.00 (d, J = 8.3 Hz, 1H), 7.89 (s, 1H), 7.73 (d, J = 7.7 Hz, 1H), 7.48 (dd, J = 8.5, 4.3 Hz, 2H), 7.36 (d, J = 7.6 Hz, 1H), 3.37 (dt, J = 14.8, 7.5 Hz, 1H), 2.85 (qd, J = 14.7, 7.4 Hz, 2H), 2.55 (s, 3H), 1.82-1.65 (m... | null | [('s', [], '1H', 9.64, 9.64), ('dd', ['4.2Hz', '1.4Hz'], '1H', 8.68, 8.68), ('d', ['8.3Hz'], '1H', 8.44, 8.44), ('dd', ['8.5Hz', '1.4Hz'], '1H', 8.31, 8.31), ('d', ['8.3Hz'], '1H', 8.0, 8.0), ('s', [], '1H', 7.89, 7.89), ('d', ['7.7Hz'], '1H', 7.73, 7.73), ('dd', ['8.5Hz', '4.3Hz'], '2H', 7.48, 7.48), ('d', ['7.6Hz'], ... | 23 | 16 | 23 |
10.1021_acs.orglett.3c03688 | CC(=O)c1cccc([C@H](CCC)CC(=O)Nc2ccc(I)c3cccnc23)c1 | 26 | 26 | [0.14995474 0.42500001 0.28692998 0.48671876] | [0.14802163 0.51562504 0.84725811 0.56562504] | 13C NMR | 101 MHz | CDCl3 | 198.4, 170.2, 148.8, 148.7, 145.0, 140.8, 138.9, 137.5, 135.2, 129.6, 127.0, 118.0, 89.4, 45.6, 38.5, 26.8, 26.8, 20.7, 14.0 | null | [(198.4, None, None), (170.2, None, None), (148.8, None, None), (148.7, None, None), (145.0, None, None), (140.8, None, None), (138.9, None, None), (137.5, None, None), (135.2, None, None), (129.6, None, None), (127.0, None, None), (118.0, None, None), (89.4, None, None), (45.6, None, None), (38.5, None, None), (26.8, ... | 23 | 23 | 19 |
10.1021_acs.orglett.3c03688 | COc1cc(OC)cc([C@H](CCC)CC(=O)Nc2ccc(I)c3cccnc23)c1 | 26 | 26 | [0.15105939 0.77421878 0.29355781 0.82421882] | [0.1474693 0.84921881 0.84725811 0.89921878] | 1H NMR | 400 MHz | CDCl3 | 9.65 (s, 1H), 8.70 (d, J = 3.1 Hz, 1H), 8.50 (d, J = 8.3 Hz, 1H), 8.33 (d, J = 8.3 Hz, 1H), 8.03 (d, J = 8.3 Hz, 1H), 7.50 (dd, J = 8.5, 4.2 Hz, 1H), 6.44 (d, J = 1.9 Hz, 2H), 6.26 (s, 1H), 3.74 (s, 6H), 3.25-3.18 (m, 1H), 2.80 (d, J = 7.3 Hz, 2H), 1.73-7.63 (m, 2H), 1.26-1.22 (m, 2H), 0.87 (t, J = 7.3 Hz, 3H) | null | [('s', [], '1H', 9.65, 9.65), ('d', ['3.1Hz'], '1H', 8.7, 8.7), ('d', ['8.3Hz'], '1H', 8.5, 8.5), ('d', ['8.3Hz'], '1H', 8.33, 8.33), ('d', ['8.3Hz'], '1H', 8.03, 8.03), ('dd', ['8.5Hz', '4.2Hz'], '1H', 7.5, 7.5), ('d', ['1.9Hz'], '2H', 6.44, 6.44), ('s', [], '1H', 6.26, 6.26), ('s', [], '6H', 3.74, 3.74), ('m', [], '1... | 25 | 14 | 25 |
10.1021_acs.orglett.3c03688 | COc1cc(OC)cc([C@H](CCC)CC(=O)Nc2ccc(I)c3cccnc23)c1 | 26 | 26 | [0.15105939 0.77421878 0.29355781 0.82421882] | [0.1474693 0.84921881 0.84725811 0.89921878] | 13C NMR | 101 MHz | CDCl3 | 170.7, 161.0, 148.7, 146.8, 140.7, 139.0, 138.3, 135.5, 129.6, 123.2, 117.9, 105.8, 98.4, 89.2, 55.4, 46.0, 43.0, 38.5, 20.7, 14.2 | null | [(170.7, None, None), (161.0, None, None), (148.7, None, None), (146.8, None, None), (140.7, None, None), (139.0, None, None), (138.3, None, None), (135.5, None, None), (129.6, None, None), (123.2, None, None), (117.9, None, None), (105.8, None, None), (98.4, None, None), (89.2, None, None), (55.4, None, None), (46.0, ... | 23 | 20 | 20 |
10.1021_acs.orglett.3c03688 | Cc1cc(C)cc([C@H](CCC)CC(=O)Nc2ccc(I)c3cccnc23)c1 | 27 | 27 | [0.15105939 0.29140626 0.28969158 0.34218751] | [0.14802163 0.36718754 0.84615348 0.41718751] | 1H NMR | 400 MHz | CDCl3 | 9.64 (s, 1H), 8.70 (dd, J = 4.2, 1.6 Hz, 1H), 8.51 (d, J = 8.3 Hz, 1H), 8.33 (dd, J = 8.5, 1.5 Hz, 1H), 8.02 (d, J = 8.3 Hz, 1H), 7.50 (dd, J = 8.5, 4.2 Hz, 1H), 6.88 (s, 2H), 6.78 (s, 1H), 3.23-3.16 (m, 1H), 2.81 (d, J = 7.4 Hz, 2H), 2.25 (s, 6H), 1.77-1.60 (m, 2H), 1.30-1.16 (m, 2H), 0.86 (t, J = 7.3 Hz, 3H) | null | [('s', [], '1H', 9.64, 9.64), ('dd', ['4.2Hz', '1.6Hz'], '1H', 8.7, 8.7), ('d', ['8.3Hz'], '1H', 8.51, 8.51), ('dd', ['8.5Hz', '1.5Hz'], '1H', 8.33, 8.33), ('d', ['8.3Hz'], '1H', 8.02, 8.02), ('dd', ['8.5Hz', '4.2Hz'], '1H', 7.5, 7.5), ('s', [], '2H', 6.88, 6.88), ('s', [], '1H', 6.78, 6.78), ('m', [], '1H', 3.23, 3.16... | 25 | 14 | 25 |
10.1021_acs.orglett.3c03688 | Cc1cc(C)cc([C@H](CCC)CC(=O)Nc2ccc(I)c3cccnc23)c1 | 27 | 27 | [0.15105939 0.29140626 0.28969158 0.34218751] | [0.14802163 0.36718754 0.84615348 0.41718751] | 13C NMR | 101 MHz | CDCl3 | 170.9, 148.6, 144.3, 140.7, 139.0, 138.3, 138.0, 135.5, 129.6, 128.2, 125.4, 123.2, 117.9, 89.1, 46.1, 42.5, 38.7, 21.5, 20.8, 14.2 | null | [(170.9, None, None), (148.6, None, None), (144.3, None, None), (140.7, None, None), (139.0, None, None), (138.3, None, None), (138.0, None, None), (135.5, None, None), (129.6, None, None), (128.2, None, None), (125.4, None, None), (123.2, None, None), (117.9, None, None), (89.1, None, None), (46.1, None, None), (42.5,... | 23 | 20 | 20 |
10.1021_acs.orglett.3c03688 | c1(OC)cc([C@H](CCC)CC(=O)Nc2ccc(I)c3cccnc23)cc(OC)c1OC | 27 | 27 | [0.1502309 0.62890625 0.29328166 0.69140632] | [0.14802163 0.71953128 0.84615348 0.76953132] | 1H NMR | 400 MHz | CDCl3 | 9.58 (s, 1H), 8.68 (d, J = 3.2 Hz, 1H), 8.48 (d, J = 8.3 Hz, 1H), 8.31 (d, J = 8.3 Hz, 1H), 8.01 (d, J = 8.3 Hz, 1H), 7.48 (dd, J = 8.5, 4.2 Hz, 1H), 6.47 (s, 2H), 3.80 (s, 6H), 3.69 (s, 3H), 3.27-3.10 (m, 1H), 2.84-2.72 (m, 2H), 1.74-1.61 (m, 2H), 1.28-1.25 (m, 2H), 0.89 (t, J = 7.3 Hz, 3H) | null | [('s', [], '1H', 9.58, 9.58), ('d', ['3.2Hz'], '1H', 8.68, 8.68), ('d', ['8.3Hz'], '1H', 8.48, 8.48), ('d', ['8.3Hz'], '1H', 8.31, 8.31), ('d', ['8.3Hz'], '1H', 8.01, 8.01), ('dd', ['8.5Hz', '4.2Hz'], '1H', 7.48, 7.48), ('s', [], '2H', 6.47, 6.47), ('s', [], '6H', 3.8, 3.8), ('s', [], '3H', 3.69, 3.69), ('m', [], '1H',... | 27 | 14 | 27 |
10.1021_acs.orglett.3c03688 | c1(OC)cc([C@H](CCC)CC(=O)Nc2ccc(I)c3cccnc23)cc(OC)c1OC | 27 | 27 | [0.1502309 0.62890625 0.29328166 0.69140632] | [0.14802163 0.71953128 0.84615348 0.76953132] | 13C NMR | 101 MHz | CDCl3 | 170.7, 153.4, 148.7, 140.8, 140.0, 138.9, 138.3, 136.6, 135.4, 129.6, 123.2, 117.8, 104.4, 89.3, 60.8, 56.2, 46.3, 43.2, 38.7, 20.7, 14.1 | null | [(170.7, None, None), (153.4, None, None), (148.7, None, None), (140.8, None, None), (140.0, None, None), (138.9, None, None), (138.3, None, None), (136.6, None, None), (135.4, None, None), (129.6, None, None), (123.2, None, None), (117.8, None, None), (104.4, None, None), (89.3, None, None), (60.8, None, None), (56.2,... | 24 | 21 | 21 |
