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_acscatal.3c04684 | CC(C)=CCCC1(Cc2ccccc2)CCC=C1c1ccc(Cl)cc1 | 23 | 23 | [0.09389936 0.3277344 0.23519072 0.38476566] | [0.09099265 0.40351563 0.89880521 0.57617191] | 1H NMR | 500 MHz | CDCl3 | 7.42-7.36 (m, 2H), 7.33-7.28 (m, 2H), 7.19 (d, J = 6.6 Hz, 3H), 7.12-7.07 (m, 2H), 5.91 (t, J = 2.6 Hz, 1H), 5.04 (t, J = 7.3 Hz, 1H), 2.95 (d, J = 13.4 Hz, 1H), 2.77 (d, J = 13.4 Hz, 1H), 2.15-2.02 (m, 2H), 2.01-1.93 (m, 1H), 1.91-1.67 (m, 4H), 1.64 (s, 3H), 1.61-1.57 (m, 1H), 1.46 (s, 3H) | null | [('m', [], '2H', 7.42, 7.36), ('m', [], '2H', 7.33, 7.28), ('d', ['6.6Hz'], '3H', 7.19, 7.19), ('m', [], '2H', 7.12, 7.07), ('t', ['2.6Hz'], '1H', 5.91, 5.91), ('t', ['7.3Hz'], '1H', 5.04, 5.04), ('d', ['13.4Hz'], '1H', 2.95, 2.95), ('d', ['13.4Hz'], '1H', 2.77, 2.77), ('m', [], '2H', 2.15, 2.02), ('m', [], '1H', 2.01,... | 27 | 13 | 27 |
10.1021_acscatal.3c04684 | CC(C)=CCCC1(Cc2ccccc2)CCC=C1c1ccc(Cl)cc1 | 23 | 23 | [0.09389936 0.3277344 0.23519072 0.38476566] | [0.09099265 0.40351563 0.89880521 0.57617191] | 13C NMR | 125 MHz | CDCl3 | 146.3, 139.1, 136.8, 132.6, 132.4, 131.4, 130.6, 128.6, 128.5, 127.7, 126.1, 124.7, 55.1, 46.1, 39.9, 35.0, 30.5, 25.9, 23.6, 17.6 | null | [(146.3, None, None), (139.1, None, None), (136.8, None, None), (132.6, None, None), (132.4, None, None), (131.4, None, None), (130.6, None, None), (128.6, None, None), (128.5, None, None), (127.7, None, None), (126.1, None, None), (124.7, None, None), (55.1, None, None), (46.1, None, None), (39.9, None, None), (35.0, ... | 24 | 19 | 20 |
10.1021_acscatal.3c04684 | CC(C)=CCCC1(C(C)C)CCC=C1c1ccccc1 | 23 | 23 | [0.09301471 0.5929688 0.22318475 0.63906255] | [0.08998162 0.65781256 0.90183832 0.82968756] | 1H NMR | 500 MHz | CDCl3 | 7.37-7.33 (m, 2H), 7.28 (t, J = 7.6 Hz, 2H), 7.24-7.20 (m, 1H), 5.91 (t, J = 2.6 Hz, 1H), 5.16-5.09 (m, 1H), 2.43-2.26 (m, 2H), 2.10-2.03 (m, 1H), 1.99-1.87 (m, 3H), 1.72-1.58 (m, 6H), 1.52 (s, 3H), 0.89 (d, J = 6.8 Hz, 3H), 0.71 (d, J = 6.8 Hz, 3H) | null | [('m', [], '2H', 7.37, 7.33), ('t', ['7.6Hz'], '2H', 7.28, 7.28), ('m', [], '1H', 7.24, 7.2), ('t', ['2.6Hz'], '1H', 5.91, 5.91), ('m', [], '1H', 5.16, 5.09), ('m', [], '2H', 2.43, 2.26), ('m', [], '1H', 2.1, 2.03), ('m', [], '3H', 1.99, 1.87), ('m', [], '6H', 1.72, 1.58), ('s', [], '3H', 1.52, 1.52), ('d', ['6.8Hz'], ... | 28 | 12 | 28 |
