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 | O(C)C1C(OC)=C(OC)C=C(NC([C@@H](F)C)=O)C=1 | 104 | 104 | [0.1502309 0.09462891 0.29052007 0.15205079] | [0.14857395 0.19560548 0.84836274 0.26445314] | 19F NMR | 377 MHz | CDCl3 | -180.01--180.27 (m) | null | [([-180.01, -180.27], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | O(C)C1C(OC)=C(OC)C=C(NC([C@@H](F)C)=O)C=1 | 104 | 104 | [0.1502309 0.09462891 0.29052007 0.15205079] | [0.14857395 0.19560548 0.84836274 0.26445314] | 13C NMR | 101 MHz | CDCl3 | 168.67 (d, J = 18.0 Hz), 153.42, 135.13, 132.91, 97.72, 88.89 (d, J = 184.6 Hz), 60.99, 56.14, 18.43 (d, J = 21.5 Hz) | null | [(168.67, 'd', 18.0), (153.42, None, None), (135.13, None, None), (132.91, None, None), (97.72, None, None), (88.89, 'd', 184.6), (60.99, None, None), (56.14, None, None), (18.43, 'd', 21.5)] | 12 | 9 | 9 |
10.1021_jacs.4c01506 | C[C@H](F)C(=O)Nc1cccc2ccccc12 | 105 | 105 | [0.15133554 0.35781251 0.27560743 0.40546876] | [0.14857395 0.44531254 0.84725811 0.51562504] | 1H NMR | 400 MHz | CDCl3 | 8.49 (s, 1H), 8.02 (dd, J = 7.6, 1.1 Hz, 1H), 7.94-7.81 (m, 2H), 7.74 (d, J = 8.3 Hz, 1H), 7.60-7.45 (m, 3H), 5.39-5.05 (m, 1H), 1.77 (dd, J = 24.9, 6.8 Hz, 3H) | null | [('s', [], '1H', 8.49, 8.49), ('dd', ['7.6Hz', '1.1Hz'], '1H', 8.02, 8.02), ('m', [], '2H', 7.94, 7.81), ('d', ['8.3Hz'], '1H', 7.74, 7.74), ('m', [], '3H', 7.6, 7.45), ('m', [], '1H', 5.39, 5.05), ('dd', ['24.9Hz', '6.8Hz'], '3H', 1.77, 1.77)] | 12 | 10 | 12 |
10.1021_jacs.4c01506 | C[C@H](F)C(=O)Nc1cccc2ccccc12 | 105 | 105 | [0.15133554 0.35781251 0.27560743 0.40546876] | [0.14857395 0.44531254 0.84725811 0.51562504] | 19F NMR | 377 MHz | CDCl3 | -179.78--180.13 (m) | null | [([-179.78, -180.13], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | C[C@H](F)C(=O)Nc1cccc2ccccc12 | 105 | 105 | [0.15133554 0.35781251 0.27560743 0.40546876] | [0.14857395 0.44531254 0.84725811 0.51562504] | 13C NMR | 101 MHz | CDCl3 | 169.32 (d, J = 17.9 Hz), 134.23, 131.09, 129.02, 126.93, 126.72, 126.32, 126.30, 125.86, 120.55, 120.26, 89.56 (d, J = 184.2 Hz), 18.78 (d, J = 21.4 Hz) | null | [(169.32, 'd', 17.9), (134.23, None, None), (131.09, None, None), (129.02, None, None), (126.93, None, None), (126.72, None, None), (126.32, None, None), (126.3, None, None), (125.86, None, None), (120.55, None, None), (120.26, None, None), (89.56, 'd', 184.2), (18.78, 'd', 21.4)] | 13 | 13 | 13 |
10.1021_jacs.4c01506 | c1(C[C@H](F)C(=O)Nc2ccc(OC)cc2)ccccc1 | 106 | 106 | [0.15105939 0.62890625 0.30432805 0.67421876] | [0.14857395 0.71406254 0.84781045 0.78359376] | 1H NMR | 400 MHz | CDCl3 | 7.70 (s, 1H), 7.44-7.22 (m, 7H), 6.90-6.82 (m, 2H), 5.36-5.02 (m, 1H), 3.79 (s, 3H), 3.51-3.32 (m, 1H), 3.22 (m, 1H) | null | [('s', [], '1H', 7.7, 7.7), ('m', [], '7H', 7.44, 7.22), ('m', [], '2H', 6.9, 6.82), ('m', [], '1H', 5.36, 5.02), ('s', [], '3H', 3.79, 3.79), ('m', [], '1H', 3.51, 3.32), ('m', [], '1H', 3.22, 3.22)] | 16 | 9 | 16 |
10.1021_jacs.4c01506 | c1(C[C@H](F)C(=O)Nc2ccc(OC)cc2)ccccc1 | 106 | 106 | [0.15105939 0.62890625 0.30432805 0.67421876] | [0.14857395 0.71406254 0.84781045 0.78359376] | 19F NMR | 377 MHz | CDCl3 | -187.28--187.59 (m) | null | [([-187.28, -187.59], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)(F)CCCc2ccccc2)cc1 | 108 | 108 | [0.15174978 0.35781251 0.36287391 0.40664064] | [0.14802163 0.44609378 0.84836274 0.48828129] | 1H NMR | 400 MHz | CDCl3 | 7.98 (d, J = 8.1 Hz, 1H), 7.52-7.43 (m, 2H), 7.30-7.24 (m, 2H), 7.21-7.10 (m, 3H), 6.93-6.77 (m, 2H), 3.80 (s, 3H), 2.71-2.54 (m, 2H), 2.19-2.00 (m, 1H), 1.95-1.77 (m, 2H), 1.74-1.65 (m, 1H), 1.62 (d, J = 22.5 Hz, 3H) | null | [('d', ['8.1Hz'], '1H', 7.98, 7.98), ('m', [], '2H', 7.52, 7.43), ('m', [], '2H', 7.3, 7.24), ('m', [], '3H', 7.21, 7.1), ('m', [], '2H', 6.93, 6.77), ('s', [], '3H', 3.8, 3.8), ('m', [], '2H', 2.71, 2.54), ('m', [], '1H', 2.19, 2.0), ('m', [], '2H', 1.95, 1.77), ('m', [], '1H', 1.74, 1.65), ('d', ['22.5Hz'], '3H', 1.6... | 22 | 11 | 22 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)(F)CCCc2ccccc2)cc1 | 108 | 108 | [0.15174978 0.35781251 0.36287391 0.40664064] | [0.14802163 0.44609378 0.84836274 0.48828129] | 19F NMR | 377 MHz | CDCl3 | -154.63--154.96 (m) | null | [([-154.63, -154.96], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)(F)CCCc2ccccc2)cc1 | 108 | 108 | [0.15174978 0.35781251 0.36287391 0.40664064] | [0.14802163 0.44609378 0.84836274 0.48828129] | 13C NMR | 101 MHz | CDCl3 | 170.30 (d, J = 19.7 Hz), 156.72, 141.69, 130.02, 128.42, 128.41, 125.94, 121.61, 114.22, 98.73 (d, J = 185.4 Hz), 55.52, 37.74 (d, J = 22.0 Hz), 35.67, 25.09 (d, J = 2.8 Hz), 23.96 (d, J = 23.9 Hz) | null | [(170.3, 'd', 19.7), (156.72, None, None), (141.69, None, None), (130.02, None, None), (128.42, None, None), (128.41, None, None), (125.94, None, None), (121.61, None, None), (114.22, None, None), (98.73, 'd', 185.4), (55.52, None, None), (37.74, 'd', 22.0), (35.67, None, None), (25.09, 'd', 2.8), (23.96, 'd', 23.9)] | 19 | 15 | 15 |
10.1021_jacs.4c01506 | CCCCC(C)(F)C(=O)Nc1ccc(OC)cc1 | 108 | 108 | [0.1516117 0.77734382 0.33774339 0.82031257] | [0.14967859 0.86328132 0.84560114 0.87734376] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 7.2 Hz, 1H), 7.48 (d, J = 9.0 Hz, 2H), 6.88 (d, J = 9.0 Hz, 2H), 3.80 (s, 3H), 2.13-1.93 (m, 1H), 1.90-1.72 (m, 1H), 1.62 (d, J = 22.5 Hz, 3H), 1.51-1.41 (m, 1H), 1.39-1.24 (m, 3H), 0.89 (t, J = 7.1 Hz, 3H) | null | [('d', ['7.2Hz'], '1H', 8.0, 8.0), ('d', ['9.0Hz'], '2H', 7.48, 7.48), ('d', ['9.0Hz'], '2H', 6.88, 6.88), ('s', [], '3H', 3.8, 3.8), ('m', [], '1H', 2.13, 1.93), ('m', [], '1H', 1.9, 1.72), ('d', ['22.5Hz'], '3H', 1.62, 1.62), ('m', [], '1H', 1.51, 1.41), ('m', [], '3H', 1.39, 1.24), ('t', ['7.1Hz'], '3H', 0.89, 0.89)... | 20 | 9 | 20 |
10.1021_jacs.4c01506 | CCCCC(C)(F)C(=O)Nc1ccc(OC)cc1 | 108 | 108 | [0.1516117 0.77734382 0.33774339 0.82031257] | [0.14967859 0.86328132 0.84560114 0.87734376] | 19F NMR | 377 MHz | CDCl3 | -154.69--155.02 (m) | null | [([-154.69, -155.02], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CCCCC(C)(F)C(=O)Nc1ccc(OC)cc1 | 108 | 108 | [0.1516117 0.77734382 0.33774339 0.82031257] | [0.14967859 0.86328132 0.84560114 0.87734376] | 13C NMR | 101 MHz | CDCl3 | 170.64 (d, J = 19.8 Hz), 156.82, 130.23, 121.74, 114.34, 99.01 (d, J = 185.1 Hz), 55.63, 38.05 (d, J = 22.0 Hz), 25.45 (d, J = 2.8 Hz), 24.03 (d, J = 23.9 Hz), 22.75, 14.01 | null | [(170.64, 'd', 19.8), (156.82, None, None), (130.23, None, None), (121.74, None, None), (114.34, None, None), (99.01, 'd', 185.1), (55.63, None, None), (38.05, 'd', 22.0), (25.45, 'd', 2.8), (24.03, 'd', 23.9), (22.75, None, None), (14.01, None, None)] | 14 | 12 | 12 |
10.1021_jacs.4c01506 | CCCC(C)(F)C(=O)Nc1ccc(OC)cc1 | 109 | 109 | [0.15105939 0.37031251 0.32310692 0.41328126] | [0.14802163 0.45507816 0.85001971 0.59453128] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 8.2 Hz, 1H), 7.52-7.39 (m, 2H), 6.92-6.83 (m, 2H), 3.79 (s, 3H), 2.12-1.92 (m, 1H), 1.88-1.72 (m, 1H), 1.61 (d, J = 22.6 Hz, 3H), 1.56-1.47 (m, 1H), 1.42-1.31 (m, 1H), 0.93 (t, J = 7.4 Hz, 3H) | null | [('d', ['8.2Hz'], '1H', 8.0, 8.0), ('m', [], '2H', 7.52, 7.39), ('m', [], '2H', 6.92, 6.83), ('s', [], '3H', 3.79, 3.79), ('m', [], '1H', 2.12, 1.92), ('m', [], '1H', 1.88, 1.72), ('d', ['22.6Hz'], '3H', 1.61, 1.61), ('m', [], '1H', 1.56, 1.47), ('m', [], '1H', 1.42, 1.31), ('t', ['7.4Hz'], '3H', 0.93, 0.93)] | 18 | 8 | 18 |