10.1021_acs.orglett.3c03688 | COc1ccccc1[C@H](CCC)CC(=O)Nc1ccc(I)c2cccnc12 | 28 | 28 | [0.15050707 0.16230469 0.29355781 0.21191408] | [0.14802163 0.23789065 0.84615348 0.28710939] | 1H NMR | 400 MHz | CDCl3 | 9.73 (s, 1H), 8.76-8.67 (m, 1H), 8.52 (d, J = 8.3 Hz, 1H), 8.33 (dd, J = 8.5, 1.3 Hz, 1H), 8.02 (d, J = 8.3 Hz, 1H), 7.50 (dd, J = 8.5, 4.2 Hz, 1H), 7.22 (d, J = 7.5 Hz, 1H), 7.14 (t, J = 7.8 Hz, 1H), 6.90 (t, J = 7.4 Hz, 1H), 6.82 (d, J = 8.2 Hz, 1H), 3.83 (s, 3H), 3.73-3.62 (m, 1H), 2.91 (dd, J = 14.3, 7.2 Hz, 1H), 2... | null | [('s', [], '1H', 9.73, 9.73), ('m', [], '1H', 8.76, 8.67), ('d', ['8.3Hz'], '1H', 8.52, 8.52), ('dd', ['8.5Hz', '1.3Hz'], '1H', 8.33, 8.33), ('d', ['8.3Hz'], '1H', 8.02, 8.02), ('dd', ['8.5Hz', '4.2Hz'], '1H', 7.5, 7.5), ('d', ['7.5Hz'], '1H', 7.22, 7.22), ('t', ['7.8Hz'], '1H', 7.14, 7.14), ('t', ['7.4Hz'], '1H', 6.9,... | 23 | 16 | 23 |
10.1021_acs.orglett.3c03688 | COc1ccccc1[C@H](CCC)CC(=O)Nc1ccc(I)c2cccnc12 | 28 | 28 | [0.15050707 0.16230469 0.29355781 0.21191408] | [0.14802163 0.23789065 0.84615348 0.28710939] | 13C NMR | 101 MHz | CDCl3 | 171.4, 157.6, 148.6, 140.8, 139.1, 138.4, 135.7, 132.1, 129.6, 128.3, 127.4, 123.1, 120.8, 117.9, 110.9, 88.9, 55.5, 44.7, 37.0, 36.8, 20.8, 14.2 | null | [(171.4, None, None), (157.6, None, None), (148.6, None, None), (140.8, None, None), (139.1, None, None), (138.4, None, None), (135.7, None, None), (132.1, None, None), (129.6, None, None), (128.3, None, None), (127.4, None, None), (123.1, None, None), (120.8, None, None), (117.9, None, None), (110.9, None, None), (88.... | 22 | 22 | 22 |
10.1021_acs.orglett.3c03688 | [C@H](CCC)(CC(=O)Nc1ccc(I)c2cccnc12)c1ccc2[nH]ccc2c1 | 28 | 28 | [0.15105939 0.51796876 0.273122 0.57890628] | [0.14802163 0.60898443 0.84615348 0.65820312] | 1H NMR | 400 MHz | CDCl3 | 9.62 (s, 1H), 8.51 (dd, J = 4.2, 1.5 Hz, 1H), 8.48 (d, J = 8.3 Hz, 1H), 8.27 (dd, J = 8.5, 1.5 Hz, 1H), 8.12 (s, 1H), 7.99 (d, J = 8.3 Hz, 1H), 7.56 (s, 1H), 7.42 (dd, J = 8.5, 4.2 Hz, 1H), 7.28 (d, J = 8.4 Hz, 1H), 7.13 (ddd, J = 9.8, 6.9, 2.1 Hz, 2H), 6.53-6.43 (m, 1H), 3.36 (dt, J = 14.7, 7.4 Hz, 1H), 2.96-2.82 (m, ... | null | [('s', [], '1H', 9.62, 9.62), ('dd', ['4.2Hz', '1.5Hz'], '1H', 8.51, 8.51), ('d', ['8.3Hz'], '1H', 8.48, 8.48), ('dd', ['8.5Hz', '1.5Hz'], '1H', 8.27, 8.27), ('s', [], '1H', 8.12, 8.12), ('d', ['8.3Hz'], '1H', 7.99, 7.99), ('s', [], '1H', 7.56, 7.56), ('dd', ['8.5Hz', '4.2Hz'], '1H', 7.42, 7.42), ('d', ['8.4Hz'], '1H',... | 22 | 17 | 22 |
10.1021_acs.orglett.3c03688 | O(C)c1ccc([C@@H](C)CC(=O)Nc2ccc(I)c3cccnc23)cc1 | 29 | 29 | [0.14912627 0.09140625 0.2573809 0.15371095] | [0.14857395 0.18203126 0.84670582 0.23203125] | 1H NMR | 400 MHz | CDCl3 | 9.67 (s, 1H), 8.70 (d, J = 3.0 Hz, 1H), 8.52 (d, J = 8.3 Hz, 1H), 8.33 (d, J = 8.5 Hz, 1H), 8.03 (d, J = 8.3 Hz, 1H), 7.50 (dd, J = 8.5, 4.2 Hz, 1H), 7.23 (d, J = 8.6 Hz, 2H), 6.83 (d, J = 8.6 Hz, 2H), 3.74 (s, 3H), 3.47-3.38 (m, 1H), 2.78 (ddd, J = 37.2, 14.5, 7.5 Hz, 2H), 1.38 (d, J = 6.9 Hz, 3H) | null | [('s', [], '1H', 9.67, 9.67), ('d', ['3.0Hz'], '1H', 8.7, 8.7), ('d', ['8.3Hz'], '1H', 8.52, 8.52), ('d', ['8.5Hz'], '1H', 8.33, 8.33), ('d', ['8.3Hz'], '1H', 8.03, 8.03), ('dd', ['8.5Hz', '4.2Hz'], '1H', 7.5, 7.5), ('d', ['8.6Hz'], '2H', 7.23, 7.23), ('d', ['8.6Hz'], '2H', 6.83, 6.83), ('s', [], '3H', 3.74, 3.74), ('m... | 19 | 12 | 19 |
10.1021_acs.orglett.3c03688 | O(C)c1ccc([C@@H](C)CC(=O)Nc2ccc(I)c3cccnc23)cc1 | 29 | 29 | [0.14912627 0.09140625 0.2573809 0.15371095] | [0.14857395 0.18203126 0.84670582 0.23203125] | 13C NMR | 101 MHz | CDCl3 | 170.6, 158.2, 148.7, 140.8, 139.0, 138.3, 137.9, 135.4, 129.6, 127.9, 123.2, 117.9, 114.1, 89.2, 55.3, 47.4, 36.3, 22.2 | null | [(170.6, None, None), (158.2, None, None), (148.7, None, None), (140.8, None, None), (139.0, None, None), (138.3, None, None), (137.9, None, None), (135.4, None, None), (129.6, None, None), (127.9, None, None), (123.2, None, None), (117.9, None, None), (114.1, None, None), (89.2, None, None), (55.3, None, None), (47.4,... | 20 | 18 | 18 |
10.1021_acs.orglett.3c03688 | O(C)c1ccc([C@@H](CC)CC(=O)Nc2ccc(I)c3cccnc23)cc1 | 29 | 29 | [0.1502309 0.44335941 0.27229351 0.50507817] | [0.14802163 0.53437504 0.84615348 0.58437501] | 1H NMR | 400 MHz | CDCl3 | 9.63 (s, 1H), 8.69 (d, J = 3.3 Hz, 1H), 8.49 (d, J = 8.3 Hz, 1H), 8.32 (d, J = 7.8 Hz, 1H), 8.02 (d, J = 8.3 Hz, 1H), 7.49 (dd, J = 8.5, 4.2 Hz, 1H), 7.19 (d, J = 8.5 Hz, 2H), 6.82 (d, J = 8.5 Hz, 2H), 3.73 (s, 3H), 3.17-3.10 (m, 1H), 2.81 (qd, J = 14.5, 7.5 Hz, 2H), 1.87-1.61 (m, 2H), 0.83 (t, J = 7.3 Hz, 3H) | null | [('s', [], '1H', 9.63, 9.63), ('d', ['3.3Hz'], '1H', 8.69, 8.69), ('d', ['8.3Hz'], '1H', 8.49, 8.49), ('d', ['7.8Hz'], '1H', 8.32, 8.32), ('d', ['8.3Hz'], '1H', 8.02, 8.02), ('dd', ['8.5Hz', '4.2Hz'], '1H', 7.49, 7.49), ('d', ['8.5Hz'], '2H', 7.19, 7.19), ('d', ['8.5Hz'], '2H', 6.82, 6.82), ('s', [], '3H', 3.73, 3.73),... | 21 | 13 | 21 |
10.1021_acs.orglett.3c03688 | O(C)c1ccc([C@@H](CC)CC(=O)Nc2ccc(I)c3cccnc23)cc1 | 29 | 29 | [0.1502309 0.44335941 0.27229351 0.50507817] | [0.14802163 0.53437504 0.84615348 0.58437501] | 13C NMR | 101 MHz | CDCl3 | 170.8, 158.3, 148.7, 140.7, 139.0, 138.3, 136.0, 135.5, 129.6, 128.6, 123.2, 117.9, 114.1, 89.2, 55.3, 46.0, 43.7, 29.5, 12.1 | null | [(170.8, None, None), (158.3, None, None), (148.7, None, None), (140.7, None, None), (139.0, None, None), (138.3, None, None), (136.0, None, None), (135.5, None, None), (129.6, None, None), (128.6, None, None), (123.2, None, None), (117.9, None, None), (114.1, None, None), (89.2, None, None), (55.3, None, None), (46.0,... | 21 | 19 | 19 |
10.1021_acs.orglett.3c03688 | COc1ccc([C@H](CC(=O)Nc2ccc(I)c3cccnc23)c2ccccc2)cc1 | 30 | 30 | [0.14967859 0.6816407 0.2861015 0.75742193] | [0.14857395 0.77578126 0.84670582 0.82421882] | 1H NMR | 400 MHz | CDCl3 | 9.70 (s, 1H), 8.67 (d, J = 3.0 Hz, 1H), 8.45 (d, J = 8.3 Hz, 1H), 8.31-8.29 (m, 1H), 7.99 (d, J = 8.3 Hz, 1H), 7.47 (dd, J = 8.5, 4.2 Hz, 1H), 7.31 (t, J = 6.2 Hz, 3H), 7.25 (dd, J = 11.1, 7.6 Hz, 3H), 7.17 (t, J = 7.0 Hz, 1H), 6.81 (d, J = 8.6 Hz, 2H), 4.70 (t, J = 7.7 Hz, 1H), 3.72 (s, 3H), 3.27 (d, J = 7.8 Hz, 2H) | null | [('s', [], '1H', 9.7, 9.7), ('d', ['3.0Hz'], '1H', 8.67, 8.67), ('d', ['8.3Hz'], '1H', 8.45, 8.45), ('m', [], '1H', 8.31, 8.29), ('d', ['8.3Hz'], '1H', 7.99, 7.99), ('dd', ['8.5Hz', '4.2Hz'], '1H', 7.47, 7.47), ('t', ['6.2Hz'], '3H', 7.31, 7.31), ('dd', ['11.1Hz', '7.6Hz'], '3H', 7.25, 7.25), ('t', ['7.0Hz'], '1H', 7.1... | 21 | 14 | 21 |