10.1021_acscatal.3c04684 | CC(C)=CCCC1(C(C)C)CCC=C1c1ccccc1 | 23 | 23 | [0.09301471 0.5929688 0.22318475 0.63906255] | [0.08998162 0.65781256 0.90183832 0.82968756] | 13C NMR | 125 MHz | CDCl3 | 147.5, 138.9, 131.1, 130.7, 128.2, 127.5, 126.7, 125.3, 58.3, 40.4, 34.4, 31.4, 30.2, 25.9, 24.0, 18.6, 17.8, 17.7 | null | [(147.5, None, None), (138.9, None, None), (131.1, None, None), (130.7, None, None), (128.2, None, None), (127.5, None, None), (126.7, None, None), (125.3, None, None), (58.3, None, None), (40.4, None, None), (34.4, None, None), (31.4, None, None), (30.2, None, None), (25.9, None, None), (24.0, None, None), (18.6, None... | 20 | 16 | 18 |
10.1021_acscatal.3c04684 | CC(C)=CCCC1(C)CCC=C1c1ccc(-c2ccccc2)cc1 | 24 | 24 | [0.09377298 0.07387696 0.2348116 0.12968751] | [0.09048714 0.15029297 0.90386035 0.33945315] | 1H NMR | 500 MHz | CDCl3 | 7.61 (d, J = 7.0 Hz, 2H), 7.53 (d, J = 8.3 Hz, 2H), 7.43 (q, J = 7.8 Hz, 4H), 7.34 (t, J = 7.4 Hz, 1H), 5.88 (t, J = 2.6 Hz, 1H), 5.15-5.05 (m, 1H), 2.40 (dddd, J = 13.5, 8.3, 5.8, 2.6 Hz, 2H), 2.13-1.97 (m, 2H), 1.92 (dq, J = 14.1, 6.9 Hz, 1H), 1.80 (ddd, J = 12.4, 8.6, 5.4 Hz, 1H), 1.65 (s, 3H), 1.60-1.54 (m, 2H), 1.... | null | [('d', ['7.0Hz'], '2H', 7.61, 7.61), ('d', ['8.3Hz'], '2H', 7.53, 7.53), ('q', ['7.8Hz'], '4H', 7.43, 7.43), ('t', ['7.4Hz'], '1H', 7.34, 7.34), ('t', ['2.6Hz'], '1H', 5.88, 5.88), ('m', [], '1H', 5.15, 5.05), ('dddd', ['13.5Hz', '8.3Hz', '5.8Hz', '2.6Hz'], '2H', 2.4, 2.4), ('m', [], '2H', 2.13, 1.97), ('dq', ['14.1Hz'... | 28 | 13 | 28 |
10.1021_acscatal.3c04684 | CC(C)=CCCC1(C)CCC=C1c1ccc(-c2ccccc2)cc1 | 24 | 24 | [0.09377298 0.07387696 0.2348116 0.12968751] | [0.09048714 0.15029297 0.90386035 0.33945315] | 13C NMR | 125 MHz | CDCl3 | 150.4, 141.1, 139.5, 137.4, 131.2, 128.9, 127.9, 127.3, 127.1, 126.8, 126.6, 125.1, 50.4, 40.6, 38.9, 30.2, 26.9, 25.8, 23.9, 17.7 | null | [(150.4, None, None), (141.1, None, None), (139.5, None, None), (137.4, None, None), (131.2, None, None), (128.9, None, None), (127.9, None, None), (127.3, None, None), (127.1, None, None), (126.8, None, None), (126.6, None, None), (125.1, None, None), (50.4, None, None), (40.6, None, None), (38.9, None, None), (30.2, ... | 24 | 19 | 20 |
10.1021_acscatal.3c04684 | CC1(CCC=C)CCC=C1c1ccc2ccccc2c1 | 24 | 24 | [0.09326747 0.35703127 0.22293201 0.41054689] | [0.09099265 0.43125002 0.90588239 0.60156254] | 1H NMR | 500 MHz | CDCl3 | 7.82 (d, J = 8.0 Hz, 2H), 7.78-7.77 (m, 2H), 7.49-7.43 (m, 3H), 5.95 (s, 1H), 5.83-5.77 (m, 1H), 4.97 (d, J = 17.1 Hz, 1H), 4.90 (d, J = 10.2 Hz, 1H), 2.49-2.39 (m, 2H), 2.16-2.02 (m, 3H), 1.86-1.83 (m, 1H), 1.74-1.64 (m, 2H), 1.33 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.82, 7.82), ('m', [], '2H', 7.78, 7.77), ('m', [], '3H', 7.49, 7.43), ('s', [], '1H', 5.95, 5.95), ('m', [], '1H', 5.83, 5.77), ('d', ['17.1Hz'], '1H', 4.97, 4.97), ('d', ['10.2Hz'], '1H', 4.9, 4.9), ('m', [], '2H', 2.49, 2.39), ('m', [], '3H', 2.16, 2.02), ('m', [], '1H', 1.86, 1.83), ('m', []... | 22 | 15 | 22 |