10.1021_jacs.4c01506 | CCCC(C)(F)C(=O)Nc1ccc(OC)cc1 | 109 | 109 | [0.15105939 0.37031251 0.32310692 0.41328126] | [0.14802163 0.45507816 0.85001971 0.59453128] | 19F NMR | 377 MHz | CDCl3 | -154.68--154.93 (m) | null | [([-154.68, -154.93], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CCCC(C)(F)C(=O)Nc1ccc(OC)cc1 | 109 | 109 | [0.15105939 0.37031251 0.32310692 0.41328126] | [0.14802163 0.45507816 0.85001971 0.59453128] | 13C NMR | 101 MHz | CDCl3 | 170.62 (d, J = 19.8 Hz), 156.83, 130.22, 121.75, 114.34, 99.01 (d, J = 185.1 Hz), 55.63, 40.41 (d, J = 21.9 Hz), 24.01 (d, J = 23.9 Hz), 16.80 (d, J = 3.1 Hz), 14.13 | null | [(170.62, 'd', 19.8), (156.83, None, None), (130.22, None, None), (121.75, None, None), (114.34, None, None), (99.01, 'd', 185.1), (55.63, None, None), (40.41, 'd', 21.9), (24.01, 'd', 23.9), (16.8, 'd', 3.1), (14.13, None, None)] | 13 | 11 | 11 |
10.1021_jacs.4c01506 | O(C)CCCC(C(NC1C=CC(OC)=CC=1)=O)(F)C | 109 | 109 | [0.15105939 0.76015626 0.34492353 0.80234381] | [0.14912627 0.84375007 0.84725811 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 8.11-7.93 (m, 1H), 7.53-7.42 (m, 2H), 6.93-6.83 (m, 2H), 3.79 (s, 3H), 3.38 (td, J = 6.4, 2.7 Hz, 2H), 3.31 (s, 3H), 2.19-2.00 (m, 1H), 2.00-1.85 (m, 1H), 1.84-1.69 (m, 1H), 1.69-1.54 (m, 4H) | null | [('m', [], '1H', 8.11, 7.93), ('m', [], '2H', 7.53, 7.42), ('m', [], '2H', 6.93, 6.83), ('s', [], '3H', 3.79, 3.79), ('td', ['6.4Hz', '2.7Hz'], '2H', 3.38, 3.38), ('s', [], '3H', 3.31, 3.31), ('m', [], '1H', 2.19, 2.0), ('m', [], '1H', 2.0, 1.85), ('m', [], '1H', 1.84, 1.69), ('m', [], '4H', 1.69, 1.54)] | 20 | 9 | 20 |
10.1021_jacs.4c01506 | O(C)CCCC(C(NC1C=CC(OC)=CC=1)=O)(F)C | 109 | 109 | [0.15105939 0.76015626 0.34492353 0.80234381] | [0.14912627 0.84375007 0.84725811 0.88750003] | 19F NMR | 377 MHz | CDCl3 | -154.89--155.22 (m) | null | [([-154.89, -155.22], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | O(C)CCCC(C(NC1C=CC(OC)=CC=1)=O)(F)C | 109 | 109 | [0.15105939 0.76015626 0.34492353 0.80234381] | [0.14912627 0.84375007 0.84725811 0.88750003] | 13C NMR | 101 MHz | CDCl3 | 170.24 (d, J = 19.8 Hz), 156.73, 130.03, 121.65, 114.21, 98.60 (d, J = 185.6 Hz), 72.10, 58.52, 55.50, 34.78 (d, J = 22.1 Hz), 23.85 (d, J = 23.9 Hz), 23.57 (d, J = 3.0 Hz) | null | [(170.24, 'd', 19.8), (156.73, None, None), (130.03, None, None), (121.65, None, None), (114.21, None, None), (98.6, 'd', 185.6), (72.1, None, None), (58.52, None, None), (55.5, None, None), (34.78, 'd', 22.1), (23.85, 'd', 23.9), (23.57, 'd', 3.0)] | 14 | 12 | 12 |
10.1021_jacs.4c01506 | COc1ccc(COC(CCCC(C)(C(Nc2ccc(OC)cc2)=O)F)=O)cc1 | 110 | 110 | [0.1509213 0.75703129 0.36950176 0.80390629] | [0.14802163 0.81640632 0.84946742 0.85859379] | 1H NMR | 400 MHz | CDCl3 | 8.01 (d, J = 8.0 Hz, 1H), 7.53-7.41 (m, 2H), 7.36-7.17 (m, 2H), 6.91-6.81 (m, 4H), 5.04 (s, 2H), 3.80 (s, 6H), 2.50-2.20 (m, 2H), 2.20-1.98 (m, 1H), 1.96-1.80 (m, 2H), 1.75-1.66 (m, 1H), 1.62 (d, J = 22.5 Hz, 3H) | null | [('d', ['8.0Hz'], '1H', 8.01, 8.01), ('m', [], '2H', 7.53, 7.41), ('m', [], '2H', 7.36, 7.17), ('m', [], '4H', 6.91, 6.81), ('s', [], '2H', 5.04, 5.04), ('s', [], '6H', 3.8, 3.8), ('m', [], '2H', 2.5, 2.2), ('m', [], '1H', 2.2, 1.98), ('m', [], '2H', 1.96, 1.8), ('m', [], '1H', 1.75, 1.66), ('d', ['22.5Hz'], '3H', 1.62... | 26 | 12 | 26 |
10.1021_jacs.4c01506 | COc1ccc(COC(CCCC(C)(C(Nc2ccc(OC)cc2)=O)F)=O)cc1 | 110 | 110 | [0.1509213 0.75703129 0.36950176 0.80390629] | [0.14802163 0.81640632 0.84946742 0.85859379] | 19F NMR | 377 MHz | CDCl3 | -155.11--155.44 (m) | null | [([-155.11, -155.44], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | COc1ccc(COC(CCCC(C)(C(Nc2ccc(OC)cc2)=O)F)=O)cc1 | 110 | 110 | [0.1509213 0.75703129 0.36950176 0.80390629] | [0.14802163 0.81640632 0.84946742 0.85859379] | 13C NMR | 101 MHz | CDCl3 | 172.93, 170.08 (d, J = 19.7 Hz), 159.64, 156.77, 130.12, 129.98, 128.07, 121.72, 114.22, 113.96, 98.47 (d, J = 185.9 Hz), 66.11, 55.51, 55.29, 37.29 (d, J = 22.0 Hz), 33.91, 23.83 (d, J = 23.9 Hz), 18.86 (d, J = 3.4 Hz) | null | [(172.93, None, None), (170.08, 'd', 19.7), (159.64, None, None), (156.77, None, None), (130.12, None, None), (129.98, None, None), (128.07, None, None), (121.72, None, None), (114.22, None, None), (113.96, None, None), (98.47, 'd', 185.9), (66.11, None, None), (55.51, None, None), (55.29, None, None), (37.29, 'd', 22.... | 22 | 18 | 18 |
10.1021_jacs.4c01506 | O(C1=CC=CC=C1)CCCC(C(NC1C=CC(OC)=CC=1)=O)(F)C | 111 | 111 | [0.15105939 0.37070315 0.3410573 0.41328126] | [0.1474693 0.42773441 0.85001971 0.60859379] | 1H NMR | 400 MHz | CDCl3 | 8.04 (d, J = 8.0 Hz, 1H), 7.52-7.44 (m, 2H), 7.34-7.21 (m, 2H), 6.93 (t, J = 7.3 Hz, 1H), 6.88 (m, 4H), 4.06-3.87 (m, 2H), 3.80 (s, 3H), 2.25 (m, 1H), 2.13-1.95 (m, 2H), 1.91-1.79 (m, 1H), 1.67 (d, J = 22.5 Hz, 3H) | null | [('d', ['8.0Hz'], '1H', 8.04, 8.04), ('m', [], '2H', 7.52, 7.44), ('m', [], '2H', 7.34, 7.21), ('t', ['7.3Hz'], '1H', 6.93, 6.93), ('m', [], '4H', 6.88, 6.88), ('m', [], '2H', 4.06, 3.87), ('s', [], '3H', 3.8, 3.8), ('m', [], '1H', 2.25, 2.25), ('m', [], '2H', 2.13, 1.95), ('m', [], '1H', 1.91, 1.79), ('d', ['22.5Hz'],... | 22 | 11 | 22 |
10.1021_jacs.4c01506 | O(C1=CC=CC=C1)CCCC(C(NC1C=CC(OC)=CC=1)=O)(F)C | 111 | 111 | [0.15105939 0.37070315 0.3410573 0.41328126] | [0.1474693 0.42773441 0.85001971 0.60859379] | 19F NMR | 377 MHz | CDCl3 | -154.83--155.04 (m) | null | [([-154.83, -155.04], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | O(C1=CC=CC=C1)CCCC(C(NC1C=CC(OC)=CC=1)=O)(F)C | 111 | 111 | [0.15105939 0.37070315 0.3410573 0.41328126] | [0.1474693 0.42773441 0.85001971 0.60859379] | 13C NMR | 101 MHz | CDCl3 | 170.15 (d, J = 19.6 Hz), 158.86, 156.80, 129.99, 129.46, 121.69, 120.72, 114.49, 114.25, 98.60 (d, J = 185.6 Hz), 67.21, 55.52, 34.80 (d, J = 22.2 Hz), 23.94 (d, J = 23.9 Hz), 23.49 (d, J = 2.9 Hz) | null | [(170.15, 'd', 19.6), (158.86, None, None), (156.8, None, None), (129.99, None, None), (129.46, None, None), (121.69, None, None), (120.72, None, None), (114.49, None, None), (114.25, None, None), (98.6, 'd', 185.6), (67.21, None, None), (55.52, None, None), (34.8, 'd', 22.2), (23.94, 'd', 23.9), (23.49, 'd', 2.9)] | 19 | 15 | 15 |
10.1021_jacs.4c01506 | COc1ccc(NC(C(C)(CCCO[Si](C)(C)C(C)(C)C)F)=O)cc1 | 111 | 111 | [0.15105939 0.76015626 0.35182752 0.80234381] | [0.14857395 0.81640632 0.83731635 0.85859379] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 8.5 Hz, 1H), 7.60-7.33 (m, 2H), 7.00-6.79 (m, 2H), 3.79 (s, 3H), 3.67-3.56 (m, 2H), 2.23-1.79 (m, 2H), 1.74-1.67 (m, 1H), 1.63 (d, J = 22.4 Hz, 3H), 1.59-1.51 (m, 1H), 0.88 (s, 9H), 0.03 (s, 6H) | null | [('d', ['8.5Hz'], '1H', 8.0, 8.0), ('m', [], '2H', 7.6, 7.33), ('m', [], '2H', 7.0, 6.79), ('s', [], '3H', 3.79, 3.79), ('m', [], '2H', 3.67, 3.56), ('m', [], '2H', 2.23, 1.79), ('m', [], '1H', 1.74, 1.67), ('d', ['22.4Hz'], '3H', 1.63, 1.63), ('m', [], '1H', 1.59, 1.51), ('s', [], '9H', 0.88, 0.88), ('s', [], '6H', 0.... | 32 | 10 | 32 |