10.1021_acs.orglett.3c03688 | COc1ccc([C@H](CC(=O)Nc2ccc(I)c3cccnc23)c2ccccc2)cc1 | 30 | 30 | [0.14967859 0.6816407 0.2861015 0.75742193] | [0.14857395 0.77578126 0.84670582 0.82421882] | 13C NMR | 101 MHz | CDCl3 | 169.9, 158.3, 148.6, 144.1, 140.7, 138.8, 138.3, 135.8, 135.2, 129.5, 128.8, 128.7, 127.8, 126.6, 123.2, 118.0, 114.1, 89.3, 55.3, 46.5, 44.8 | null | [(169.9, None, None), (158.3, None, None), (148.6, None, None), (144.1, None, None), (140.7, None, None), (138.8, None, None), (138.3, None, None), (135.8, None, None), (135.2, None, None), (129.5, None, None), (128.8, None, None), (128.7, None, None), (127.8, None, None), (126.6, None, None), (123.2, None, None), (118... | 25 | 21 | 21 |
10.1021_acs.orglett.3c03688 | O(C)c1ccc([C@@H](CC(=O)Nc2ccc(I)c3cccnc23)Cc2ccccc2)cc1 | 31 | 31 | [0.14967859 0.21875002 0.30211877 0.28125002] | [0.14802163 0.31230472 0.84615348 0.36113284] | 1H NMR | 400 MHz | CDCl3 | 9.62 (s, 1H), 8.68 (dd, J = 4.2, 1.4 Hz, 1H), 8.45 (d, J = 8.3 Hz, 1H), 8.31 (dd, J = 8.5, 1.4 Hz, 1H), 8.00 (d, J = 8.3 Hz, 1H), 7.48 (dd, J = 8.5, 4.2 Hz, 1H), 7.21 (t, J = 7.2 Hz, 2H), 7.15 (d, J = 8.5 Hz, 3H), 7.09 (d, J = 6.9 Hz, 2H), 6.78 (d, J = 8.6 Hz, 2H), 3.71 (s, 3H), 3.61-3.53 (m, 1H), 3.00 (qd, J = 13.5, 7... | null | [('s', [], '1H', 9.62, 9.62), ('dd', ['4.2Hz', '1.4Hz'], '1H', 8.68, 8.68), ('d', ['8.3Hz'], '1H', 8.45, 8.45), ('dd', ['8.5Hz', '1.4Hz'], '1H', 8.31, 8.31), ('d', ['8.3Hz'], '1H', 8.0, 8.0), ('dd', ['8.5Hz', '4.2Hz'], '1H', 7.48, 7.48), ('t', ['7.2Hz'], '2H', 7.21, 7.21), ('d', ['8.5Hz'], '3H', 7.15, 7.15), ('d', ['6.... | 23 | 15 | 23 |
10.1021_acs.orglett.3c03688 | O(C)c1ccc([C@@H](CC(=O)Nc2ccc(I)c3cccnc23)Cc2ccccc2)cc1 | 31 | 31 | [0.14967859 0.21875002 0.30211877 0.28125002] | [0.14802163 0.31230472 0.84615348 0.36113284] | 13C NMR | 101 MHz | CDCl3 | 170.4, 158.3, 148.6, 140.7, 139.7, 138.9, 138.3, 135.5, 135.3, 129.6, 129.4, 128.6, 128.3, 126.2, 123.2, 117.9, 114.0, 89.2, 55.2, 44.4, 43.5, 43.2 | null | [(170.4, None, None), (158.3, None, None), (148.6, None, None), (140.7, None, None), (139.7, None, None), (138.9, None, None), (138.3, None, None), (135.5, None, None), (135.3, None, None), (129.6, None, None), (129.4, None, None), (128.6, None, None), (128.3, None, None), (126.2, None, None), (123.2, None, None), (117... | 26 | 22 | 22 |
10.1021_acs.orglett.3c03688 | O(C)c1ccc([C@@H](CC(=O)Nc2ccc(I)c3cccnc23)CC(C)C)cc1 | 32 | 32 | [0.1488501 0.08984376 0.28665381 0.15195314] | [0.14802163 0.18222657 0.84670582 0.23183595] | 1H NMR | 400 MHz | CDCl3 | 9.58 (s, 1H), 8.68 (dd, J = 4.2, 1.4 Hz, 1H), 8.48 (d, J = 8.3 Hz, 1H), 8.31 (dd, J = 8.5, 1.3 Hz, 1H), 8.01 (d, J = 8.3 Hz, 1H), 7.48 (dd, J = 8.5, 4.2 Hz, 1H), 7.20 (d, J = 8.6 Hz, 2H), 6.81 (d, J = 8.6 Hz, 2H), 3.72 (s, 3H), 3.36-3.29 (m, 1H), 2.81-2.71 (m, 2H), 1.70-1.63 (m, 1H), 1.55-1.49 (m, 1H), 0.91 (t, J = 6.5... | null | [('s', [], '1H', 9.58, 9.58), ('dd', ['4.2Hz', '1.4Hz'], '1H', 8.68, 8.68), ('d', ['8.3Hz'], '1H', 8.48, 8.48), ('dd', ['8.5Hz', '1.3Hz'], '1H', 8.31, 8.31), ('d', ['8.3Hz'], '1H', 8.01, 8.01), ('dd', ['8.5Hz', '4.2Hz'], '1H', 7.48, 7.48), ('d', ['8.6Hz'], '2H', 7.2, 7.2), ('d', ['8.6Hz'], '2H', 6.81, 6.81), ('s', [], ... | 25 | 14 | 25 |
10.1021_acs.orglett.3c03688 | O(C)c1ccc([C@@H](CC(=O)Nc2ccc(I)c3cccnc23)CC(C)C)cc1 | 32 | 32 | [0.1488501 0.08984376 0.28665381 0.15195314] | [0.14802163 0.18222657 0.84670582 0.23183595] | 13C NMR | 101 MHz | CDCl3 | 170.7, 158.2, 148.6, 140.7, 138.9, 138.3, 136.2, 135.4, 129.6, 128.5, 123.1, 117.9, 114.1, 89.2, 55.3, 46.9, 45.7, 39.8, 25.5, 23.7, 21.7 | null | [(170.7, None, None), (158.2, None, None), (148.6, None, None), (140.7, None, None), (138.9, None, None), (138.3, None, None), (136.2, None, None), (135.4, None, None), (129.6, None, None), (128.5, None, None), (123.1, None, None), (117.9, None, None), (114.1, None, None), (89.2, None, None), (55.3, None, None), (46.9,... | 23 | 20 | 21 |
10.1021_acs.orglett.3c03688 | O(C)c1ccc([C@@H](CC(=O)Nc2ccc(I)c3cccnc23)C(C)C)cc1 | 32 | 32 | [0.1488501 0.44296877 0.27146503 0.51328127] | [0.1474693 0.53437504 0.84670582 0.58437501] | 1H NMR | 400 MHz | CDCl3 | 9.60 (s, 1H), 8.69 (dd, J = 4.2, 1.4 Hz, 1H), 8.43 (d, J = 8.3 Hz, 1H), 8.30 (dd, J = 8.5, 1.4 Hz, 1H), 7.98 (d, J = 8.3 Hz, 1H), 7.48 (dd, J = 8.5, 4.2 Hz, 1H), 7.16 (d, J = 8.6 Hz, 2H), 6.79 (d, J = 8.6 Hz, 2H), 3.70 (s, 3H), 3.01 (dt, J = 12.5, 5.1 Hz, 2H), 2.80 (td, J = 11.0, 2.5 Hz, 1H), 1.94 (dq, J = 13.5, 6.7 Hz... | null | [('s', [], '1H', 9.6, 9.6), ('dd', ['4.2Hz', '1.4Hz'], '1H', 8.69, 8.69), ('d', ['8.3Hz'], '1H', 8.43, 8.43), ('dd', ['8.5Hz', '1.4Hz'], '1H', 8.3, 8.3), ('d', ['8.3Hz'], '1H', 7.98, 7.98), ('dd', ['8.5Hz', '4.2Hz'], '1H', 7.48, 7.48), ('d', ['8.6Hz'], '2H', 7.16, 7.16), ('d', ['8.6Hz'], '2H', 6.79, 6.79), ('s', [], '3... | 23 | 13 | 23 |
10.1021_acs.orglett.3c03688 | O(C)c1ccc([C@@H](CC(=O)Nc2ccc(I)c3cccnc23)C(C)C)cc1 | 32 | 32 | [0.1488501 0.44296877 0.27146503 0.51328127] | [0.1474693 0.53437504 0.84670582 0.58437501] | 13C NMR | 101 MHz | CDCl3 | 171.1, 158.2, 148.6, 140.7, 139.0, 138.3, 135.5, 134.8, 129.6, 129.3, 123.1, 117.8, 113.8, 89.1, 55.2, 48.6, 42.8, 33.4, 21.0, 20.3 | null | [(171.1, None, None), (158.2, None, None), (148.6, None, None), (140.7, None, None), (139.0, None, None), (138.3, None, None), (135.5, None, None), (134.8, None, None), (129.6, None, None), (129.3, None, None), (123.1, None, None), (117.8, None, None), (113.8, None, None), (89.1, None, None), (55.2, None, None), (48.6,... | 22 | 19 | 20 |
10.1021_acs.orglett.3c03688 | COc1ccc([C@H](CCC)CC(=O)Nc2ccc(-c3ccc(C(F)(F)F)cc3)c3cccnc23)cc1 | 36 | 36 | [0.1502309 0.64453125 0.33194403 0.71171878] | [0.14802163 0.73828132 0.84615348 0.78750001] | 1H NMR | 400 MHz | CDCl3 | 9.76 (s, 1H), 8.79 (d, J = 7.8 Hz, 2H), 8.18 (d, J = 8.3 Hz, 1H), 7.74 (d, J = 7.9 Hz, 2H), 7.55 (d, J = 7.9 Hz, 2H), 7.46 (d, J = 7.9 Hz, 1H), 7.41 (dd, J = 8.5, 4.0 Hz, 1H), 7.22 (d, J = 8.4 Hz, 2H), 6.83 (d, J = 8.3 Hz, 2H), 3.74 (s, 3H), 3.27 (s, 1H), 2.89-2.78 (m, 2H), 1.81-1.62 (m, 2H), 1.30-1.23 (t, J = 14.0 Hz,... | null | [('s', [], '1H', 9.76, 9.76), ('d', ['7.8Hz'], '2H', 8.79, 8.79), ('d', ['8.3Hz'], '1H', 8.18, 8.18), ('d', ['7.9Hz'], '2H', 7.74, 7.74), ('d', ['7.9Hz'], '2H', 7.55, 7.55), ('d', ['7.9Hz'], '1H', 7.46, 7.46), ('dd', ['8.5Hz', '4.0Hz'], '1H', 7.41, 7.41), ('d', ['8.4Hz'], '2H', 7.22, 7.22), ('d', ['8.3Hz'], '2H', 6.83,... | 27 | 16 | 27 |