10.1021_acscatal.3c04684 | CC1(CCC=C)CCC=C1c1ccc2ccccc2c1 | 24 | 24 | [0.09326747 0.35703127 0.22293201 0.41054689] | [0.09099265 0.43125002 0.90588239 0.60156254] | 13C NMR | 125 MHz | CDCl3 | 150.5, 139.6, 135.7, 133.4, 132.5, 129.5, 128.2, 127.6, 127.5, 126.6, 126.1, 125.7, 125.6, 114.0, 50.5, 39.8, 38.9, 30.2, 29.6, 26.9 | null | [(150.5, None, None), (139.6, None, None), (135.7, None, None), (133.4, None, None), (132.5, None, None), (129.5, None, None), (128.2, None, None), (127.6, None, None), (127.5, None, None), (126.6, None, None), (126.1, None, None), (125.7, None, None), (125.6, None, None), (114.0, None, None), (50.5, None, None), (39.8... | 20 | 20 | 20 |
10.1021_acscatal.3c04684 | CC(C)(C)c1ccc(C2=CCCC2(C)CCC=C(C)C)cc1 | 24 | 24 | [0.09402574 0.62109379 0.24062502 0.67656253] | [0.09099265 0.69609378 0.89981628 0.86718758] | 1H NMR | 500 MHz | CDCl3 | 7.30 (d, J = 8.5 Hz, 2H), 7.27 (d, J = 8.5 Hz, 2H), 5.78 (t, J = 2.5 Hz, 1H), 5.09-5.05 (m, 1H), 2.42-2.29 (m, 2H), 2.05-1.70 (m, 4H), 1.64 (s, 3H), 1.54-1.46 (m, 5H), 1.31 (s, 9H), 1.23 (s, 3H) | null | [('d', ['8.5Hz'], '2H', 7.3, 7.3), ('d', ['8.5Hz'], '2H', 7.27, 7.27), ('t', ['2.5Hz'], '1H', 5.78, 5.78), ('m', [], '1H', 5.09, 5.05), ('m', [], '2H', 2.42, 2.29), ('m', [], '4H', 2.05, 1.7), ('s', [], '3H', 1.64, 1.64), ('m', [], '5H', 1.54, 1.46), ('s', [], '9H', 1.31, 1.31), ('s', [], '3H', 1.23, 1.23)] | 32 | 11 | 32 |
10.1021_acscatal.3c04684 | CC(C)(C)c1ccc(C2=CCCC2(C)CCC=C(C)C)cc1 | 24 | 24 | [0.09402574 0.62109379 0.24062502 0.67656253] | [0.09099265 0.69609378 0.89981628 0.86718758] | 13C NMR | 125 MHz | CDCl3 | 150.6, 149.5, 135.3, 131.1, 128.1, 127.2, 125.2, 125.0, 50.3, 40.5, 38.8, 34.6, 31.5, 30.1, 26.9, 25.9, 23.9, 17.6 | null | [(150.6, None, None), (149.5, None, None), (135.3, None, None), (131.1, None, None), (128.1, None, None), (127.2, None, None), (125.2, None, None), (125.0, None, None), (50.3, None, None), (40.5, None, None), (38.8, None, None), (34.6, None, None), (31.5, None, None), (30.1, None, None), (26.9, None, None), (25.9, None... | 22 | 17 | 18 |