10.1021_jacs.4c01506 | COc1ccc(NC(C(C)(CCCO[Si](C)(C)C(C)(C)C)F)=O)cc1 | 111 | 111 | [0.15105939 0.76015626 0.35182752 0.80234381] | [0.14857395 0.81640632 0.83731635 0.85859379] | 19F NMR | 377 MHz | CDCl3 | -154.43--154.76 (m) | null | [([-154.43, -154.76], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | COc1ccc(NC(C(C)(CCCO[Si](C)(C)C(C)(C)C)F)=O)cc1 | 111 | 111 | [0.15105939 0.76015626 0.35182752 0.80234381] | [0.14857395 0.81640632 0.83731635 0.85859379] | 13C NMR | 101 MHz | CDCl3 | 170.45 (d, J = 19.7 Hz), 156.82, 130.19, 121.76, 114.32, 98.80 (d, J = 185.4 Hz), 62.83, 55.60, 34.75 (d, J = 22.0 Hz), 26.80 (d, J = 2.9 Hz), 26.06, 23.96 (d, J = 23.9 Hz), 18.45,-5.20 | null | [(170.45, 'd', 19.7), (156.82, None, None), (130.19, None, None), (121.76, None, None), (114.32, None, None), (98.8, 'd', 185.4), (62.83, None, None), (55.6, None, None), (34.75, 'd', 22.0), (26.8, 'd', 2.9), (26.06, None, None), (23.96, 'd', 23.9), (18.45, None, None), (-5.2, None, None)] | 19 | 14 | 14 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)(F)CCCCCBr)cc1 | 112 | 112 | [0.15133554 0.37031251 0.36563551 0.41328126] | [0.14802163 0.45468752 0.84946742 0.609375 ] | 1H NMR | 400 MHz | CDCl3 | 8.01 (d, J = 8.1 Hz, 1H), 7.56-7.42 (m, 2H), 7.01-6.72 (m, 2H), 3.79 (s, 3H), 3.38 (t, J = 6.7 Hz, 2H), 2.16-1.94 (m, 1H), 1.90-1.77 (m, 3H), 1.62 (d, J = 22.5 Hz, 3H), 1.56-1.50 (m, 1H), 1.45 (dt, J = 10.4, 6.8 Hz, 2H), 1.41-1.30 (m, 1H) | null | [('d', ['8.1Hz'], '1H', 8.01, 8.01), ('m', [], '2H', 7.56, 7.42), ('m', [], '2H', 7.01, 6.72), ('s', [], '3H', 3.79, 3.79), ('t', ['6.7Hz'], '2H', 3.38, 3.38), ('m', [], '1H', 2.16, 1.94), ('m', [], '3H', 1.9, 1.77), ('d', ['22.5Hz'], '3H', 1.62, 1.62), ('m', [], '1H', 1.56, 1.5), ('dt', ['10.4Hz', '6.8Hz'], '2H', 1.45... | 21 | 10 | 21 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)(F)CCCCCBr)cc1 | 112 | 112 | [0.15133554 0.37031251 0.36563551 0.41328126] | [0.14802163 0.45468752 0.84946742 0.609375 ] | 19F NMR | 377 MHz | CDCl3 | -154.79--155.12 (m) | null | [([-154.79, -155.12], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)(F)CCCCCBr)cc1 | 112 | 112 | [0.15133554 0.37031251 0.36563551 0.41328126] | [0.14802163 0.45468752 0.84946742 0.609375 ] | 13C NMR | 101 MHz | CDCl3 | 170.29 (d, J = 19.7 Hz), 156.76, 130.02, 121.64, 114.24, 98.71 (d, J = 185.6 Hz), 55.52, 37.91 (d, J = 22.1 Hz), 33.62, 32.47, 27.99, 23.98 (d, J = 23.9 Hz), 22.47 (d, J = 2.9 Hz) | null | [(170.29, 'd', 19.7), (156.76, None, None), (130.02, None, None), (121.64, None, None), (114.24, None, None), (98.71, 'd', 185.6), (55.52, None, None), (37.91, 'd', 22.1), (33.62, None, None), (32.47, None, None), (27.99, None, None), (23.98, 'd', 23.9), (22.47, 'd', 2.9)] | 15 | 13 | 13 |
10.1021_jacs.4c01506 | CC(C(Nc1ccc(OC)cc1)=O)(F)CCCCCC(C)(C)O | 112 | 112 | [0.15119747 0.78632817 0.38551901 0.82968756] | [0.14802163 0.84375007 0.84946742 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 8.5 Hz, 1H), 7.52-7.42 (m, 2H), 6.87 (dd, J = 9.6, 2.8 Hz, 2H), 3.79 (s, 3H), 3.78 (s, 1H), 2.15-1.94 (m, 1H), 1.81 (m, 1H), 1.61 (d, J = 22.5 Hz, 3H), 1.56-1.46 (m, 1H), 1.48-1.38 (m, 2H), 1.39-1.30 (m, 3H), 1.23 (dd, J = 13.1, 5.6 Hz, 2H), 1.19 (s, 6H) | null | [('d', ['8.5Hz'], '1H', 8.0, 8.0), ('m', [], '2H', 7.52, 7.42), ('dd', ['9.6Hz', '2.8Hz'], '2H', 6.87, 6.87), ('s', [], '3H', 3.79, 3.79), ('s', [], '1H', 3.78, 3.78), ('m', [], '1H', 2.15, 1.94), ('m', [], '1H', 1.81, 1.81), ('d', ['22.5Hz'], '3H', 1.61, 1.61), ('m', [], '1H', 1.56, 1.46), ('m', [], '2H', 1.48, 1.38),... | 28 | 12 | 28 |
10.1021_jacs.4c01506 | CC(C(Nc1ccc(OC)cc1)=O)(F)CCCCCC(C)(C)O | 112 | 112 | [0.15119747 0.78632817 0.38551901 0.82968756] | [0.14802163 0.84375007 0.84946742 0.88750003] | 19F NMR | 377 MHz | CDCl3 | -154.73--155.06 (m) | null | [([-154.73, -155.06], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C(Nc1ccc(OC)cc1)=O)(F)CCCCCC(C)(C)O | 112 | 112 | [0.15119747 0.78632817 0.38551901 0.82968756] | [0.14802163 0.84375007 0.84946742 0.88750003] | 13C NMR | 101 MHz | CDCl3 | 170.60 (d, J = 19.7 Hz), 156.85, 130.19, 121.76, 114.36, 98.98 (d, J = 185.2 Hz), 71.11, 55.64, 43.90, 38.20 (d, J = 21.9 Hz), 30.11, 29.34 (d, J = 8.6 Hz), 24.21, 24.06 (d, J = 23.9 Hz), 23.31 (d, J = 3.2 Hz) | null | [(170.6, 'd', 19.7), (156.85, None, None), (130.19, None, None), (121.76, None, None), (114.36, None, None), (98.98, 'd', 185.2), (71.11, None, None), (55.64, None, None), (43.9, None, None), (38.2, 'd', 21.9), (30.11, None, None), (29.34, 'd', 8.6), (24.21, None, None), (24.06, 'd', 23.9), (23.31, 'd', 3.2)] | 18 | 15 | 15 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)(F)CCCCOC(C)=O)cc1 | 113 | 113 | [0.15064514 0.39648441 0.38496669 0.44257813] | [0.14691699 0.45546876 0.85001971 0.61015628] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 8.1 Hz, 1H), 7.51-7.43 (m, 2H), 6.92-6.84 (m, 2H), 4.04 (t, J = 6.6 Hz, 2H), 3.79 (s, 3H), 2.17-1.96 (m, 4H), 1.93-1.73 (m, 1H), 1.70-1.51 (m, 6H), 1.44-1.36 (m, 1H) | null | [('d', ['8.1Hz'], '1H', 8.0, 8.0), ('m', [], '2H', 7.51, 7.43), ('m', [], '2H', 6.92, 6.84), ('t', ['6.6Hz'], '2H', 4.04, 4.04), ('s', [], '3H', 3.79, 3.79), ('m', [], '4H', 2.17, 1.96), ('m', [], '1H', 1.93, 1.73), ('m', [], '6H', 1.7, 1.51), ('m', [], '1H', 1.44, 1.36)] | 22 | 10 | 22 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)(F)CCCCOC(C)=O)cc1 | 113 | 113 | [0.15064514 0.39648441 0.38496669 0.44257813] | [0.14691699 0.45546876 0.85001971 0.61015628] | 19F NMR | 377 MHz | CDCl3 | -155.00--155.21 (m) | null | [([-155.0, -155.21], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)(F)CCCCOC(C)=O)cc1 | 113 | 113 | [0.15064514 0.39648441 0.38496669 0.44257813] | [0.14691699 0.45546876 0.85001971 0.61015628] | 13C NMR | 101 MHz | CDCl3 | 171.18, 170.22 (d, J = 19.7 Hz), 156.78, 129.98, 121.68, 114.24, 98.64 (d, J = 185.7 Hz), 64.11, 55.51, 37.70 (d, J = 22.0 Hz), 28.47, 23.94 (d, J = 23.9 Hz), 20.97, 19.91 (d, J = 3.1 Hz) | null | [(171.18, None, None), (170.22, 'd', 19.7), (156.78, None, None), (129.98, None, None), (121.68, None, None), (114.24, None, None), (98.64, 'd', 185.7), (64.11, None, None), (55.51, None, None), (37.7, 'd', 22.0), (28.47, None, None), (23.94, 'd', 23.9), (20.97, None, None), (19.91, 'd', 3.1)] | 16 | 14 | 14 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)(F)CCCN2C(=O)c3ccccc3C2=O)cc1 | 113 | 113 | [0.1509213 0.78828129 0.38054815 0.84609376] | [0.14912627 0.86328132 0.84725811 0.87734376] | 1H NMR | 400 MHz | CDCl3 | 7.99 (d, J = 8.3 Hz, 1H), 7.83 (dd, J = 5.5, 3.0 Hz, 2H), 7.70 (dd, J = 5.5, 3.0 Hz, 2H), 7.54-7.32 (m, 2H), 6.90-6.81 (m, 2H), 3.79 (s, 3H), 3.72 (t, J = 6.9 Hz, 2H), 2.22-2.03 (m, 1H), 1.98-1.83 (m, 2H), 1.81-1.71 (m, 1H), 1.62 (d, J = 22.5 Hz, 3H) | null | [('d', ['8.3Hz'], '1H', 