10.1021_acs.orglett.3c03688 | COc1ccc([C@H](CCC)CC(=O)Nc2ccc(-c3ccc(C(F)(F)F)cc3)c3cccnc23)cc1 | 36 | 36 | [0.1502309 0.64453125 0.33194403 0.71171878] | [0.14802163 0.73828132 0.84615348 0.78750001] | 13C NMR | 101 MHz | CDCl3 | 170.8, 158.2, 148.1, 143.0, 138.3, 136.4, 134.6, 134.2, 132.5, 130.5, 128.6, 128.3, 126.0, 125.6, 125.6, 121.9, 116.0, 114.1, 55.3, 46.3, 41.8, 38.8, 20.7, 14.1 | null | [(170.8, None, None), (158.2, None, None), (148.1, None, None), (143.0, None, None), (138.3, None, None), (136.4, None, None), (134.6, None, None), (134.2, None, None), (132.5, None, None), (130.5, None, None), (128.6, None, None), (128.3, None, None), (126.0, None, None), (125.6, None, None), (125.6, None, None), (121... | 29 | 25 | 24 |
10.1021_acs.orglett.3c03688 | COc1ccc([C@H](CCC)CC(=O)Nc2ccc(-c3ccc(C(F)(F)F)cc3)c3cccnc23)cc1 | 36 | 36 | [0.1502309 0.64453125 0.33194403 0.71171878] | [0.14802163 0.73828132 0.84615348 0.78750001] | 19F NMR | 376 MHz | CDCl3 | -62.38 | null | [(-62.38, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.3c03688 | COc1ccc([C@H](CCC)CC(=O)Nc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cccnc23)cc1 | 38 | 38 | [0.15078323 0.09111328 0.33194403 0.17138674] | [0.14802163 0.20117189 0.84725811 0.25039064] | 1H NMR | 400 MHz | CDCl3 | 9.75 (s, 1H), 8.82 (dd, J = 4.8, 3.3 Hz, 2H), 8.06 (dd, J = 8.6, 1.6 Hz, 1H), 7.95 (s, 1H), 7.89 (s, 2H), 7.52-7.46 (m, 2H), 7.22 (d, J = 8.7 Hz, 2H), 6.84 (d, J = 8.7 Hz, 2H), 3.75 (s, 3H), 3.27 (dt, J = 14.8, 7.4 Hz, 1H), 2.90-2.79 (m, 2H), 1.81-1.56 (m, 2H), 1.28-1.22 (m, 2H), 0.88 (t, J = 7.3 Hz, 3H) | null | [('s', [], '1H', 9.75, 9.75), ('dd', ['4.8Hz', '3.3Hz'], '2H', 8.82, 8.82), ('dd', ['8.6Hz', '1.6Hz'], '1H', 8.06, 8.06), ('s', [], '1H', 7.95, 7.95), ('s', [], '2H', 7.89, 7.89), ('m', [], '2H', 7.52, 7.46), ('d', ['8.7Hz'], '2H', 7.22, 7.22), ('d', ['8.7Hz'], '2H', 6.84, 6.84), ('s', [], '3H', 3.75, 3.75), ('dt', ['1... | 26 | 16 | 26 |
10.1021_acs.orglett.3c03688 | COc1ccc([C@H](CCC)CC(=O)Nc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cccnc23)cc1 | 38 | 38 | [0.15078323 0.09111328 0.33194403 0.17138674] | [0.14802163 0.20117189 0.84725811 0.25039064] | 13C NMR | 101 MHz | CDCl3 | 170.9, 158.2, 148.3, 141.5, 138.3, 136.3, 135.3, 133.5, 132.3, 132.0, 130.5, 130.2, 128.9, 128.6, 125.8, 124.7, 122.4, 121.5, 115.9, 114.1, 55.3, 46.3, 41.8, 38.8, 20.7, 14.1 | null | [(170.9, None, None), (158.2, None, None), (148.3, None, None), (141.5, None, None), (138.3, None, None), (136.3, None, None), (135.3, None, None), (133.5, None, None), (132.3, None, None), (132.0, None, None), (130.5, None, None), (130.2, None, None), (128.9, None, None), (128.6, None, None), (125.8, None, None), (124... | 30 | 25 | 26 |
10.1021_acs.orglett.3c03688 | COc1ccc([C@H](CCC)CC(=O)Nc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cccnc23)cc1 | 38 | 38 | [0.15078323 0.09111328 0.33194403 0.17138674] | [0.14802163 0.20117189 0.84725811 0.25039064] | 19F NMR | 376 MHz | CDCl3 | -62.72 | null | [(-62.72, None, None)] | 6 | 1 | 1 |
10.1021_acs.orglett.3c03688 | C(=C[C@H](CC(=O)Nc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccnc12)c1ccccc1)c1ccccc1 | 39 | 39 | [0.15050707 0.09140625 0.32780163 0.17109376] | [0.14857395 0.20078125 0.84781045 0.25078126] | 1H NMR | 400 MHz | CDCl3 | 9.93 (s, 1H), 8.83 (d, J = 8.0 Hz, 1H), 8.76 (dd, J = 4.1, 1.4 Hz, 1H), 8.05 (dd, J = 8.5, 1.4 Hz, 1H), 7.95 (s, 1H), 7.88 (s, 2H), 7.48 (d, J = 8.2 Hz, 1H), 7.46-7.43 (m, 1H), 7.40 (d, J = 7.3 Hz, 2H), 7.36-7.32 (m, 4H), 7.24-7.15 (m, 4H), 6.56-6.46 (m, 2H), 4.27 (dd, J = 13.8, 7.2 Hz, 1H), 3.17-3.07 (m, 2H) | null | [('s', [], '1H', 9.93, 9.93), ('d', ['8.0Hz'], '1H', 8.83, 8.83), ('dd', ['4.1Hz', '1.4Hz'], '1H', 8.76, 8.76), ('dd', ['8.5Hz', '1.4Hz'], '1H', 8.05, 8.05), ('s', [], '1H', 7.95, 7.95), ('s', [], '2H', 7.88, 7.88), ('d', ['8.2Hz'], '1H', 7.48, 7.48), ('m', [], '1H', 7.46, 7.43), ('d', ['7.3Hz'], '2H', 7.4, 7.4), ('m',... | 24 | 18 | 24 |
10.1021_acs.orglett.3c03688 | C(=C[C@H](CC(=O)Nc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccnc12)c1ccccc1)c1ccccc1 | 39 | 39 | [0.15050707 0.09140625 0.32780163 0.17109376] | [0.14857395 0.20078125 0.84781045 0.25078126] | 13C NMR | 101 MHz | CDCl3 | 169.9, 148.4, 142.9, 141.5, 138.4, 137.3, 135.2, 133.5, 132.3, 132.2, 132.0, 130.7, 130.2, 128.9, 128.8, 128.6, 127.8, 127.4, 127.0, 126.5, 125.8, 124.8, 122.4, 122.0, 121.5, 116.1, 45.5, 44.7, 29.8 | null | [(169.9, None, None), (148.4, None, None), (142.9, None, None), (141.5, None, None), (138.4, None, None), (137.3, None, None), (135.2, None, None), (133.5, None, None), (132.3, None, None), (132.2, None, None), (132.0, None, None), (130.7, None, None), (130.2, None, None), (128.9, None, None), (128.8, None, None), (128... | 34 | 27 | 29 |
10.1021_acs.orglett.3c03688 | C(=C[C@H](CC(=O)Nc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccnc12)c1ccccc1)c1ccccc1 | 39 | 39 | [0.15050707 0.09140625 0.32780163 0.17109376] | [0.14857395 0.20078125 0.84781045 0.25078126] | 19F NMR | 376 MHz | CDCl3 | -62.69 | null | [(-62.69, None, None)] | 6 | 1 | 1 |
10.1021_acs.orglett.3c03688 | C(=C[C@H](CC(=O)Nc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccnc12)c1ccc(F)cc1)c1ccccc1 | 40 | 40 | [0.15078323 0.08789063 0.36397857 0.18554689] | [0.14802163 0.20097657 0.84946742 0.23261719] | 1H NMR | 400 MHz | CDCl3 | 9.92 (s, 1H), 8.82 (d, J = 8.0 Hz, 1H), 8.78 (dd, J = 4.2, 1.5 Hz, 1H), 8.06 (dd, J = 8.6, 1.5 Hz, 1H), 7.95 (s, 1H), 7.88 (s, 2H), 7.49-7.45 (m, 2H), 7.35-7.32 (m, 2H), 7.30-7.24 (m, 3H), 7.20-7.16 (m, 2H), 7.13-7.09 (m, 1H), 6.91 (td, J = 8.3, 1.8 Hz, 1H), 6.54 (d, J = 15.9 Hz, 1H), 6.44 (dd, J = 15.9, 7.1 Hz, 1H), 4... | null | [('s', [], '1H', 9.92, 9.92), ('d', ['8.0Hz'], '1H', 8.82, 8.82), ('dd', ['4.2Hz', '1.5Hz'], '1H', 8.78, 8.78), ('dd', ['8.6Hz', '1.5Hz'], '1H', 8.06, 8.06), ('s', [], '1H', 7.95, 7.95), ('s', [], '2H', 7.88, 7.88), ('m', [], '2H', 7.49, 7.45), ('m', [], '2H', 7.35, 7.32), ('m', [], '3H', 7.3, 7.24), ('m', [], '2H', 7.... | 23 | 17 | 23 |