10.1021_acscatal.3c04684 | C=CCCC1(C)CCC=C1c1cccc(F)c1 | 25 | 25 | [0.09377298 0.07324219 0.21610756 0.12031251] | [0.09099265 0.14169922 0.90487142 0.33007812] | 1H NMR | 500 MHz | CDCl3 | 7.29-7.19 (m, 1H), 7.08 (dd, J = 7.8, 1.4 Hz, 1H), 7.01 (dd, J = 10.7, 2.2 Hz, 1H), 6.96-6.89 (m, 1H), 5.83 (t, J = 2.2 Hz, 1H), 5.82-5.71 (m, 1H), 4.95 (dd, J = 17.1, 1.8 Hz, 1H), 4.89 (d, J = 10.2 Hz, 1H), 2.50-2.25 (m, 2H), 2.19-1.86 (m, 3H), 1.86-1.69 (m, 1H), 1.69-1.54 (m, 2H), 1.22 (s, 3H) | null | [('m', [], '1H', 7.29, 7.19), ('dd', ['7.8Hz', '1.4Hz'], '1H', 7.08, 7.08), ('dd', ['10.7Hz', '2.2Hz'], '1H', 7.01, 7.01), ('m', [], '1H', 6.96, 6.89), ('t', ['2.2Hz'], '1H', 5.83, 5.83), ('m', [], '1H', 5.82, 5.71), ('dd', ['17.1Hz', '1.8Hz'], '1H', 4.95, 4.95), ('d', ['10.2Hz'], '1H', 4.89, 4.89), ('m', [], '2H', 2.5... | 19 | 12 | 19 |
10.1021_acscatal.3c04684 | C=CCCC1(C)CCC=C1c1cccc(F)c1 | 25 | 25 | [0.09377298 0.07324219 0.21610756 0.12031251] | [0.09099265 0.14169922 0.90487142 0.33007812] | 13C NMR | 125 MHz | CDCl3 | 162.7 (d, J = 244.6 Hz), 149.6, 140.5 (d, J = 7.9 Hz), 139.4, 129.9, 129.5 (d, J = 8.5 Hz), 123.3 (d, J = 2.8 Hz), 114.4 (d, J = 21.6 Hz), 114.1, 113.6 (d, J = 21.0 Hz), 50.4, 39.6, 38.7, 30.1, 29.5, 26.8 | null | [(162.7, 'd', 244.6), (149.6, None, None), (140.5, 'd', 7.9), (139.4, None, None), (129.9, None, None), (129.5, 'd', 8.5), (123.3, 'd', 2.8), (114.4, 'd', 21.6), (114.1, None, None), (113.6, 'd', 21.0), (50.4, None, None), (39.6, None, None), (38.7, None, None), (30.1, None, None), (29.5, None, None), (26.8, None, None... | 16 | 16 | 16 |
10.1021_acscatal.3c04684 | Cc1cccc(C2=CCCC2(C)CCC=C)c1 | 25 | 25 | [0.09402574 0.34746097 0.22267924 0.39511721] | [0.08998162 0.41562502 0.90133278 0.6039063 ] | 1H NMR | 500 MHz | CDCl3 | 7.19 (t, J = 7.6 Hz, 1H), 7.16-7.10 (m, 2H), 7.07 (d, J = 6.9 Hz, 1H), 5.81 (ddd, J = 17.0, 10.2, 6.6 Hz, 1H), 5.78 (t, J = 2.5 Hz, 1H), 4.98 (dd, J = 17.1, 1.9 Hz, 1H), 4.90 (dd, J = 10.2, 1.1 Hz, 1H), 2.48-2.32 (m, 5H), 2.15-2.05 (m, 1H), 2.01 (ddd, J = 12.8, 8.9, 5.9 Hz, 2H), 1.78 (ddd, J = 12.5, 8.7, 5.6 Hz, 1H), 1... | null | [('t', ['7.6Hz'], '1H', 7.19, 7.19), ('m', [], '2H', 7.16, 7.1), ('d', ['6.9Hz'], '1H', 7.07, 7.07), ('ddd', ['17.0Hz', '10.2Hz', '6.6Hz'], '1H', 5.81, 5.81), ('t', ['2.5Hz'], '1H', 5.78, 5.78), ('dd', ['17.1Hz', '1.9Hz'], '1H', 4.98, 4.98), ('dd', ['10.2Hz', '1.1Hz'], '1H', 4.9, 4.9), ('m', [], '5H', 2.48, 2.32), ('m'... | 22 | 13 | 22 |