7.99, 7.99), ('dd', ['5.5Hz', '3.0Hz'], '2H', 7.83, 7.83), ('dd', ['5.5Hz', '3.0Hz'], '2H', 7.7, 7.7), ('m', [], '2H', 7.54, 7.32), ('m', [], '2H', 6.9, 6.81), ('s', [], '3H', 3.79, 3.79), ('t', ['6.9Hz'], '2H', 3.72, 3.72), ('m', [], '1H', 2.22, 2.03), ('m', [], '2H', 1.98, 1.83), ('m', [], '1H... | 21 | 10 | 21 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)(F)CCCN2C(=O)c3ccccc3C2=O)cc1 | 113 | 113 | [0.1509213 0.78828129 0.38054815 0.84609376] | [0.14912627 0.86328132 0.84725811 0.87734376] | 19F NMR | 377 MHz | CDCl3 | -154.55--154.88 (m) | null | [([-154.55, -154.88], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)(F)CCCN2C(=O)c3ccccc3C2=O)cc1 | 113 | 113 | [0.1509213 0.78828129 0.38054815 0.84609376] | [0.14912627 0.86328132 0.84725811 0.87734376] | 13C NMR | 101 MHz | CDCl3 | 169.99 (d, J = 19.7 Hz), 168.47, 156.88, 134.09, 132.20, 130.03, 123.40, 121.84, 114.33, 98.50 (d, J = 186.3 Hz), 55.63, 37.71, 35.48 (d, J = 22.1 Hz), 23.98 (d, J = 23.9 Hz), 22.92 (d, J = 2.8 Hz) | null | [(169.99, 'd', 19.7), (168.47, None, None), (156.88, None, None), (134.09, None, None), (132.2, None, None), (130.03, None, None), (123.4, None, None), (121.84, None, None), (114.33, None, None), (98.5, 'd', 186.3), (55.63, None, None), (37.71, None, None), (35.48, 'd', 22.1), (23.98, 'd', 23.9), (22.92, 'd', 2.8)] | 21 | 15 | 15 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)(F)CC2CCCCC2)cc1 | 114 | 114 | [0.15105939 0.45078127 0.32780163 0.49843751] | [0.14857395 0.53789065 0.84836274 0.60742191] | 1H NMR | 400 MHz | CDCl3 | 8.03 (d, J = 8.5 Hz, 1H), 7.53-7.37 (m, 2H), 7.13-6.75 (m, 2H), 3.80 (s, 3H), 2.07-1.89 (m, 1H), 1.83-1.67 (m, 4H), 1.67-1.56 (m, 5H), 1.53 (m, 1H), 1.28-1.08 (m, 3H), 1.04-0.89 (m, 2H) | null | [('d', ['8.5Hz'], '1H', 8.03, 8.03), ('m', [], '2H', 7.53, 7.37), ('m', [], '2H', 7.13, 6.75), ('s', [], '3H', 3.8, 3.8), ('m', [], '1H', 2.07, 1.89), ('m', [], '4H', 1.83, 1.67), ('m', [], '5H', 1.67, 1.56), ('m', [], '1H', 1.53, 1.53), ('m', [], '3H', 1.28, 1.08), ('m', [], '2H', 1.04, 0.89)] | 24 | 10 | 24 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)(F)CC2CCCCC2)cc1 | 114 | 114 | [0.15105939 0.45078127 0.32780163 0.49843751] | [0.14857395 0.53789065 0.84836274 0.60742191] | 19F NMR | 377 MHz | CDCl3 | -152.25--152.89 (m) | null | [([-152.25, -152.89], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)(F)CC2CCCCC2)cc1 | 114 | 114 | [0.15105939 0.45078127 0.32780163 0.49843751] | [0.14857395 0.53789065 0.84836274 0.60742191] | 13C NMR | 101 MHz | CDCl3 | 170.86 (d, J = 19.7 Hz), 156.85, 130.25, 121.86, 114.37, 99.34 (d, J = 186.1 Hz), 55.63, 45.20 (d, J = 20.7 Hz), 34.55 (d, J = 1.7 Hz), 33.91, 33.68, 26.38, 26.28, 25.04, 24.80 | null | [(170.86, 'd', 19.7), (156.85, None, None), (130.25, None, None), (121.86, None, None), (114.37, None, None), (99.34, 'd', 186.1), (55.63, None, None), (45.2, 'd', 20.7), (34.55, 'd', 1.7), (33.91, None, None), (33.68, None, None), (26.38, None, None), (26.28, None, None), (25.04, None, None), (24.8, None, None)] | 17 | 13 | 15 |
10.1021_jacs.4c01506 | COc1cc(OC)cc(NC(=O)C(C)(F)CCCc2ccccc2)c1 | 115 | 115 | [0.15078323 0.09121094 0.36066463 0.15390625] | [0.14691699 0.19433596 0.85112439 0.34980469] | 1H NMR | 400 MHz | CDCl3 | 8.04 (d, J = 8.9 Hz, 1H), 7.30-7.24 (m, 2H), 7.21-7.12 (m, 3H), 6.81 (d, J = 2.3 Hz, 2H), 6.26 (t, J = 2.3 Hz, 1H), 3.77 (s, 6H), 2.71-2.54 (m, 2H), 2.20-1.98 (m, 1H), 1.94-1.75 (m, 2H), 1.74-1.65 (m, 1H), 1.60 (d, J = 22.5 Hz, 3H) | null | [('d', ['8.9Hz'], '1H', 8.04, 8.04), ('m', [], '2H', 7.3, 7.24), ('m', [], '3H', 7.21, 7.12), ('d', ['2.3Hz'], '2H', 6.81, 6.81), ('t', ['2.3Hz'], '1H', 6.26, 6.26), ('s', [], '6H', 3.77, 3.77), ('m', [], '2H', 2.71, 2.54), ('m', [], '1H', 2.2, 1.98), ('m', [], '2H', 1.94, 1.75), ('m', [], '1H', 1.74, 1.65), ('d', ['22... | 24 | 11 | 24 |
10.1021_jacs.4c01506 | COc1cc(OC)cc(NC(=O)C(C)(F)CCCc2ccccc2)c1 | 115 | 115 | [0.15078323 0.09121094 0.36066463 0.15390625] | [0.14691699 0.19433596 0.85112439 0.34980469] | 19F NMR | 377 MHz | CDCl3 | -154.55--154.88 (m) | null | [([-154.55, -154.88], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | COc1cc(OC)cc(NC(=O)C(C)(F)CCCc2ccccc2)c1 | 115 | 115 | [0.15078323 0.09121094 0.36066463 0.15390625] | [0.14691699 0.19433596 0.85112439 0.34980469] | 13C NMR | 101 MHz | CDCl3 | 170.71 (d, J = 19.6 Hz), 161.22, 141.70, 138.74, 128.49, 126.05, 98.77 (d, J = 185.9 Hz), 98.10, 97.45, 55.50, 37.80 (d, J = 22.0 Hz), 35.73, 25.11 (d, J = 2.9 Hz), 23.98 (d, J = 23.9 Hz) | null | [(170.71, 'd', 19.6), (161.22, None, None), (141.7, None, None), (138.74, None, None), (128.49, None, None), (126.05, None, None), (98.77, 'd', 185.9), (98.1, None, None), (97.45, None, None), (55.5, None, None), (37.8, 'd', 22.0), (35.73, None, None), (25.11, 'd', 2.9), (23.98, 'd', 23.9)] | 20 | 15 | 14 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC(C)(C)CCOc2ccc3c(C)cc(=O)oc3c2)c1 | 116 | 116 | [0.15078323 0.15859376 0.4385417 0.23515626] | [0.14912627 0.25078126 0.80749112 0.29375001] | 1H NMR | 400 MHz | CDCl3 | 8.07 (d, J = 6.7 Hz, 1H), 7.47 (d, J = 8.8 Hz, 1H), 7.43 (d, J = 1.6 Hz, 2H), 7.22 (t, J = 1.6 Hz, 1H), 6.86 (dd, J = 8.8, 2.5 Hz, 1H), 6.81 (d, J = 2.4 Hz, 1H), 6.11 (d, J = 1.1 Hz, 1H), 5.25-5.05 (m, 1H), 4.13 (t, J = 7.0 Hz, 2H), 2.38 (d, J = 1.1 Hz, 3H), 2.27-2.06 (m, 1H), 1.93-1.82 (m, 3H), 1.32 (s, 18H), 1.13 (s,... | null | [('d', ['6.7Hz'], '1H', 8.07, 8.07), ('d', ['8.8Hz'], '1H', 7.47, 7.47), ('d', ['1.6Hz'], '2H', 7.43, 7.43), ('t', ['1.6Hz'], '1H', 7.22, 7.22), ('dd', ['8.8Hz', '2.5Hz'], '1H', 6.86, 6.86), ('d', ['2.4Hz'], '1H', 6.81, 6.81), ('d', ['1.1Hz'], '1H', 6.11, 6.11), ('m', [], '1H', 5.25, 5.05), ('t', ['7.0Hz'], '2H', 4.13,... | 42 | 14 | 42 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC(C)(C)CCOc2ccc3c(C)cc(=O)oc3c2)c1 | 116 | 116 | [0.15078323 0.15859376 0.4385417 0.23515626] | [0.14912627 0.25078126 0.80749112 0.29375001] | 19F NMR | 377 MHz | CDCl3 | -181.61 (s) | null | [(-181.61, None, None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC(C)(C)CCOc2ccc3c(C)cc(=O)oc3c2)c1 | 116 | 116 | [0.15078323 0.15859376 0.4385417 0.23515626] | [0.14912627 0.25078126 0.80749112 0.29375001] | 13C NMR | 101 MHz | CDCl3 | 168.36 (d, J = 18.0 Hz), 161.93, 161.34, 155.29, 152.60, 151.86, 136.18, 125.55, 119.14, 114.56, 113.54, 112.71, 111.90, 101.40, 90.45 (d, J = 187.7 Hz), 65.33, 44.36 (d, J = 18.7 Hz), 40.39, 34.98, 31.40, 27.68, 27.62, 18.68 | null | [(168.36, 'd', 18.0), (161.93, None, None), (161.34, None, None), (155.29, None, None), (152.6, None, None), (151.86, None, None), (136.18, None, None), (125.55, None, None), (119.14, None, None), (114.56, None, None), (113.54, None, None), (112.71, None, None), (111.9, None, None), (101.4, None, None), (90.45, 'd', 18... | 32 | 23 | 23 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC(C)(C)CCCCCOc2cc(C)c(Cl)c(C)c2)c1 | 121 | 121 | [0.15050707 0.50234376 0.45814905 0.55859379] | [0.14857395 0.57539067 0.82350836 0.61757814] | 1H NMR | 400 MHz | CDCl3 | 8.04 (d, J = 7.0 Hz, 