10.1021_acs.orglett.3c03688 | C(=C[C@@H](CC(=O)Nc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccnc12)c1ccc(OC)c(OC)c1)c1ccccc1 | 40 | 40 | [0.15036899 0.47656254 0.38110047 0.57500003] | [0.14802163 0.59023439 0.84615348 0.62148439] | 1H NMR | 400 MHz | CDCl3 | 9.89 (s, 1H), 8.83 (d, J = 8.0 Hz, 1H), 8.76 (dd, J = 4.1, 1.4 Hz, 1H), 8.06 (dd, J = 8.5, 1.4 Hz, 1H), 7.95 (s, 1H), 7.89 (s, 2H), 7.52-7.43 (m, 2H), 7.34 (d, J = 7.3 Hz, 2H), 7.25 (d, J = 6.7 Hz, 2H), 7.18 (t, J = 7.2 Hz, 1H), 6.97-6.89 (m, 2H), 6.83 (d, J = 8.2 Hz, 1H), 6.50 (d, J = 5.9 Hz, 2H), 4.21 (q, J = 7.4 Hz,... | null | [('s', [], '1H', 9.89, 9.89), ('d', ['8.0Hz'], '1H', 8.83, 8.83), ('dd', ['4.1Hz', '1.4Hz'], '1H', 8.76, 8.76), ('dd', ['8.5Hz', '1.4Hz'], '1H', 8.06, 8.06), ('s', [], '1H', 7.95, 7.95), ('s', [], '2H', 7.89, 7.89), ('m', [], '2H', 7.52, 7.43), ('d', ['7.3Hz'], '2H', 7.34, 7.34), ('d', ['6.7Hz'], '2H', 7.25, 7.25), ('t... | 28 | 20 | 28 |
10.1021_acs.orglett.3c03688 | C(=C[C@@H](CC(=O)Nc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccnc12)c1ccc(OC)c(OC)c1)c1ccccc1 | 40 | 40 | [0.15036899 0.47656254 0.38110047 0.57500003] | [0.14802163 0.59023439 0.84615348 0.62148439] | 13C NMR | 101 MHz | CDCl3 | 170.0, 149.3, 148.4, 148.0, 141.5, 138.3, 137.3, 135.3, 135.2, 133.5, 132.3, 132.3, 132.0, 130.8, 130.5, 130.2, 128.8, 128.6, 127.5, 126.5, 125.8, 124.7, 122.4, 122.0, 121.5, 119.7, 116.0, 111.6, 111.1, 56.0, 56.0, 45.2, 45.0 | null | [(170.0, None, None), (149.3, None, None), (148.4, None, None), (148.0, None, None), (141.5, None, None), (138.3, None, None), (137.3, None, None), (135.3, None, None), (135.2, None, None), (133.5, None, None), (132.3, None, None), (132.3, None, None), (132.0, None, None), (130.8, None, None), (130.5, None, None), (130... | 36 | 31 | 33 |
10.1021_acs.orglett.3c03688 | C(=C[C@@H](CC(=O)Nc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccnc12)c1ccc(OC)c(OC)c1)c1ccccc1 | 40 | 40 | [0.15036899 0.47656254 0.38110047 0.57500003] | [0.14802163 0.59023439 0.84615348 0.62148439] | 19F NMR | 376 MHz | CDCl3 | -62.72 | null | [(-62.72, None, None)] | 6 | 1 | 1 |
10.1021_acs.orglett.3c03688 | C(=C[C@@H](CC(=O)Nc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccnc12)c1cccc(F)c1)c1ccccc1 | 41 | 41 | [0.15133554 0.08789063 0.36397857 0.18300783] | [0.14691699 0.20078125 0.84615348 0.23281251] | 1H NMR | 400 MHz | CDCl3 | 9.89 (s, 1H), 8.82 (d, J = 8.0 Hz, 1H), 8.78 (dd, J = 4.0, 1.4 Hz, 1H), 8.06 (dd, J = 8.6, 1.3 Hz, 1H), 7.95 (s, 1H), 7.88 (s, 2H), 7.50-7.45 (m, 2H), 7.37-7.33 (m, 4H), 7.28-7.24 (m, 2H), 7.19 (t, J = 7.2 Hz, 1H), 7.04-7.00 (m, 2H), 6.53-6.43 (m, 2H), 4.27 (q, J = 7.2 Hz, 1H), 3.09 (ddd, J = 32.5, 14.6, 7.5 Hz, 2H) | null | [('s', [], '1H', 9.89, 9.89), ('d', ['8.0Hz'], '1H', 8.82, 8.82), ('dd', ['4.0Hz', '1.4Hz'], '1H', 8.78, 8.78), ('dd', ['8.6Hz', '1.3Hz'], '1H', 8.06, 8.06), ('s', [], '1H', 7.95, 7.95), ('s', [], '2H', 7.88, 7.88), ('m', [], '2H', 7.5, 7.45), ('m', [], '4H', 7.37, 7.33), ('m', [], '2H', 7.28, 7.24), ('t', ['7.2Hz'], '... | 23 | 19 | 23 |
10.1021_acs.orglett.3c03688 | C(=C[C@@H](CC(=O)Nc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccnc12)c1cccc(F)c1)c1ccccc1 | 41 | 41 | [0.15133554 0.08789063 0.36397857 0.18300783] | [0.14691699 0.20078125 0.84615348 0.23281251] | 13C NMR | 101 MHz | CDCl3 | 169.7, 148.4, 141.4, 138.3, 137.1, 135.1, 133.6, 132.0, 130.8, 130.8, 130.2, 129.4, 129.3, 128.8, 128.6, 127.6, 126.5, 125.9, 122.5, 116.1, 115.8, 115.6, 44.8, 44.7 | null | [(169.7, None, None), (148.4, None, None), (141.4, None, None), (138.3, None, None), (137.1, None, None), (135.1, None, None), (133.6, None, None), (132.0, None, None), (130.8, None, None), (130.8, None, None), (130.2, None, None), (129.4, None, None), (129.3, None, None), (128.8, None, None), (128.6, None, None), (127... | 34 | 29 | 24 |
10.1021_acs.orglett.3c03688 | C(=C[C@@H](CC(=O)Nc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccnc12)c1cccc(F)c1)c1ccccc1 | 41 | 41 | [0.15133554 0.08789063 0.36397857 0.18300783] | [0.14691699 0.20078125 0.84615348 0.23281251] | 19F NMR | 376 MHz | CDCl3 | -62.71,-116.10 | null | [(-62.71, None, None), (-116.1, None, None)] | 7 | 2 | 2 |
10.1021_acs.orglett.3c03688 | Cc1ccc(/C=C/[C@H](CC(=O)Nc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cccnc23)c2ccccc2)cc1 | 41 | 41 | [0.14967859 0.45781253 0.34630433 0.55312501] | [0.14857395 0.57187502 0.84781045 0.60312502] | 1H NMR | 400 MHz | CDCl3 | 9.94 (s, 1H), 8.85 (dd, J = 7.9, 2.4 Hz, 1H), 8.79 (s, 1H), 8.07 (d, J = 8.5 Hz, 1H), 7.97 (s, 1H), 7.89 (s, 2H), 7.50-7.46 (m, 2H), 7.41 (d, J = 6.9 Hz, 2H), 7.35 (t, J = 6.5 Hz, 2H), 7.24 (d, J = 10.3 Hz, 3H), 7.06 (d, J = 6.7 Hz, 2H), 6.54-6.42 (m, 2H), 4.27 (d, J = 5.7 Hz, 1H), 3.18-3.08 (m, 2H), 2.30 (s, 3H) | null | [('s', [], '1H', 9.94, 9.94), ('dd', ['7.9Hz', '2.4Hz'], '1H', 8.85, 8.85), ('s', [], '1H', 8.79, 8.79), ('d', ['8.5Hz'], '1H', 8.07, 8.07), ('s', [], '1H', 7.97, 7.97), ('s', [], '2H', 7.89, 7.89), ('m', [], '2H', 7.5, 7.46), ('d', ['6.9Hz'], '2H', 7.41, 7.41), ('t', ['6.5Hz'], '2H', 7.35, 7.35), ('d', ['10.3Hz'], '3H... | 26 | 18 | 26 |
10.1021_acs.orglett.3c03688 | Cc1ccc(/C=C/[C@H](CC(=O)Nc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cccnc23)c2ccccc2)cc1 | 41 | 41 | [0.14967859 0.45781253 0.34630433 0.55312501] | [0.14857395 0.57187502 0.84781045 0.60312502] | 13C NMR | 101 MHz | CDCl3 | 170.0, 148.4, 143.1, 141.5, 138.4, 137.2, 135.3, 134.5, 133.5, 132.3, 132.0, 131.6, 131.1, 130.7, 130.6, 130.2, 129.2, 128.9, 128.8, 127.8, 126.9, 126.4, 125.8, 124.8, 122.4, 122.0, 121.5, 116.1, 45.5, 44.8, 21.2 | null | [(170.0, None, None), (148.4, None, None), (143.1, None, None), (141.5, None, None), (138.4, None, None), (137.2, None, None), (135.3, None, None), (134.5, None, None), (133.5, None, None), (132.3, None, None), (132.0, None, None), (131.6, None, None), (131.1, None, None), (130.7, None, None), (130.6, None, None), (130... | 35 | 28 | 31 |
10.1021_acs.orglett.3c03688 | Cc1ccc(/C=C/[C@H](CC(=O)Nc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cccnc23)c2ccccc2)cc1 | 41 | 41 | [0.14967859 0.45781253 0.34630433 0.55312501] | [0.14857395 0.57187502 0.84781045 0.60312502] | 19F NMR | 376 MHz | CDCl3 | -62.69 | null | [(-62.69, None, None)] | 6 | 1 | 1 |