10.1021_acscatal.3c04684 | Cc1cccc(C2=CCCC2(C)CCC=C)c1 | 25 | 25 | [0.09402574 0.34746097 0.22267924 0.39511721] | [0.08998162 0.41562502 0.90133278 0.6039063 ] | 13C NMR | 125 MHz | CDCl3 | 150.8, 139.7, 138.3, 137.5, 128.6, 128.5, 128.0, 127.5, 124.7, 113.9, 50.4, 39.7, 38.7, 30.1, 29.6, 26.8, 21.7 | null | [(150.8, None, None), (139.7, None, None), (138.3, None, None), (137.5, None, None), (128.6, None, None), (128.5, None, None), (128.0, None, None), (127.5, None, None), (124.7, None, None), (113.9, None, None), (50.4, None, None), (39.7, None, None), (38.7, None, None), (30.1, None, None), (29.6, None, None), (26.8, No... | 17 | 17 | 17 |
10.1021_acscatal.3c04684 | CC(=C)CCCC1(C)CCC=C1c1ccccc1 | 26 | 26 | [0.43170959 0.7101563 0.56920958 0.76171883] | [0.08998162 0.79140627 0.90487142 0.91171881] | 1H NMR | 500 MHz | CDCl3 | 7.34-7.28 (m, 4H), 7.25-7.19 (m, 1H), 5.78 (t, J = 2.6 Hz, 1H), 4.66 (s, 1H), 4.61 (s, 1H), 2.48-2.19 (m, 2H), 2.05-1.87 (m, 4H), 1.75 (ddd, J = 12.7, 8.6, 5.6 Hz, 1H), 1.64 (s, 3H), 1.52-1.38 (m, 3H), 1.21 (s, 3H) | null | [('m', [], '4H', 7.34, 7.28), ('m', [], '1H', 7.25, 7.19), ('t', ['2.6Hz'], '1H', 5.78, 5.78), ('s', [], '1H', 4.66, 4.66), ('s', [], '1H', 4.61, 4.61), ('m', [], '2H', 2.48, 2.19), ('m', [], '4H', 2.05, 1.87), ('ddd', ['12.7Hz', '8.6Hz', '5.6Hz'], '1H', 1.75, 1.75), ('s', [], '3H', 1.64, 1.64), ('m', [], '3H', 1.52, 1... | 24 | 12 | 24 |
10.1002_anie.201610903 | CC(C)(C)n1c(C)c(C)[n+](C(C)(C)C)c1B(c1ccccc1)c1ccccc1 | 2 | 2 | [0.13614676 0.13398438 0.30874659 0.21757814] | [0.36701631 0.11796876 0.87708339 0.25390627] | 1H NMR | 400 MHz | CD2Cl2 | 1.55 (s, 18H, CH3), 2.59 (s, 6H, CH3), 7.58-7.70 (m, 6H, Ar-H), 7.88-7.90 (m, 4H, Ar-H) | null | [('s', [], '18H', 1.55, 1.55), ('s', [], '6H', 2.59, 2.59), ('m', [], '6H', 7.7, 7.58), ('m', [], '4H', 7.9, 7.88)] | 34 | 7 | 34 |
10.1002_adsc.202300865 | Cc1sc2ccccc2[n+]1Cc1ccccc1 | 1 | 1 | [0.15078323 0.80625006 0.26400872 0.89687501] | [0.28969158 0.79921876 0.84836274 0.90703128] | 1H NMR | 500 MHz | DMSO-d6 | 8.55 (d, J = 8.0 Hz, 1H), 8.23 (d, J = 8.4 Hz, 1H), 7.82 (dd, J = 15.1, 7.9 Hz, 2H), 7.37 (dt, J = 20.0, 7.4 Hz, 5H), 6.13 (s, 2H), 3.30 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.55, 8.55), ('d', ['8.4Hz'], '1H', 8.23, 8.23), ('dd', ['15.1Hz', '7.9Hz'], '2H', 7.82, 7.82), ('dt', ['20.0Hz', '7.4Hz'], '5H', 7.37, 7.37), ('s', [], '2H', 6.13, 6.13), ('s', [], '3H', 3.3, 3.3)] | 14 | 9 | 14 |
10.1002_adsc.202300865 | Cc1sc2ccccc2[n+]1Cc1ccccc1 | 1 | 1 | [0.15078323 0.80625006 0.26400872 0.89687501] | [0.28969158 0.79921876 0.84836274 0.90703128] | 13C NMR | 126 MHz | DMSO-d6 | 178.9, 141.5, 133.3, 130.0, 129.8, 129.6, 129.0, 128.7, 127.5, 125.4, 117.6, 52.4, 17.9 | null | [(178.9, None, None), (141.5, None, None), (133.3, None, None), (130.0, None, None), (129.8, None, None), (129.6, None, None), (129.0, None, None), (128.7, None, None), (127.5, None, None), (125.4, None, None), (117.6, None, None), (52.4, None, None), (17.9, None, None)] | 15 | 13 | 13 |