1H), 7.46 (d, J = 1.6 Hz, 2H), 7.24 (t, J = 1.5 Hz, 1H), 6.65 (s, 2H), 5.10 (dd, J = 51.3, 9.4 Hz, 1H), 3.92 (t, J = 6.5 Hz, 2H), 2.35 (s, 6H), 2.08 (dd, J = 45.3, 15.3 Hz, 1H), 1.86-1.69 (m, 3H), 1.51-1.35 (m, 6H), 1.34 (s, 18H), 1.03 (s, 6H) | null | [('d', ['7.0Hz'], '1H', 8.04, 8.04), ('d', ['1.6Hz'], '2H', 7.46, 7.46), ('t', ['1.5Hz'], '1H', 7.24, 7.24), ('s', [], '2H', 6.65, 6.65), ('dd', ['51.3Hz', '9.4Hz'], '1H', 5.1, 5.1), ('t', ['6.5Hz'], '2H', 3.92, 3.92), ('s', [], '6H', 2.35, 2.35), ('dd', ['45.3Hz', '15.3Hz'], '1H', 2.08, 2.08), ('m', [], '3H', 1.86, 1.... | 49 | 14 | 49 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(C(C)(C)C)cc(NC(=O)[C@@H](F)CC(C)(C)CCCCCOc2cc(C)c(Cl)c(C)c2)c1 | 121 | 121 | [0.15050707 0.50234376 0.45814905 0.55859379] | [0.14857395 0.57539067 0.82350836 0.61757814] | 19F NMR | 377 MHz | CDCl3 | -181.23--181.57 (m) | null | [([-181.23, -181.57], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | [C-]#[N+]c1c(OCC(C)C)ccc(-c2sc(C(OCCC(C)(C)C[C@@H](C(Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3)=O)F)=O)c(C)n2)c1 | 123 | 123 | [0.15078323 0.53828129 0.51752339 0.59609376] | [0.14857395 0.61289068 0.85278131 0.65546879] | 1H NMR | 400 MHz | CDCl3 | 8.16 (d, J = 2.3 Hz, 1H), 8.10-7.98 (m, 2H), 7.43 (d, J = 1.6 Hz, 2H), 7.22 (t, J = 1.6 Hz, 1H), 6.96 (d, J = 8.9 Hz, 1H), 5.14 (dd, J = 51.2, 9.3 Hz, 1H), 4.40 (t, J = 7.2 Hz, 2H), 3.88 (d, J = 6.5 Hz, 2H), 2.75 (s, 3H), 2.29-2.02 (m, 2H), 2.00-1.70 (m, 3H), 1.31 (s, 18H), 1.12 (s, 6H), 1.08 (d, J = 6.7 Hz, 6H) | null | [('d', ['2.3Hz'], '1H', 8.16, 8.16), ('m', [], '2H', 8.1, 7.98), ('d', ['1.6Hz'], '2H', 7.43, 7.43), ('t', ['1.6Hz'], '1H', 7.22, 7.22), ('d', ['8.9Hz'], '1H', 6.96, 6.96), ('dd', ['51.2Hz', '9.3Hz'], '1H', 5.14, 5.14), ('t', ['7.2Hz'], '2H', 4.4, 4.4), ('d', ['6.5Hz'], '2H', 3.88, 3.88), ('s', [], '3H', 2.75, 2.75), (... | 50 | 16 | 50 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(NC([C@H](CC(C)(C)CCCCOC(c2ccc(S(N(CCC)CCC)(=O)=O)cc2)=O)F)=O)cc(C(C)(C)C)c1 | 125 | 125 | [0.1509213 0.08969727 0.50316307 0.15527344] | [0.14912627 0.16796877 0.84946742 0.21035158] | 1H NMR | 400 MHz | CDCl3 | 8.20-8.10 (m, 2H), 8.04 (d, J = 6.9 Hz, 1H), 7.93-7.83 (m, 2H), 7.43 (d, J = 1.7 Hz, 2H), 7.22 (t, J = 1.6 Hz, 1H), 5.08 (dd, J = 51.3, 9.1 Hz, 1H), 4.36 (t, J = 6.7 Hz, 2H), 3.14-2.96 (m, 4H), 2.06 (dd, J = 44.3, 15.4 Hz, 1H), 1.83-1.72 (m, 3H), 1.60-1.48 (m, 4H), 1.47-1.36 (m, 4H), 1.31 (s, 18H), 1.01 (s, 6H), 0.85 (... | null | [('m', [], '2H', 8.2, 8.1), ('d', ['6.9Hz'], '1H', 8.04, 8.04), ('m', [], '2H', 7.93, 7.83), ('d', ['1.7Hz'], '2H', 7.43, 7.43), ('t', ['1.6Hz'], '1H', 7.22, 7.22), ('dd', ['51.3Hz', '9.1Hz'], '1H', 5.08, 5.08), ('t', ['6.7Hz'], '2H', 4.36, 4.36), ('m', [], '4H', 3.14, 2.96), ('dd', ['44.3Hz', '15.4Hz'], '1H', 2.06, 2.... | 57 | 16 | 57 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(NC([C@H](CC(C)(C)CCCCOC(c2ccc(S(N(CCC)CCC)(=O)=O)cc2)=O)F)=O)cc(C(C)(C)C)c1 | 125 | 125 | [0.1509213 0.08969727 0.50316307 0.15527344] | [0.14912627 0.16796877 0.84946742 0.21035158] | 19F NMR | 377 MHz | CDCl3 | -181.27--181.60 (m) | null | [([-181.27, -181.6], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)c1cc(NC([C@H](CC(C)(C)CCCCOC(c2ccc(S(N(CCC)CCC)(=O)=O)cc2)=O)F)=O)cc(C(C)(C)C)c1 | 125 | 125 | [0.1509213 0.08969727 0.50316307 0.15527344] | [0.14912627 0.16796877 0.84946742 0.21035158] | 13C NMR | 101 MHz | CDCl3 | 168.74 (d, J = 18.0 Hz), 165.39, 151.90, 144.24, 136.31, 133.81, 130.26, 127.08, 119.13, 114.54, 90.69 (d, J = 187.6 Hz), 65.69, 50.01, 43.99 (d, J = 18.7 Hz), 42.17, 35.04, 32.68, 31.46, 29.50, 27.44, 27.15, 22.01, 20.53, 11.23 | null | [(168.74, 'd', 18.0), (165.39, None, None), (151.9, None, None), (144.24, None, None), (136.31, None, None), (133.81, None, None), (130.26, None, None), (127.08, None, None), (119.13, None, None), (114.54, None, None), (90.69, 'd', 187.6), (65.69, None, None), (50.01, None, None), (43.99, 'd', 18.7), (42.17, None, None... | 37 | 23 | 24 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)(F)CCCOC(=O)Cc2ccc3c(c2)C(=O)c2ccccc2CO3)cc1 | 126 | 126 | [0.15133554 0.49726567 0.47554709 0.54492191] | [0.14912627 0.55664066 0.84836274 0.59960941] | 1H NMR | 400 MHz | CDCl3 | 8.13-8.09 (m, 1H), 8.05 (d, J = 8.0 Hz, 1H), 7.88 (dd, J = 7.7, 1.2 Hz, 1H), 7.59-7.52 (m, 1H), 7.49-7.44 (m, 3H), 7.43-7.39 (m, 1H), 7.37-7.33 (m, 1H), 7.02 (d, J = 8.4 Hz, 1H), 6.92-6.82 (m, 2H), 5.17 (s, 2H), 4.12 (t, J = 6.4 Hz, 2H), 3.79 (s, 3H), 3.63 (s, 2H), 2.21-2.04 (m, 1H), 1.98-1.78 (m, 2H), 1.77-1.68 (m, 1H... | null | [('m', [], '1H', 8.13, 8.09), ('d', ['8.0Hz'], '1H', 8.05, 8.05), ('dd', ['7.7Hz', '1.2Hz'], '1H', 7.88, 7.88), ('m', [], '1H', 7.59, 7.52), ('m', [], '3H', 7.49, 7.44), ('m', [], '1H', 7.43, 7.39), ('m', [], '1H', 7.37, 7.33), ('d', ['8.4Hz'], '1H', 7.02, 7.02), ('m', [], '2H', 6.92, 6.82), ('s', [], '2H', 5.17, 5.17)... | 28 | 17 | 28 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)(F)CCCOC(=O)Cc2ccc3c(c2)C(=O)c2ccccc2CO3)cc1 | 126 | 126 | [0.15133554 0.49726567 0.47554709 0.54492191] | [0.14912627 0.55664066 0.84836274 0.59960941] | 19F NMR | 377 MHz | CDCl3 | -154.80--155.12 (m) | null | [([-154.8, -155.12], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)(F)CCCOC(=O)Cc2ccc3c(c2)C(=O)c2ccccc2CO3)cc1 | 126 | 126 | [0.15133554 0.49726567 0.47554709 0.54492191] | [0.14912627 0.55664066 0.84836274 0.59960941] | 13C NMR | 101 MHz | CDCl3 | 190.87, 171.38, 169.98 (d, J = 19.7 Hz), 160.50, 156.78, 140.46, 136.38, 135.59, 132.78, 132.45, 129.95, 129.51, 129.27, 127.82, 125.16, 121.72, 121.08, 114.23, 98.34 (d, J = 186.0 Hz), 73.63, 64.36, 55.51, 40.22, 34.51 (d, J = 22.2 Hz), 23.81 (d, J = 23.9 Hz), 22.81 (d, J = 3.0 Hz) | null | [(190.87, None, None), (171.38, None, None), (169.98, 'd', 19.7), (160.5, None, None), (156.78, None, None), (140.46, None, None), (136.38, None, None), (135.59, None, None), (132.78, None, None), (132.45, None, None), (129.95, None, None), (129.51, None, None), (129.27, None, None), (127.82, None, None), (125.16, None... | 29 | 27 | 26 |
10.1021_jacs.4c01506 | CC(C)(CCc1ccccc1)C[C@H](F)C(=O)O | 130 | 130 | [0.69702722 0.24101564 0.82737464 0.28007814] | [0.14691699 0.32421875 0.85278131 0.81250007] | 1H NMR | 400 MHz | CDCl3 | 9.29 (s, 1H), 7.32-7.21 (m, 2H), 7.21-7.12 (m, 3H), 5.18-4.99 (m, 1H), 2.59 (m, 2H), 2.04-1.76 (m, 2H), 1.69-1.51 (m, 2H), 1.07 (s, 6H) | null | [('s', [], '1H', 9.29, 9.29), ('m', [], '2H', 7.32, 7.21), ('m', [], '3H', 7.21, 7.12), ('m', [], '1H', 5.18, 4.99), ('m', [], '2H', 2.59, 2.59), ('m', [], '2H', 2.04, 1.76), ('m', [], '2H', 1.69, 1.51), ('s', [], '6H', 1.07, 1.07)] | 19 | 9 | 19 |