10.1021_acs.orglett.3c03688 | C(F)(F)(F)c1cc(-c2ccc(NC(=O)C[C@@H](/C=C/c3ccc(C(C)(C)C)cc3)c3ccccc3)c3ncccc23)cc(C(F)(F)F)c1 | 42 | 42 | [0.14995474 0.08789063 0.3465805 0.18300783] | [0.14912627 0.20097657 0.84615348 0.23261719] | 1H NMR | 400 MHz | CDCl3 | 10.03 (s, 1H), 8.84 (d, J = 7.9 Hz, 1H), 8.76 (s, 1H), 8.09 (d, J = 8.2 Hz, 1H), 7.94 (s, 1H), 7.86 (s, 2H), 7.48 (t, J = 7.7 Hz, 2H), 7.38 (d, J = 7.4 Hz, 2H), 7.31 (t, J = 7.6 Hz, 2H), 7.27-7.25 (m, 3H), 7.20 (dd, J = 13.4, 5.9 Hz, 2H), 6.53-6.42 (m, 2H), 4.25 (d, J = 6.9 Hz, 1H), 3.19-3.07 (m, 2H), 1.26 (s, 9H) | null | [('s', [], '1H', 10.03, 10.03), ('d', ['7.9Hz'], '1H', 8.84, 8.84), ('s', [], '1H', 8.76, 8.76), ('d', ['8.2Hz'], '1H', 8.09, 8.09), ('s', [], '1H', 7.94, 7.94), ('s', [], '2H', 7.86, 7.86), ('t', ['7.7Hz'], '2H', 7.48, 7.48), ('d', ['7.4Hz'], '2H', 7.38, 7.38), ('t', ['7.6Hz'], '2H', 7.31, 7.31), ('m', [], '3H', 7.27,... | 32 | 18 | 32 |
10.1021_acs.orglett.3c03688 | C(F)(F)(F)c1cc(-c2ccc(NC(=O)C[C@@H](/C=C/c3ccc(C(C)(C)C)cc3)c3ccccc3)c3ncccc23)cc(C(F)(F)F)c1 | 42 | 42 | [0.14995474 0.08789063 0.3465805 0.18300783] | [0.14912627 0.20097657 0.84615348 0.23261719] | 13C NMR | 101 MHz | CDCl3 | 170.1, 150.5, 147.9, 143.1, 141.3, 137.6, 134.9, 134.5, 132.7, 132.4, 132.0, 131.7, 131.4, 130.8, 130.4, 130.2, 129.1, 128.9, 127.8, 127.4, 126.9, 126.2, 126.0, 125.5, 124.7, 122.3, 122.0, 121.6, 116.9, 45.5, 44.7, 34.6, 31.4 | null | [(170.1, None, None), (150.5, None, None), (147.9, None, None), (143.1, None, None), (141.3, None, None), (137.6, None, None), (134.9, None, None), (134.5, None, None), (132.7, None, None), (132.4, None, None), (132.0, None, None), (131.7, None, None), (131.4, None, None), (130.8, None, None), (130.4, None, None), (130... | 38 | 29 | 33 |
10.1021_acs.orglett.3c03688 | C(F)(F)(F)c1cc(-c2ccc(NC(=O)C[C@@H](/C=C/c3ccc(C(C)(C)C)cc3)c3ccccc3)c3ncccc23)cc(C(F)(F)F)c1 | 42 | 42 | [0.14995474 0.08789063 0.3465805 0.18300783] | [0.14912627 0.20097657 0.84615348 0.23261719] | 19F NMR | 376 MHz | CDCl3 | -62.69 | null | [(-62.69, None, None)] | 6 | 1 | 1 |
10.1021_acs.orglett.3c03688 | C(F)(F)(F)c1cc(-c2ccc(NC(=O)C[C@@H](C3=CCCCC3)c3ccccc3)c3ncccc23)cc(C(F)(F)F)c1 | 42 | 42 | [0.14995474 0.47734378 0.34630433 0.57265626] | [0.14967859 0.59062503 0.84725811 0.62187503] | 1H NMR | 400 MHz | CDCl3 | 9.88 (s, 1H), 8.83 (dd, J = 4.7, 3.2 Hz, 2H), 8.08 (dd, J = 8.5, 1.3 Hz, 1H), 7.95 (s, 1H), 7.89 (s, 2H), 7.52-7.45 (m, 2H), 7.31 (dd, J = 8.6, 6.9 Hz, 4H), 7.18 (dd, J = 9.2, 4.4 Hz, 1H), 5.78 (s, 1H), 3.92 (t, J = 7.6 Hz, 1H), 3.14 (dd, J = 14.7, 7.9 Hz, 1H), 2.97 (dd, J = 14.7, 7.5 Hz, 1H), 2.06 (s, 2H), 1.91 (s, 2H... | null | [('s', [], '1H', 9.88, 9.88), ('dd', ['4.7Hz', '3.2Hz'], '2H', 8.83, 8.83), ('dd', ['8.5Hz', '1.3Hz'], '1H', 8.08, 8.08), ('s', [], '1H', 7.95, 7.95), ('s', [], '2H', 7.89, 7.89), ('m', [], '2H', 7.52, 7.45), ('dd', ['8.6Hz', '6.9Hz'], '4H', 7.31, 7.31), ('dd', ['9.2Hz', '4.4Hz'], '1H', 7.18, 7.18), ('s', [], '1H', 5.7... | 26 | 18 | 26 |
10.1021_acs.orglett.3c03688 | C(F)(F)(F)c1cc(-c2ccc(NC(=O)C[C@@H](C3=CCCCC3)c3ccccc3)c3ncccc23)cc(C(F)(F)F)c1 | 42 | 42 | [0.14995474 0.47734378 0.34630433 0.57265626] | [0.14967859 0.59062503 0.84725811 0.62187503] | 13C NMR | 101 MHz | CDCl3 | 170.7, 148.4, 143.1, 141.5, 139.0, 135.4, 133.6, 132.3, 132.0, 130.2, 128.9, 128.6, 127.9, 126.6, 125.9, 122.4, 122.2, 116.0, 49.2, 42.8, 27.6, 25.5, 23.0, 22.5 | null | [(170.7, None, None), (148.4, None, None), (143.1, None, None), (141.5, None, None), (139.0, None, None), (135.4, None, None), (133.6, None, None), (132.3, None, None), (132.0, None, None), (130.2, None, None), (128.9, None, None), (128.6, None, None), (127.9, None, None), (126.6, None, None), (125.9, None, None), (122... | 32 | 27 | 24 |
10.1021_acs.orglett.3c03688 | C(=C[C@H](CCC)CC(=O)Nc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccnc12)c1ccccc1 | 43 | 43 | [0.15050707 0.09013672 0.33056323 0.16962891] | [0.14802163 0.20097657 0.84615348 0.23261719] | 1H NMR | 400 MHz | CDCl3 | 9.97 (s, 1H), 8.86 (d, J = 8.0 Hz, 1H), 8.71 (d, J = 4.1 Hz, 1H), 8.06 (d, J = 8.5 Hz, 1H), 7.95 (s, 1H), 7.89 (s, 2H), 7.50 (d, J = 8.1 Hz, 1H), 7.45 (dd, J = 8.0, 3.7 Hz, 1H), 7.32 (t, J = 8.4 Hz, 2H), 7.23 (s, 2H), 7.19-7.16 (m, 1H), 6.53 (d, J = 15.8 Hz, 1H), 6.16 (dd, J = 15.7, 8.7 Hz, 1H), 2.91 (s, 1H), 2.71 (qd,... | null | [('s', [], '1H', 9.97, 9.97), ('d', ['8.0Hz'], '1H', 8.86, 8.86), ('d', ['4.1Hz'], '1H', 8.71, 8.71), ('d', ['8.5Hz'], '1H', 8.06, 8.06), ('s', [], '1H', 7.95, 7.95), ('s', [], '2H', 7.89, 7.89), ('d', ['8.1Hz'], '1H', 7.5, 7.5), ('dd', ['8.0Hz', '3.7Hz'], '1H', 7.45, 7.45), ('t', ['8.4Hz'], '2H', 7.32, 7.32), ('s', []... | 26 | 18 | 26 |
10.1021_acs.orglett.3c03688 | C(=C[C@H](CCC)CC(=O)Nc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccnc12)c1ccccc1 | 43 | 43 | [0.15050707 0.09013672 0.33056323 0.16962891] | [0.14802163 0.20097657 0.84615348 0.23261719] | 13C NMR | 101 MHz | CDCl3 | 170.9, 148.4, 141.5, 138.4, 137.6, 135.4, 133.6, 133.1, 132.3, 132.0, 131.2, 130.7, 130.2, 129.8, 128.9, 128.5, 128.2, 127.2, 126.8, 126.4, 125.9, 122.4, 116.1, 44.7, 40.3, 37.5, 20.6, 14.2 | null | [(170.9, None, None), (148.4, None, None), (141.5, None, None), (138.4, None, None), (137.6, None, None), (135.4, None, None), (133.6, None, None), (133.1, None, None), (132.3, None, None), (132.0, None, None), (131.2, None, None), (130.7, None, None), (130.2, None, None), (129.8, None, None), (128.9, None, None), (128... | 31 | 26 | 28 |
10.1021_acs.orglett.3c03688 | C(=C[C@H](CCC)CC(=O)Nc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccnc12)c1ccccc1 | 43 | 43 | [0.15050707 0.09013672 0.33056323 0.16962891] | [0.14802163 0.20097657 0.84615348 0.23261719] | 19F NMR | 376 MHz | CDCl3 | -62.72 | null | [(-62.72, None, None)] | 6 | 1 | 1 |