10.1002_adsc.202300865 | CC1=[N+](CC2C=CC(F)=CC=2)C2C(=CC=CC=2)S1.[Br-] | 2 | 2 | [0.15133554 0.11914063 0.26953192 0.22324219] | [0.14305075 0.11171876 0.85057205 0.27773439] | 1H NMR | 500 MHz | DMSO-d6 | 8.56 (dd, J = 8.1, 1.3 Hz, 1H), 8.25 (d, J = 8.4 Hz, 1H), 7.84 (m, J = 8.6, 7.3, 1.4 Hz, 1H), 7.81-7.77 (m, 1H), 7.47-7.43 (m, 2H), 7.26-7.21 (m, 2H), 6.12 (s, 2H), 3.31 (s, 3H) | null | [('dd', ['8.1Hz', '1.3Hz'], '1H', 8.56, 8.56), ('d', ['8.4Hz'], '1H', 8.25, 8.25), ('m', ['8.6Hz', '7.3Hz', '1.4Hz'], '1H', 7.84, 7.84), ('m', [], '1H', 7.81, 7.77), ('m', [], '2H', 7.47, 7.43), ('m', [], '2H', 7.26, 7.21), ('s', [], '2H', 6.12, 6.12), ('s', [], '3H', 3.31, 3.31)] | 13 | 8 | 13 |
10.1002_adsc.202300865 | CC1=[N+](CC2C=CC(F)=CC=2)C2C(=CC=CC=2)S1.[Br-] | 2 | 2 | [0.15133554 0.11914063 0.26953192 0.22324219] | [0.14305075 0.11171876 0.85057205 0.27773439] | 13C NMR | 126 MHz | DMSO-d6 | 179.0, 162.5 (d, J = 245.0 Hz), 141.4, 130.1 (d, J = 8.4 Hz), 130.0, 129.8, 129.6 (d, J = 3.1 Hz), 128.6, 125.4, 117.6, 116.5 (d, J = 21.8 Hz), 51.7, 18.0 | null | [(179.0, None, None), (162.5, 'd', 245.0), (141.4, None, None), (130.1, 'd', 8.4), (130.0, None, None), (129.8, None, None), (129.6, 'd', 3.1), (128.6, None, None), (125.4, None, None), (117.6, None, None), (116.5, 'd', 21.8), (51.7, None, None), (18.0, None, None)] | 15 | 13 | 13 |
10.1002_adsc.202300865 | CC1=[N+](CC2C=CC(F)=CC=2)C2C(=CC=CC=2)S1.[Br-] | 2 | 2 | [0.15133554 0.11914063 0.26953192 0.22324219] | [0.14305075 0.11171876 0.85057205 0.27773439] | 19F NMR | 471 MHz | DMSO-d6 | -113.34 | null | [(-113.34, None, None)] | 1 | 1 | 1 |
10.1002_adsc.202300865 | Cc1sc2ccccc2[n+]1Cc1ccc(Cl)cc1.[Br-] | 2 | 2 | [0.15188787 0.33281253 0.26732263 0.43671876] | [0.2916247 0.32539063 0.85057205 0.46914064] | 1H NMR | 500 MHz | DMSO-d6 | 8.56 (dd, J = 8.0, 1.3 Hz, 1H), 8.24-8.20 (m, 1H), 7.84 (m, J = 8.5, 7.2, 1.4 Hz, 1H), 7.79 (m, J = 8.2, 7.2, 1.1 Hz, 1H), 7.48-7.44 (m, 2H), 7.41-7.38 (m, 2H), 6.14 (s, 2H), 3.29 (s, 3H) | null | [('dd', ['8.0Hz', '1.3Hz'], '1H', 8.56, 8.56), ('m', [], '1H', 8.24, 8.2), ('m', ['8.5Hz', '7.2Hz', '1.4Hz'], '1H', 7.84, 7.84), ('m', ['8.2Hz', '7.2Hz', '1.1Hz'], '1H', 7.79, 7.79), ('m', [], '2H', 7.48, 7.44), ('m', [], '2H', 7.41, 7.38), ('s', [], '2H', 6.14, 6.14), ('s', [], '3H', 3.29, 3.29)] | 13 | 8 | 13 |