10.1021_jacs.4c01506 | CC(C)(CCc1ccccc1)C[C@H](F)C(=O)O | 130 | 130 | [0.69702722 0.24101564 0.82737464 0.28007814] | [0.14691699 0.32421875 0.85278131 0.81250007] | 19F NMR | 377 MHz | CDCl3 | -186.45--186.75 (m) | null | [([-186.45, -186.75], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(CCc1ccccc1)C[C@H](F)C(=O)O | 130 | 130 | [0.69702722 0.24101564 0.82737464 0.28007814] | [0.14691699 0.32421875 0.85278131 0.81250007] | 13C NMR | 101 MHz | CDCl3 | 176.80, 176.56, 142.88, 128.53, 128.44, 125.87, 86.92 (d, J = 185.5 Hz), 44.68, 43.53 (d, J = 19.7 Hz), 33.10, 30.68, 27.45 (d, J = 1.0 Hz), 27.28 | null | [(176.8, None, None), (176.56, None, None), (142.88, None, None), (128.53, None, None), (128.44, None, None), (125.87, None, None), (86.92, 'd', 185.5), (44.68, None, None), (43.53, 'd', 19.7), (33.1, None, None), (30.68, None, None), (27.45, 'd', 1.0), (27.28, None, None)] | 14 | 11 | 13 |
10.1021_jacs.4c01506 | CC(C)(CCc1ccccc1)C[C@H](F)C(=O)Oc1ccc(C)cc1 | 131 | 131 | [0.59319115 0.29882814 0.7876076 0.34492188] | [0.1474693 0.39824222 0.84836274 0.69218753] | 1H NMR | 400 MHz | CDCl3 | 7.32-7.22 (m, 2H), 7.21-7.11 (m, 5H), 7.04-6.93 (m, 2H), 5.36-5.09 (m, 1H), 2.75-2.53 (m, 2H), 2.34 (s, 3H), 2.17-1.86 (m, 2H), 1.78-1.56 (m, 2H), 1.11 (s, 6H) | null | [('m', [], '2H', 7.32, 7.22), ('m', [], '5H', 7.21, 7.11), ('m', [], '2H', 7.04, 6.93), ('m', [], '1H', 5.36, 5.09), ('m', [], '2H', 2.75, 2.53), ('s', [], '3H', 2.34, 2.34), ('m', [], '2H', 2.17, 1.86), ('m', [], '2H', 1.78, 1.56), ('s', [], '6H', 1.11, 1.11)] | 25 | 11 | 25 |
10.1021_jacs.4c01506 | CC(C)(CCc1ccccc1)C[C@H](F)C(=O)Oc1ccc(C)cc1 | 131 | 131 | [0.59319115 0.29882814 0.7876076 0.34492188] | [0.1474693 0.39824222 0.84836274 0.69218753] | 19F NMR | 377 MHz | CDCl3 | -186.51--186.81 (m) | null | [([-186.51, -186.81], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(CCc1ccccc1)C[C@H](F)C(=O)Oc1ccc(C)cc1 | 131 | 131 | [0.59319115 0.29882814 0.7876076 0.34492188] | [0.1474693 0.39824222 0.84836274 0.69218753] | 13C NMR | 101 MHz | CDCl3 | 169.43 (d, J = 24.7 Hz), 147.94, 142.92, 136.15, 130.20, 128.52, 128.46, 125.85, 120.97, 87.40 (d, J = 185.8 Hz), 44.74, 43.67 (d, J = 20.1 Hz), 33.15, 30.73, 27.53 (d, J = 1.1 Hz), 27.37, 20.99 | null | [(169.43, 'd', 24.7), (147.94, None, None), (142.92, None, None), (136.15, None, None), (130.2, None, None), (128.52, None, None), (128.46, None, None), (125.85, None, None), (120.97, None, None), (87.4, 'd', 185.8), (44.74, None, None), (43.67, 'd', 20.1), (33.15, None, None), (30.73, None, None), (27.53, 'd', 1.1), (... | 21 | 16 | 17 |
10.1021_jacs.4c01506 | COc1ccc(OC([C@H](CC(C)(C)C)F)=O)cc1 | 133 | 133 | [0.15133554 0.58203129 0.30349957 0.62734376] | [0.1474693 0.66757818 0.84781045 0.7371094 ] | 1H NMR | 400 MHz | CDCl3 | 7.07-6.97 (m, 2H), 6.93-6.84 (m, 2H), 5.36-4.86 (m, 1H), 3.80 (s, 3H), 2.04-1.78 (m, 2H), 1.07 (s, 9H) | null | [('m', [], '2H', 7.07, 6.97), ('m', [], '2H', 6.93, 6.84), ('m', [], '1H', 5.36, 4.86), ('s', [], '3H', 3.8, 3.8), ('m', [], '2H', 2.04, 1.78), ('s', [], '9H', 1.07, 1.07)] | 19 | 6 | 19 |
10.1021_jacs.4c01506 | COc1ccc(OC([C@H](CC(C)(C)C)F)=O)cc1 | 133 | 133 | [0.15133554 0.58203129 0.30349957 0.62734376] | [0.1474693 0.66757818 0.84781045 0.7371094 ] | 19F NMR | 377 MHz | CDCl3 | -186.48--187.44 (m) | null | [([-186.48, -187.44], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | COc1ccc(OC([C@H](CC(C)(C)C)F)=O)cc1 | 133 | 133 | [0.15133554 0.58203129 0.30349957 0.62734376] | [0.1474693 0.66757818 0.84781045 0.7371094 ] | 13C NMR | 101 MHz | CDCl3 | 169.64 (d, J = 24.4 Hz), 157.70, 143.66, 122.11, 114.70, 87.71 (d, J = 185.6 Hz), 55.73, 45.72 (d, J = 19.9 Hz), 30.48, 29.80 | null | [(169.64, 'd', 24.4), (157.7, None, None), (143.66, None, None), (122.11, None, None), (114.7, None, None), (87.71, 'd', 185.6), (55.73, None, None), (45.72, 'd', 19.9), (30.48, None, None), (29.8, None, None)] | 14 | 10 | 10 |
10.1021_jacs.4c01506 | COc1ccc(N(C)C([C@H](CC(C)(C)C)F)=O)cc1 | 134 | 134 | [0.15078323 0.69257817 0.30073797 0.73867189] | [0.14802163 0.77968751 0.84836274 0.84843753] | 1H NMR | 400 MHz | CDCl3 | 7.15-7.03 (m, 2H), 6.95-6.79 (m, 2H), 4.96 (m, 1H), 3.79 (s, 3H), 3.21 (s, 3H), 1.78 (m, 1H), 1.47 (m, 1H), 0.70 (s, 9H) | null | [('m', [], '2H', 7.15, 7.03), ('m', [], '2H', 6.95, 6.79), ('m', [], '1H', 4.96, 4.96), ('s', [], '3H', 3.79, 3.79), ('s', [], '3H', 3.21, 3.21), ('m', [], '1H', 1.78, 1.78), ('m', [], '1H', 1.47, 1.47), ('s', [], '9H', 0.7, 0.7)] | 22 | 7 | 22 |
10.1021_jacs.4c01506 | COc1ccc(N(C)C([C@H](CC(C)(C)C)F)=O)cc1 | 134 | 134 | [0.15078323 0.69257817 0.30073797 0.73867189] | [0.14802163 0.77968751 0.84836274 0.84843753] | 19F NMR | 377 MHz | CDCl3 | -183.61--183.98 (m) | null | [([-183.61, -183.98], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | COc1ccc(N(C)C([C@H](CC(C)(C)C)F)=O)cc1 | 134 | 134 | [0.15078323 0.69257817 0.30073797 0.73867189] | [0.14802163 0.77968751 0.84836274 0.84843753] | 13C NMR | 101 MHz | CDCl3 | 170.02 (d, J = 22.2 Hz), 159.36, 135.10, 128.62, 115.12, 85.93 (d, J = 174.7 Hz), 55.60, 45.30 (d, J = 21.0 Hz), 37.96, 29.87, 29.48 | null | [(170.02, 'd', 22.2), (159.36, None, None), (135.1, None, None), (128.62, None, None), (115.12, None, None), (85.93, 'd', 174.7), (55.6, None, None), (45.3, 'd', 21.0), (37.96, None, None), (29.87, None, None), (29.48, None, None)] | 15 | 11 | 11 |
10.1021_jacs.4c01506 | CN(c1ccc(OC)cc1)C(=O)[C@@H](C)F | 137 | 137 | [0.15133554 0.11806641 0.29328166 0.1647461 ] | [0.14857395 0.20429688 0.84781045 0.27421876] | 1H NMR | 400 MHz | CDCl3 | 7.14-7.06 (m, 2H), 6.94-6.88 (m, 2H), 5.01-4.80 (m, 1H), 3.80 (s, 3H), 3.22 (s, 3H), 1.36 (dd, J = 24.5, 6.5 Hz, 3H) | null | [('m', [], '2H', 7.14, 7.06), ('m', [], '2H', 6.94, 6.88), ('m', [], '1H', 5.01, 4.8), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 3.22, 3.22), ('dd', ['24.5Hz', '6.5Hz'], '3H', 1.36, 1.36)] | 14 | 6 | 14 |
10.1021_jacs.4c01506 | CN(c1ccc(OC)cc1)C(=O)[C@@H](C)F | 137 | 137 | [0.15133554 0.11806641 0.29328166 0.1647461 ] | [0.14857395 0.20429688 0.84781045 0.27421876] | 19F NMR | 376 MHz | CDCl3 | -178.85--179.27 (m) | null | [([-178.85, -179.27], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CN(c1ccc(OC)cc1)C(=O)[C@@H](C)F | 137 | 137 | [0.15133554 0.11806641 0.29328166 0.1647461 ] | [0.14857395 0.20429688 0.84781045 0.27421876] | 13C NMR | 101 MHz | CDCl3 | 169.72 (d, J = 21.2 Hz), 159.36, 135.11, 128.49, 115.10, 84.29 (d, J = 172.6 Hz), 55.57, 38.03, 18.16 (d, J = 23.8 Hz) | null | [(169.72, 'd', 21.2), (159.36, None, None), (135.11, None, None), (128.49, None, None), (115.1, None, None), (84.29, 'd', 172.6), (55.57, None, None), (38.03, None, None), (18.16, 'd', 23.8)] | 11 | 9 | 9 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)=C(F)F)cc1 | 139 | 139 | [0.15133554 0.7207032 0.29272935 0.77382814] | [0.14802163 0.81953129 0.82737464 0.89062507] | 1H NMR | 400 MHz | CDCl3 | 7.50 (d, J = 6.1 Hz, 1H), 7.44-7.33 (m, 2H), 6.90-6.83 (m, 2H), 3.79 (s, 3H), 1.88 (t, J = 3.4 Hz, 3H) | null | [('d', ['6.1Hz'], '1H', 7.5, 7.5), ('m', [], '2H', 7.44, 7.33), ('m', [], '2H', 6.9, 6.83), ('s', [], '3H', 3.79, 3.79), ('t', ['3.4Hz'], '3H', 1.88, 1.88)] | 11 | 5 | 11 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)=C(F)F)cc1 | 139 | 139 | [0.15133554 0.7207032 0.29272935 0.77382814] | [0.14802163 0.81953129 0.82737464 0.89062507] | 19F NMR | 376 MHz | CDCl3 | -76.75--77.14 (m),-80.56--81.05 (m) | null | [([-76.75, -77.14], 'm', None), ([-80.56, -81.05], 'm', None)] | 2 | 1 | 2 |