10.1021_acs.orglett.3c03688 | O(C)C(=O)C[C@H](CCC)c1ccc(OC)cc1 | 44 | 44 | [0.15064514 0.09077149 0.24785339 0.15292969] | [0.14802163 0.18203126 0.84836274 0.21406251] | 1H NMR | 400 MHz | CDCl3 | 7.09 (d, J = 8.7 Hz, 2H), 6.83 (d, J = 8.7 Hz, 2H), 3.78 (s, 3H), 3.57 (s, 3H), 3.11-2.98 (m, 1H), 2.56 (qd, J = 15.1, 7.6 Hz, 2H), 1.57 (ddd, J = 15.1, 11.3, 6.4 Hz, 2H), 1.21-1.10 (m, 2H), 0.84 (t, J = 7.3 Hz, 3H) | null | [('d', ['8.7Hz'], '2H', 7.09, 7.09), ('d', ['8.7Hz'], '2H', 6.83, 6.83), ('s', [], '3H', 3.78, 3.78), ('s', [], '3H', 3.57, 3.57), ('m', [], '1H', 3.11, 2.98), ('qd', ['15.1Hz', '7.6Hz'], '2H', 2.56, 2.56), ('ddd', ['15.1Hz', '11.3Hz', '6.4Hz'], '2H', 1.57, 1.57), ('m', [], '2H', 1.21, 1.1), ('t', ['7.3Hz'], '3H', 0.84... | 20 | 9 | 20 |
10.1021_acs.orglett.3c03688 | O(C)C(=O)C[C@H](CCC)c1ccc(OC)cc1 | 44 | 44 | [0.15064514 0.09077149 0.24785339 0.15292969] | [0.14802163 0.18203126 0.84836274 0.21406251] | 13C NMR | 101 MHz | CDCl3 | 173.2, 158.2, 136.3, 128.4, 113.9, 55.3, 51.6, 42.0, 41.2, 38.6, 20.6, 14.1 | null | [(173.2, None, None), (158.2, None, None), (136.3, None, None), (128.4, None, None), (113.9, None, None), (55.3, None, None), (51.6, None, None), (42.0, None, None), (41.2, None, None), (38.6, None, None), (20.6, None, None), (14.1, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.3c03688 | c1(/C=C/[C@@H](CC(=O)OC)c2ccccc2)ccccc1 | 44 | 44 | [0.14995474 0.40546876 0.24274443 0.46796879] | [0.14802163 0.47890626 0.84836274 0.51015626] | 1H NMR | 400 MHz | CDCl3 | 7.37-7.25 (m, 10H), 6.38 (dt, J = 15.9, 11.5 Hz, 2H), 4.05 (q, J = 7.5 Hz, 1H), 3.63 (s, 3H), 2.91-2.78 (m, 2H) | null | [('m', [], '10H', 7.37, 7.25), ('dt', ['15.9Hz', '11.5Hz'], '2H', 6.38, 6.38), ('q', ['7.5Hz'], '1H', 4.05, 4.05), ('s', [], '3H', 3.63, 3.63), ('m', [], '2H', 2.91, 2.78)] | 18 | 11 | 18 |
10.1021_acs.orglett.3c03688 | c1(/C=C/[C@@H](CC(=O)OC)c2ccccc2)ccccc1 | 44 | 44 | [0.14995474 0.40546876 0.24274443 0.46796879] | [0.14802163 0.47890626 0.84836274 0.51015626] | 13C NMR | 101 MHz | CDCl3 | 172.3, 142.7, 137.2, 132.1, 130.3, 128.8, 128.6, 127.7, 127.5, 126.9, 126.4, 51.8, 45.1, 40.7 | null | [(172.3, None, None), (142.7, None, None), (137.2, None, None), (132.1, None, None), (130.3, None, None), (128.8, None, None), (128.6, None, None), (127.7, None, None), (127.5, None, None), (126.9, None, None), (126.4, None, None), (51.8, None, None), (45.1, None, None), (40.7, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.3c03688 | C(F)(F)(F)c1cc(-c2ccc(N)c3ncccc23)cc(C(F)(F)F)c1 | 44 | 44 | [0.15078323 0.68515631 0.24357291 0.76640628] | [0.1474693 0.79375003 0.84836274 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 8.82 (dd, J = 4.1, 1.6 Hz, 1H), 8.06 (dd, J = 8.6, 1.7 Hz, 1H), 7.90 (s, 3H), 7.42 (dd, J = 8.6, 4.1 Hz, 1H), 7.33 (d, J = 7.8 Hz, 1H), 6.99 (d, J = 7.8 Hz, 1H), 5.22 (s, 2H) | null | [('dd', ['4.1Hz', '1.6Hz'], '1H', 8.82, 8.82), ('dd', ['8.6Hz', '1.7Hz'], '1H', 8.06, 8.06), ('s', [], '3H', 7.9, 7.9), ('dd', ['8.6Hz', '4.1Hz'], '1H', 7.42, 7.42), ('d', ['7.8Hz'], '1H', 7.33, 7.33), ('d', ['7.8Hz'], '1H', 6.99, 6.99), ('s', [], '2H', 5.22, 5.22)] | 10 | 8 | 10 |
10.1021_acs.orglett.3c03688 | C(F)(F)(F)c1cc(-c2ccc(N)c3ncccc23)cc(C(F)(F)F)c1 | 44 | 44 | [0.15078323 0.68515631 0.24357291 0.76640628] | [0.1474693 0.79375003 0.84836274 0.90000006] | 19F NMR | 376 MHz | CDCl3 | -62.72 | null | [(-62.72, None, None)] | 6 | 1 | 1 |
10.1021_acs.orglett.3c03688 | C(=C[C@H](CC(=O)Nc1cccc2cccnc12)c1ccccc1)c1ccccc1 | 45 | 45 | [0.15133554 0.14472657 0.25268619 0.21035158] | [0.14802163 0.23808595 0.84836274 0.28730469] | 1H NMR | 400 MHz | CDCl3 | 9.81 (s, 1H), 8.75 (d, J = 7.1 Hz, 1H), 8.72-8.71 (m, 1H), 8.11 (d, J = 8.2 Hz, 1H), 7.52-7.45 (m, 2H), 7.42-7.38 (m, 3H), 7.35-7.32 (m, 4H), 7.25-7.22 (m, 2H), 7.20-7.15 (m, 1H), 6.55-6.45 (m, 2H), 4.27 (dd, J = 13.4, 7.1 Hz, 1H), 3.14-3.04 (m, 2H) | null | [('s', [], '1H', 9.81, 9.81), ('d', ['7.1Hz'], '1H', 8.75, 8.75), ('m', [], '1H', 8.72, 8.71), ('d', ['8.2Hz'], '1H', 8.11, 8.11), ('m', [], '2H', 7.52, 7.45), ('m', [], '3H', 7.42, 7.38), ('m', [], '4H', 7.35, 7.32), ('m', [], '2H', 7.25, 7.22), ('m', [], '1H', 7.2, 7.15), ('m', [], '2H', 6.55, 6.45), ('dd', ['13.4Hz'... | 22 | 17 | 21 |
10.1021_acs.orglett.3c03688 | C(=C[C@H](CC(=O)Nc1cccc2cccnc12)c1ccccc1)c1ccccc1 | 45 | 45 | [0.15133554 0.14472657 0.25268619 0.21035158] | [0.14802163 0.23808595 0.84836274 0.28730469] | 13C NMR | 101 MHz | CDCl3 | 169.8, 148.1, 140.0, 138.4, 137.4, 136.4, 134.5, 132.5, 130.4, 129.6, 128.5, 128.0, 127.7, 127.5, 127.3, 126.4, 121.6, 121.6, 116.7, 45.0, 44.6 | null | [(169.8, None, None), (148.1, None, None), (140.0, None, None), (138.4, None, None), (137.4, None, None), (136.4, None, None), (134.5, None, None), (132.5, None, None), (130.4, None, None), (129.6, None, None), (128.5, None, None), (128.0, None, None), (127.7, None, None), (127.5, None, None), (127.3, None, None), (126... | 26 | 22 | 21 |
10.1021_acs.orglett.3c03688 | C(=C[C@@H](CC(=O)Nc1ccc(I)c2cccnc12)c1ccccc1)c1ccccc1 | 45 | 45 | [0.15078323 0.47812502 0.26842729 0.54375003] | [0.14691699 0.57187502 0.84946742 0.76953132] | 1H NMR | 400 MHz | CDCl3 | 9.80 (s, 1H), 8.66 (dd, J = 4.3, 1.6 Hz, 1H), 8.51 (d, J = 8.3 Hz, 1H), 8.34 (dd, J = 8.5, 1.5 Hz, 1H), 8.04 (d, J = 8.3 Hz, 1H), 7.52-7.47 (m, 1H), 7.39-7.28 (m, 6H), 7.25-7.15 (m, 4H), 6.54-6.38 (m, 2H), 4.23 (dd, J = 14.0 Hz, J = 7.2 Hz, 1H), 3.16-3.01 (m, 2H) | null | [('s', [], '1H', 9.8, 9.8), ('dd', ['4.3Hz', '1.6Hz'], '1H', 8.66, 8.66), ('d', ['8.3Hz'], '1H', 8.51, 8.51), ('dd', ['8.5Hz', '1.5Hz'], '1H', 8.34, 8.34), ('d', ['8.3Hz'], '1H', 8.04, 8.04), ('m', [], '1H', 7.52, 7.47), ('m', [], '6H', 7.39, 7.28), ('m', [], '4H', 7.25, 7.15), ('m', [], '2H', 6.54, 6.38), ('dd', "['14... | 21 | 16 | 21 |
10.1021_acs.orglett.3c03688 | C(=C[C@@H](CC(=O)Nc1ccc(I)c2cccnc12)c1ccccc1)c1ccccc1 | 45 | 45 | [0.15078323 0.47812502 0.26842729 0.54375003] | [0.14691699 0.57187502 0.84946742 0.76953132] | 13C NMR | 101 MHz | CDCl3 | 172.3, 148.7, 140.9, 138.4, 137.3, 132.2, 130.8, 128.9, 128.9, 128.6, 127.8, 127.5, 127.0, 126.5, 123.2, 118.1, 45.4, 44.7 | null | [(172.3, None, None), (148.7, None, None), (140.9, None, None), (138.4, None, None), (137.3, None, None), (132.2, None, None), (130.8, None, None), (128.9, None, None), (128.9, None, None), (128.6, None, None), (127.8, None, None), (127.5, None, None), (127.0, None, None), (126.5, None, None), (123.2, None, None), (118... | 26 | 22 | 18 |
10.1021_acs.orglett.3c03688 | C(=C[C@@H](CC(=O)Nc1ccc(Br)c2cccnc12)c1ccccc1)c1ccccc1 | 45 | 45 | [0.15105939 0.79296882 0.27477897 0.85859379] | [0.14912627 0.88750003 0.84504885 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 9.76 (s, 1H), 8.70 (s, 1H), 8.63 (d, J = 8.1 Hz, 1H), 8.48 (d, J = 8.3 Hz, 1H), 7.75 (d, J = 8.4 Hz, 1H), 7.51 (dd, J = 7.7, 3.4 Hz, 1H), 7.39-7.31 (m, 6H), 7.26-7.17 (m, 4H), 6.54-6.44 (m, 2H), 4.24 (q, J = 6.7 Hz, 1H), 3.13-3.03 (m, 2H) | null | [('s', [], '1H', 9.76, 9.76), ('s', [], '1H', 8.7, 8.7), ('d', ['8.1Hz'], '1H', 8.63, 8.63), ('d', ['8.3Hz'], '1H', 8.48, 8.48), ('d', ['8.4Hz'], '1H', 7.75, 7.75), ('dd', ['7.7Hz', '3.4Hz'], '1H', 7.51, 7.51), ('m', [], '6H', 7.39, 7.31), ('m', [], '4H', 7.26, 7.17), ('m', [], '2H', 6.54, 6.44), ('q', ['6.7Hz'], '1H',... | 21 | 16 | 21 |
10.1021_acs.orglett.3c03688 | C(=C[C@@H](CC(=O)Nc1ccc(Br)c2cccnc12)c1ccccc1)c1ccccc1 | 45 | 45 | [0.15105939 0.79296882 0.27477897 0.85859379] | [0.14912627 0.88750003 0.84504885 0.90000006] | 13C NMR | 101 MHz | CDCl3 | 169.8, 148.6, 142.9, 139.1, 137.2, 136.0, 134.3, 132.2, 131.0, 130.7, 129.6, 128.9, 128.6, 127.8, 127.4, 127.2, 126.9, 126.4, 122.7, 117.2, 114.3, 45.4, 44.6 | null | [(169.8, None, None), (148.6, None, None), (142.9, None, None), (139.1, None, None), (137.2, None, None), (136.0, None, None), (134.3, None, None), (132.2, None, None), (131.0, None, None), (130.7, None, None), (129.6, None, None), (128.9, None, None), (128.6, None, None), (127.8, None, None), (127.4, None, None), (127... | 26 | 22 | 23 |
10.1021_acs.orglett.3c03688 | C(=C[C@@H](CC(=O)Nc1ccc(-c2ccccc2)c2cccnc12)c1ccccc1)c1ccccc1 | 46 | 46 | [0.1502309 0.3121094 0.27671208 0.37695316] | [0.14857395 0.40468751 0.84615348 0.45468752] | 1H NMR | 400 MHz | CDCl3 | 9.90 (s, 1H), 8.79 (d, J = 8.0 Hz, 1H), 8.71 (dd, J = 4.1, 1.5 Hz, 1H), 8.24 (dd, J = 8.5, 1.5 Hz, 1H), 7.48 (dd, J = 9.8, 4.8 Hz, 3H), 7.43-7.38 (m, 5H), 7.37-7.32 (m, 5H), 7.25-7.15 (m, 4H), 6.56-6.46 (m, 2H), 4.28 (dd, J = 13.4, 7.3 Hz, 1H), 3.16-3.05 (m, 2H) | null | [('s', [], '1H', 9.9, 9.9), ('d', ['8.0Hz'], '1H', 8.79, 8.79), ('dd', ['4.1Hz', '1.5Hz'], '1H', 8.71, 8.71), ('dd', ['8.5Hz', '1.5Hz'], '1H', 8.24, 8.24), ('dd', ['9.8Hz', '4.8Hz'], '3H', 7.48, 7.48), ('m', [], '5H', 7.43, 7.38), ('m', [], '5H', 7.37, 7.32), ('m', [], '4H', 7.25, 7.15), ('m', [], '2H', 6.56, 6.46), ('... | 26 | 19 | 26 |
10.1021_acs.orglett.3c03688 | C(=C[C@@H](CC(=O)Nc1ccc(-c2ccccc2)c2cccnc12)c1ccccc1)c1ccccc1 | 46 | 46 | [0.1502309 0.3121094 0.27671208 0.37695316] | [0.14857395 0.40468751 0.84615348 0.45468752] | 13C NMR | 101 MHz | CDCl3 | 169.7, 147.9, 143.0, 139.3, 138.4, 137.3, 134.8, 134.4, 133.9, 132.3, 130.6, 130.2, 128.9, 128.6, 128.5, 128.0, 127.8, 127.6, 127.4, 126.9, 126.5, 126.4, 121.6, 116.3, 45.4, 44.7 | null | [(169.7, None, None), (147.9, None, None), (143.0, None, None), (139.3, None, None), (138.4, None, None), (137.3, None, None), (134.8, None, None), (134.4, None, None), (133.9, None, None), (132.3, None, None), (130.6, None, None), (130.2, None, None), (128.9, None, None), (128.6, None, None), (128.5, None, None), (128... | 32 | 26 | 26 |
10.1021_acs.orglett.3c03688 | c1(/C=C/[C@@H](CC(=O)Nc2ccc(-c3ccccc3OC)c3cccnc23)c2ccccc2)ccccc1 | 46 | 46 | [0.15050707 0.66328129 0.30156646 0.72890626] | [0.14802163 0.75703129 0.84615348 0.80625006] | 1H NMR | 400 MHz | CDCl3 | 9.91 (s, 1H), 8.79 (d, J = 7.9 Hz, 1H), 8.71-8.70 (m, 1H), 7.91 (dd, J = 8.5, 1.4 Hz, 1H), 7.45-7.40 (m, 4H), 7.36-7.32 (m, 5H), 7.28-7.16 (m, 5H), 7.10-7.02 (m, 2H), 6.56-6.47 (m, 2H), 4.29 (dd, J = 13.2, 7.3 Hz, 1H), 3.68 (s, 3H), 3.17-3.06 (m, 2H) | null | [('s', [], '1H', 9.91, 9.91), ('d', ['7.9Hz'], '1H', 8.79, 8.79), ('m', [], '1H', 8.71, 8.7), ('dd', ['8.5Hz', '1.4Hz'], '1H', 7.91, 7.91), ('m', [], '4H', 7.45, 7.4), ('m', [], '5H', 7.36, 7.32), ('m', [], '5H', 7.28, 7.16), ('m', [], '2H', 7.1, 7.02), ('m', [], '2H', 6.56, 6.47), ('dd', ['13.2Hz', '7.3Hz'], '1H', 4.2... | 28 | 21 | 28 |
10.1021_acs.orglett.3c03688 | c1(/C=C/[C@@H](CC(=O)Nc2ccc(-c3ccccc3OC)c3cccnc23)c2ccccc2)ccccc1 | 46 | 46 | [0.15050707 0.66328129 0.30156646 0.72890626] | [0.14802163 0.75703129 0.84615348 0.80625006] | 13C NMR | 101 MHz | CDCl3 | 169.6, 157.2, 147.8, 143.1, 138.2, 137.4, 135.5, 133.9, 132.4, 132.2, 131.2, 130.6, 129.4, 128.9, 128.5, 128.1, 127.9, 127.4, 126.9, 126.5, 121.3, 120.9, 116.3, 111.1, 55.6, 45.4, 44.6 | null | [(169.6, None, None), (157.2, None, None), (147.8, None, None), (143.1, None, None), (138.2, None, None), (137.4, None, None), (135.5, None, None), (133.9, None, None), (132.4, None, None), (132.2, None, None), (131.2, None, None), (130.6, None, None), (129.4, None, None), (128.9, None, None), (128.5, None, None), (128... | 33 | 29 | 27 |
10.1021_acs.orglett.3c03688 | C(=C[C@H](CC(=O)Nc1ccc(-c2ccc(F)cc2F)c2cccnc12)c1ccccc1)c1ccccc1 | 47 | 47 | [0.15050707 0.23710939 0.31371747 0.3042969 ] | [0.14802163 0.33046876 0.84615348 0.37968753] | 1H NMR | 400 MHz | CDCl3 | 9.93 (s, 1H), 8.81 (d, J = 7.7 Hz, 1H), 8.74 (s, 1H), 7.95 (d, J = 8.3 Hz, 1H), 7.47-7.31 (m, 10H), 7.24-7.17 (m, 3H), 7.04-6.95 (m, 2H), 6.57-6.47 (m, 2H), 4.31-4.28 (m, 1H), 3.18-3.07 (m, 2H) | null | [('s', [], '1H', 9.93, 9.93), ('d', ['7.7Hz'], '1H', 8.81, 8.81), ('s', [], '1H', 8.74, 8.74), ('d', ['8.3Hz'], '1H', 7.95, 7.95), ('m', [], '10H', 7.47, 7.31), ('m', [], '3H', 7.24, 7.17), ('m', [], '2H', 7.04, 6.95), ('m', [], '2H', 6.57, 6.47), ('m', [], '1H', 4.31, 4.28), ('m', [], '2H', 3.18, 3.07)] | 24 | 19 | 24 |
10.1021_acs.orglett.3c03688 | C(=C[C@H](CC(=O)Nc1ccc(-c2ccc(F)cc2F)c2cccnc12)c1ccccc1)c1ccccc1 | 47 | 47 | [0.15050707 0.23710939 0.31371747 0.3042969 ] | [0.14802163 0.33046876 0.84615348 0.37968753] | 13C NMR | 101 MHz | CDCl3 | 169.8, 148.1, 143.0, 138.2, 137.3, 134.7, 134.5, 133.2, 132.3, 130.7, 129.2, 128.9, 128.5, 127.8, 127.4, 126.9, 126.6, 126.5, 121.9, 116.1, 111.8, 111.7, 104.6, 104.3, 104.0, 45.4, 44.6 | null | [(169.8, None, None), (148.1, None, None), (143.0, None, None), (138.2, None, None), (137.3, None, None), (134.7, None, None), (134.5, None, None), (133.2, None, None), (132.3, None, None), (130.7, None, None), (129.2, None, None), (128.9, None, None), (128.5, None, None), (127.8, None, None), (127.4, None, None), (126... | 32 | 28 | 27 |
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