10.1021_jacs.4c01506 | COc1ccc(NC(=O)C(C)=C(F)F)cc1 | 139 | 139 | [0.15133554 0.7207032 0.29272935 0.77382814] | [0.14802163 0.81953129 0.82737464 0.89062507] | 13C NMR | 101 MHz | CDCl3 | 162.08 (m), 156.90, 156.84 (t, J = 291.7 Hz), 130.48, 122.34, 114.31, 87.37 (m), 55.60, 10.06 | null | [(162.08, None, None), (156.9, None, None), (156.84, 't', 291.7), (130.48, None, None), (122.34, None, None), (114.31, None, None), (87.37, None, None), (55.6, None, None), (10.06, None, None)] | 11 | 9 | 9 |
10.1021_jacs.4c01506 | C1(C=CC=CC=1)CC[C@@]([H])([C@@]([H])(F)C(NC1C=C(OC)C=C(OC)C=1)=O)[H] | 144 | 144 | [0.15078323 0.46328126 0.33636259 0.52265629] | [0.14691699 0.53710941 0.85057205 0.7753907 ] | 1H NMR | 400 MHz | CDCl3 | 7.97 (d, J = 7.0 Hz, 1H), 7.35-7.25 (m, 2H), 7.20 (d, J = 7.5 Hz, 3H), 6.82 (d, J = 2.3 Hz, 2H), 6.30 (t, J = 2.4 Hz, 1H), 5.16-4.90 (m, 1H), 3.80 (s, 6H), 2.70 (t, J = 7.6 Hz, 2H), 2.17-1.94 (m, 1.58H), 1.97-1.81 (m, 2H) | null | [('d', ['7.0Hz'], '1H', 7.97, 7.97), ('m', [], '2H', 7.35, 7.25), ('d', ['7.5Hz'], '3H', 7.2, 7.2), ('d', ['2.3Hz'], '2H', 6.82, 6.82), ('t', ['2.4Hz'], '1H', 6.3, 6.3), ('m', [], '1H', 5.16, 4.9), ('s', [], '6H', 3.8, 3.8), ('t', ['7.6Hz'], '2H', 2.7, 2.7), ('m', [], '1.58H', 2.17, 1.94), ('m', [], '2H', 1.97, 1.81)] | 22 | 11 | 21.58 |
10.1021_jacs.4c01506 | C1(C=CC=CC=1)CC[C@@]([H])([C@@]([H])(F)C(NC1C=C(OC)C=C(OC)C=1)=O)[H] | 144 | 144 | [0.15078323 0.46328126 0.33636259 0.52265629] | [0.14691699 0.53710941 0.85057205 0.7753907 ] | 19F NMR | 377 MHz | CDCl3 | -187.71--187.94 (m),-187.99--188.20 (m) | null | [([-187.71, -187.94], 'm', None), ([-187.99, -188.2], 'm', None)] | 1 | 1 | 2 |
10.1021_jacs.4c01506 | [2H]N(C(C(=C)F)=O)c1ccc(OC)cc1 | 145 | 145 | [0.15105939 0.72109376 0.28168296 0.76640628] | [0.14912627 0.77968751 0.6141793 0.79453131] | 1H NMR | 400 MHz | CDCl3 | 7.55-7.46 (m, 2H), 6.94-6.85 (m, 2H), 5.81 (dd, J = 48.0, 3.3 Hz, 1H), 5.23 (dd, J = 15.4, 3.4 Hz, 1H), 3.81 (s, 3H) | null | [('m', [], '2H', 7.55, 7.46), ('m', [], '2H', 6.94, 6.85), ('dd', ['48.0Hz', '3.3Hz'], '1H', 5.81, 5.81), ('dd', ['15.4Hz', '3.4Hz'], '1H', 5.23, 5.23), ('s', [], '3H', 3.81, 3.81)] | 10 | 5 | 9 |
10.1021_jacs.4c01506 | [2H]N(C(C(=C)F)=O)c1ccc(OC)cc1 | 145 | 145 | [0.15105939 0.72109376 0.28168296 0.76640628] | [0.14912627 0.77968751 0.6141793 0.79453131] | 19F NMR | 377 MHz | CDCl3 | -120.84--121.01 (m) | null | [([-120.84, -121.01], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.4c01506 | CC(C)(C)CC(C(=O)Nc1ccc(OC)cc1)=C(F)F | 148 | 148 | [0.1516117 0.15175782 0.30405188 0.20527344] | [0.14802163 0.25039064 0.84836274 0.34960941] | 1H NMR | 400 MHz | CDCl3 | 7.47 (s, 1H), 7.44-7.37 (m, 2H), 6.90-6.81 (m, 2H), 3.79 (s, 3H), 2.36-2.20 (m, 2H), 0.93 (s, 9H) | null | [('s', [], '1H', 7.47, 7.47), ('m', [], '2H', 7.44, 7.37), ('m', [], '2H', 6.9, 6.81), ('s', [], '3H', 3.79, 3.79), ('m', [], '2H', 2.36, 2.2), ('s', [], '9H', 0.93, 0.93)] | 19 | 6 | 19 |
10.1021_jacs.4c01506 | CC(C)(C)CC(C(=O)Nc1ccc(OC)cc1)=C(F)F | 148 | 148 | [0.1516117 0.15175782 0.30405188 0.20527344] | [0.14802163 0.25039064 0.84836274 0.34960941] | 19F NMR | 377 MHz | CDCl3 | -77.57--77.92 (m),-80.77 (d, J = 32.6 Hz) | null | [([-77.57, -77.92], 'm', None), (-80.77, 'd', 32.6)] | 2 | 1 | 2 |
10.1021_jacs.4c01506 | CC(C)(C)CC(C(=O)Nc1ccc(OC)cc1)=C(F)F | 148 | 148 | [0.1516117 0.15175782 0.30405188 0.20527344] | [0.14802163 0.25039064 0.84836274 0.34960941] | 13C NMR | 101 MHz | CDCl3 | 162.41 (dd, J = 9.9, 5.0 Hz), 157.10 (dd, J = 296.2, 293.8 Hz), 156.83, 130.45, 122.27, 114.21, 90.31 (dd, J = 18.1, 10.8 Hz), 55.50, 37.70, 32.30 (d, J = 2.3 Hz), 29.08 | null | [(162.41, 'dd', [9.9, 5.0]), (157.1, 'dd', [296.2, 293.8]), (156.83, None, None), (130.45, None, None), (122.27, None, None), (114.21, None, None), (90.31, 'dd', [18.1, 10.8]), (55.5, None, None), (37.7, None, None), (32.3, 'd', 2.3), (29.08, None, None)] | 15 | 11 | 11 |
10.1039_c7cc00470b | O=C(CC(c1ccccc1)N1C(=O)CCC1=O)c1ccccc1 | 31 | 31 | [0.15105939 0.34492188 0.27477897 0.41132813] | [0.29134855 0.3433594 0.84836274 0.41210941] | 13C NMR | 100 MHz | CDCl3 | 197.0, 177.4, 138.8, 136.4, 133.5, 128.8, 128.7, 128.3, 128.1, 128.0, 51.2, 39.2, 28.0 | null | [(197.0, None, None), (177.4, None, None), (138.8, None, None), (136.4, None, None), (133.5, None, None), (128.8, None, None), (128.7, None, None), (128.3, None, None), (128.1, None, None), (128.0, None, None), (51.2, None, None), (39.2, None, None), (28.0, None, None)] | 19 | 13 | 13 |
10.1039_c5cc01543j | C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1 | 2 | 2 | [0.42101563 0.11992187 0.5726419 0.21328125] | [0.11422513 0.22851562 0.88347577 0.38828125] | 1H NMR | 300.1 MHz | not_known | 7.55-7.45 (15H, m, ArH) | null | [('m', [], '15H', 7.55, 7.45)] | 15 | 3 | 15 |
10.1039_c5cc01543j | C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1 | 2 | 2 | [0.42101563 0.11992187 0.5726419 0.21328125] | [0.11422513 0.22851562 0.88347577 0.38828125] | 31P NMR | 121.5 MHz | not_known | 33.5 (1P, s) | null | [([33.5, 33.5], 's', [])] | 1 | 1 | 1 |
10.1039_c5cc01543j | OCCOCCOCCOCCOCCCCCCCCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1 | 4 | 4 | [0.19913584 0.11953125 0.79755421 0.20546875] | [0.11473055 0.22109375 0.88246492 0.4546875 ] | 1H NMR | 300.1 MHz | not_known | 7.42 (6H, dd, J = 6.9 Hz, J = 1.5 Hz, ArH), 7.32-7.18 (9H, m, ArH), 3.74 (2H, t, J = 4.4 Hz, CH2OH), 3.69-3.57 (14H, m, OCH2CH2O), 3.45 (2H, t, J = 6.9 Hz, CH2O), 2.13 (2H, t, J = 7.5 Hz, CH2S), 1.62-1.53 (2H, m, CH2), 1.43-1.11 (16H, m, CH2) | null | [('dd', "['6.9Hz', '1.5Hz']", '6H', 7.42, 7.42), ('m', [], '9H', 7.32, 7.18), ('t', ['4.4Hz'], '2H', 3.74, 3.74), ('m', [], '14H', 3.69, 3.57), ('t', ['6.9Hz'], '2H', 3.45, 3.45), ('t', ['7.5Hz'], '2H', 2.13, 2.13), ('m', [], '2H', 1.62, 1.53), ('m', [], '16H', 1.43, 1.11)] | 54 | 23 | 53 |
10.1039_c5cc01543j | CC1(C)OCC(CCOS(C)(=O)=O)O1 | 4 | 4 | [0.41343431 0.55390625 0.5822449 0.60390625] | [0.11523597 0.61875 0.88246492 0.7984375 ] | 13C NMR | 75.5 MHz | CDCl3 | 109.7 (Cq), 72.3 (CH), 69.3 (CH2), 67.2 (CH2), 37.5 (SCH3), 33.6 (CH2), 27.1 (CH3), 25.7 (CH3) | null | [(109.7, None, None), (72.3, None, None), (69.3, None, None), (67.2, None, None), (37.5, None, None), (33.6, None, None), (27.1, None, None), (25.7, None, None)] | 8 | 7 | 8 |
10.1021_acs.orglett.4c00647 | C(#Cc1cc(Cl)ccc1Br)[Si](C(C)C)(C(C)C)C(C)C | 3 | 3 | [0.14774547 0.27089845 0.24661065 0.3294922 ] | [0.26649417 0.26406251 0.85719987 0.34257815] | 1H NMR | 300 MHz | CDCl3 | 7.50-7.44 (m, 2H), 7.12 (dd, J = 8.5, 2.5 Hz, 1H), 1.21 (bs, 18H), 1.14 (bs, 3H) | null | [('m', [], '2H', 7.5, 7.44), ('dd', ['8.5Hz', '2.5Hz'], '1H', 7.12, 7.12), ('brs', [], '18H', 1.21, 1.21), ('brs', [], '3H', 1.14, 1.14)] | 24 | 5 | 24 |
10.1021_acs.orglett.4c00647 | c1(C#Cc2ccccc2-c2cc(F)ccc2C=O)ccccc1 | 3 | 3 | [0.1474693 0.58789066 0.25572393 0.65195318] | [0.19331183 0.58046876 0.85719987 0.6640625 ] | 1H NMR | 300 MHz | CDCl3 | 9.89 (s, 1H), 8.16 (dd, J = 8.7, 6.0 Hz, 1H), 7.70-7.65 (m, 1H), 7.48-7.37 (m, 4H), 7.30-7.14 (m, 6H) | null | [('s', [], '1H', 9.89, 9.89), ('dd', ['8.7Hz', '6.0Hz'], '1H', 8.16, 8.16), ('m', [], '1H', 7.7, 7.65), ('m', [], '4H', 7.48, 7.37), ('m', [], '6H', 7.3, 7.14)] | 13 | 11 | 13 |
10.1021_acs.orglett.4c00647 | c1(C#Cc2ccccc2-c2cc(F)ccc2C=O)ccccc1 | 3 | 3 | [0.1474693 0.58789066 0.25572393 0.65195318] | [0.19331183 0.58046876 0.85719987 0.6640625 ] | 19F NMR | 283 MHz | CDCl3 | -103.8 | null | [(-103.8, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.4c00647 | c1(C#Cc2ccccc2-c2cc(F)ccc2C=O)ccccc1 | 3 | 3 | [0.1474693 0.58789066 0.25572393 0.65195318] | [0.19331183 0.58046876 0.85719987 0.6640625 ] | 13C NMR | 75 MHz | CDCl3 | 190.3 (C=O), 146.0 (C), 139.7 (C), 139.1 (C), 132.9 (CH), 132.5 (C), 131.1 (CH), 130.0 (CH), 128.6 (CH), 128.5 (CH), 128.44 (CH), 128.37 (CH), 123.8 (C), 104.8 (C), 96.5 (C), 18.7 (6 x CH3), 11.3 (3 x CH) | null | [(190.3, None, None), (146.0, None, None), (139.7, None, None), (139.1, None, None), (132.9, None, None), (132.5, None, None), (131.1, None, None), (130.0, None, None), (128.6, None, None), (128.5, None, None), (128.44, None, None), (128.37, None, None), (123.8, None, None), (104.8, None, None), (96.5, None, None), (18... | 21 | 19 | 17 |
10.1021_acs.orglett.4c00647 | C(#Cc1ccccc1-c1cc(Cl)ccc1C=O)[Si](C(C)C)(C(C)C)C(C)C | 3 | 3 | [0.14967859 0.78593753 0.27505511 0.85156257] | [0.29714789 0.77812503 0.85609524 0.86093756] | 1H NMR | 300 MHz | CDCl3 | 9.76 (s, 1H), 7.95 (d, J = 8.3 Hz, 1H), 7.63-7.60 (m, 1H), 7.47-7.39 (m, 4H), 7.30-7.27 (m, 1H), 0.95 (bs, 21H) | null | [('s', [], '1H', 9.76, 9.76), ('d', ['8.3Hz'], '1H', 7.95, 7.95), ('m', [], '1H', 7.63, 7.6), ('m', [], '4H', 7.47, 7.39), ('m', [], '1H', 7.3, 7.27), ('brs', [], '21H', 0.95, 0.95)] | 29 | 10 | 29 |
10.1021_acs.orglett.4c00647 | C(#Cc1cc(Cl)ccc1-c1ccccc1C=O)[Si](C(C)C)(C(C)C)C(C)C | 4 | 4 | [0.1474693 0.10966797 0.25130539 0.1879883 ] | [0.27505511 0.10478516 0.85609524 0.18427735] | 1H NMR | 300 MHz | CDCl3 | 9.83 (s, 1H), 8.00 (dd, J = 7.7, 1.5 Hz, 1H), 7.61-7.56 (m, 2H), 7.51-7.32 (m, 1H), 7.40-7.32 (m, 2H), 7.24 (d, J = 8.2 Hz, 1H), 0.92 (bs, 21H) | null | [('s', [], '1H', 9.83, 9.83), ('dd', ['7.7Hz', '1.5Hz'], '1H', 8.0, 8.0), ('m', [], '2H', 7.61, 7.56), ('m', [], '1H', 7.51, 7.32), ('m', [], '2H', 7.4, 7.32), ('d', ['8.2Hz'], '1H', 7.24, 7.24), ('brs', [], '21H', 0.92, 0.92)] | 29 | 10 | 29 |
10.1021_acs.orglett.4c00647 | COc1ccc(-c2ccccc2C#C[Si](C(C)C)(C(C)C)C(C)C)c(C=O)c1 | 4 | 4 | [0.14387923 0.29785158 0.25158153 0.37519532] | [0.24881994 0.29023438 0.85719987 0.37031251] | 1H NMR | 300 MHz | CDCl3 | 9.80 (s, 1H), 7.61-7.57 (m, 1H), 7.51 (d, J = 2.8 Hz, 1H), 7.40-7.33 (m, 2H), 7.33-7.25 (m, 2H), 7.16 (dd, J = 8.5, 2.8 Hz, 1H), 3.88 (s, 3H), 0.92 (bs, 21H) | null | [('s', [], '1H', 9.8, 9.8), ('m', [], '1H', 7.61, 7.57), ('d', ['2.8Hz'], '1H', 7.51, 7.51), ('m', [], '2H', 7.4, 7.33), ('m', [], '2H', 7.33, 7.25), ('dd', ['8.5Hz', '2.8Hz'], '1H', 7.16, 7.16), ('s', [], '3H', 3.88, 3.88), ('brs', [], '21H', 0.92, 0.92)] | 32 | 11 | 32 |
10.1021_acs.orglett.4c00647 | COc1ccc(-c2ccccc2C#C[Si](C(C)C)(C(C)C)C(C)C)c(C=O)c1 | 4 | 4 | [0.14387923 0.29785158 0.25158153 0.37519532] | [0.24881994 0.29023438 0.85719987 0.37031251] | 13C NMR | 75 MHz | CDCl3 | 191.8 (C=O), 159.5 (C), 140.5 (C), 137.8 (C), 135.1 (C), 132.8 (CH), 132.5 (CH), 130.6 (CH), 128.4 (CH), 127.9 (CH), 124.3 (C), 121.3 (CH), 109.6 (CH), 105.4 (C), 95.6 (C), 55.8 (CH3), 18.6 (6 x CH3), 11.3 (3 x CH) | null | [(191.8, None, None), (159.5, None, None), (140.5, None, None), (137.8, None, None), (135.1, None, None), (132.8, None, None), (132.5, None, None), (130.6, None, None), (128.4, None, None), (127.9, None, None), (124.3, None, None), (121.3, None, None), (109.6, None, None), (105.4, None, None), (95.6, None, None), (55.8... | 25 | 18 | 18 |
10.1021_acs.orglett.4c00647 | C(#Cc1cc(C)ccc1-c1ccccc1C=O)[Si](C(C)C)(C(C)C)C(C)C | 4 | 4 | [0.14940243 0.48359379 0.25434313 0.54921876] | [0.27615977 0.47500001 0.85719987 0.57109378] | 1H NMR | 300 MHz | CDCl3 | 9.86 (s, 1H), 7.98 (d, J = 7.4 Hz, 1H), 7.56 (td, J = 7.4, 1.5 Hz, 1H), 7.47-7.38 (m, 1H), 7.34 (d, J = 7.4 Hz, 1H), 7.19 (d, J = 8.5 Hz, 1H), 7.10 (d, J = 2.8 Hz, 1H), 6.93 (dd, J = 8.5, 2.8 Hz, 1H), 3.83 (s, 3H), 0.90 (s, 21H) | null | [('s', [], '1H', 9.86, 9.86), ('d', ['7.4Hz'], '1H', 7.98, 7.98), ('td', ['7.4Hz', '1.5Hz'], '1H', 7.56, 7.56), ('m', [], '1H', 7.47, 7.38), ('d', ['7.4Hz'], '1H', 7.34, 7.34), ('d', ['8.5Hz'], '1H', 7.19, 7.19), ('d', ['2.8Hz'], '1H', 7.1, 7.1), ('dd', ['8.5Hz', '2.8Hz'], '1H', 6.93, 6.93), ('s', [], '3H', 3.83, 3.83)... | 32 | 11 | 32 |
10.1021_acs.orglett.4c00647 | C(#Cc1cc(C)ccc1-c1ccccc1C=O)[Si](C(C)C)(C(C)C)C(C)C | 4 | 4 | [0.14940243 0.48359379 0.25434313 0.54921876] | [0.27615977 0.47500001 0.85719987 0.57109378] | 13C NMR | 75 MHz | CDCl3 | 191.8 (C=O), 159.1 (C), 144.4 (C), 134.3 (C), 133.4 (CH), 133.1 (C), 131.4 (CH), 131.3 (CH), 127.8 (CH), 127.0 (CH), 124.8 (C), 117.3 (CH), 114.9 (CH), 105.2 (C), 95.3 (C), 55.4 (CH3), 18.5 (6 x CH3), 11.1 (3 x CH) | null | [(191.8, None, None), (159.1, None, None), (144.4, None, None), (134.3, None, None), (133.4, None, None), (133.1, None, None), (131.4, None, None), (131.3, None, None), (127.8, None, None), (127.0, None, None), (124.8, None, None), (117.3, None, None), (114.9, None, None), (105.2, None, None), (95.3, None, None), (55.4... | 25 | 18 | 18 |
10.1021_acs.orglett.4c00647 | C(#Cc1ccccc1-c1cc(Cl)ccc1C=C(C)C)[Si](C(C)C)(C(C)C)C(C)C | 4 | 4 | [0.1460885 0.68046878 0.27422663 0.74921879] | [0.29714789 0.67656253 0.85719987 0.75625001] | 1H NMR | 300 MHz | CDCl3 | 7.61-7.58 (m, 1H), 7.36 (d, J = 2.2 Hz, 1H), 7.32-7.25 (m, 3H), 7.22 (d, J = 8.2 Hz, 1H), 7.24-7.20 (m, 1H), 6.00 (bs, 1H), 1.73 (d, J = 1.5 Hz, 3H), 1.70 (d, J = 1.5 Hz, 3H), 1.03 (s, 21H) | null | [('m', [], '1H', 7.61, 7.58), ('d', ['2.2Hz'], '1H', 7.36, 7.36), ('m', [], '3H', 7.32, 7.25), ('d', ['8.2Hz'], '1H', 7.22, 7.22), ('m', [], '1H', 7.24, 7.2), ('brs', [], '1H', 6.0, 6.0), ('d', ['1.5Hz'], '3H', 1.73, 1.73), ('d', ['1.5Hz'], '3H', 1.7, 1.7), ('s', [], '21H', 1.03, 1.03)] | 35 | 11 | 35 |
10.1021_acs.orglett.4c00647 | C(#Cc1ccccc1-c1cc(Cl)ccc1C=C(C)C)[Si](C(C)C)(C(C)C)C(C)C | 4 | 4 | [0.1460885 0.68046878 0.27422663 0.74921879] | [0.29714789 0.67656253 0.85719987 0.75625001] | 13C NMR | 75 MHz | CDCl3 | 143.2 (C), 141.8 (C), 135.74 (C), 135.71 (C), 132.9 (CH), 131.4 (C), 130.9 (CH), 130.3 (CH), 130.1 (CH), 127.7 (CH), 127.08 (CH), 127.06 (CH), 123.5 (CH), 122.8 (C), 105.7 (C), 94.3 (C), 26.4 (CH3), 19.7 (CH3), 18.8 (6 x CH3), 11.5 (3 x CH) | null | [(143.2, None, None), (141.8, None, None), (135.74, None, None), (135.71, None, None), (132.9, None, None), (131.4, None, None), (130.9, None, None), (130.3, None, None), (130.1, None, None), (127.7, None, None), (127.08, None, None), (127.06, None, None), (123.5, None, None), (122.8, None, None), (105.7, None, None), ... | 27 | 19 | 20 |
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