10.1002_adsc.202300865 | Cc1sc2ccccc2[n+]1Cc1ccc(Cl)cc1.[Br-] | 2 | 2 | [0.15188787 0.33281253 0.26732263 0.43671876] | [0.2916247 0.32539063 0.85057205 0.46914064] | 13C NMR | 126 MHz | DMSO-d6 | 179.2, 141.4, 133.7, 132.3, 130.0, 129.8, 129.6, 129.5, 128.7, 125.5, 117.5, 51.7, 18.0 | null | [(179.2, None, None), (141.4, None, None), (133.7, None, None), (132.3, None, None), (130.0, None, None), (129.8, None, None), (129.6, None, None), (129.5, None, None), (128.7, None, None), (125.5, None, None), (117.5, None, None), (51.7, None, None), (18.0, None, None)] | 15 | 13 | 13 |
10.1002_adsc.202300865 | Cc1sc2ccccc2[n+]1Cc1ccc(I)cc1 | 2 | 2 | [0.15133554 0.52500002 0.26511338 0.62968753] | [0.26290409 0.51796876 0.84946742 0.66015625] | 1H NMR | 500 MHz | DMSO-d6 | 8.52 (dd, J = 8.1, 1.4 Hz, 1H), 8.19 (d, J = 8.9 Hz, 1H), 7.84 (m, J = 8.5, 7.3, 1.4 Hz, 1H), 7.82-7.78 (m, 1H), 7.77-7.74 (m, 2H), 7.16-7.13 (m, 2H), 6.06 (s, 2H), 3.26 (s, 3H) | null | [('dd', ['8.1Hz', '1.4Hz'], '1H', 8.52, 8.52), ('d', ['8.9Hz'], '1H', 8.19, 8.19), ('m', ['8.5Hz', '7.3Hz', '1.4Hz'], '1H', 7.84, 7.84), ('m', [], '1H', 7.82, 7.78), ('m', [], '2H', 7.77, 7.74), ('m', [], '2H', 7.16, 7.13), ('s', [], '2H', 6.06, 6.06), ('s', [], '3H', 3.26, 3.26)] | 13 | 8 | 13 |
10.1002_adsc.202300865 | Cc1sc2ccccc2[n+]1Cc1ccc(I)cc1 | 2 | 2 | [0.15133554 0.52500002 0.26511338 0.62968753] | [0.26290409 0.51796876 0.84946742 0.66015625] | 13C NMR | 126 MHz | DMSO-d6 | 179.2, 141.4, 138.3, 133.1, 130.1, 129.8, 129.8, 128.7, 125.4, 117.5, 95.6, 51.9, 17.8 | null | [(179.2, None, None), (141.4, None, None), (138.3, None, None), (133.1, None, None), (130.1, None, None), (129.8, None, None), (129.8, None, None), (128.7, None, None), (125.4, None, None), (117.5, None, None), (95.6, None, None), (51.9, None, None), (17.8, None, None)] | 15 | 13 | 13 |
10.1002_adsc.202300865 | COC(=O)c1ccc(C[n+]2c(C)sc3ccccc32)cc1.[Br-] | 2 | 2 | [0.15188787 0.71640631 0.32476386 0.82265626] | [0.34464739 0.71015629 0.84836274 0.83203132] | 1H NMR | 500 MHz | DMSO-d6 | 8.57-8.51 (m, 1H), 8.19-8.15 (m, 1H), 7.98-7.94 (m, 2H), 7.86-7.79 (m, 2H), 7.47 (d, J = 8.4 Hz, 2H), 6.22 (s, 2H), 3.84 (s, 3H), 3.27 (s, 3H) | null | [('m', [], '1H', 8.57, 8.51), ('m', [], '1H', 8.19, 8.15), ('m', [], '2H', 7.98, 7.94), ('m', [], '2H', 7.86, 7.79), ('d', ['8.4Hz'], '2H', 7.47, 7.47), ('s', [], '2H', 6.22, 6.22), ('s', [], '3H', 3.84, 3.84), ('s', [], '3H', 3.27, 3.27)] | 16 | 9 | 16 |
10.1002_adsc.202300865 | COC(=O)c1ccc(C[n+]2c(C)sc3ccccc32)cc1.[Br-] | 2 | 2 | [0.15188787 0.71640631 0.32476386 0.82265626] | [0.34464739 0.71015629 0.84836274 0.83203132] | 13C NMR | 126 MHz | DMSO-d6 | 179.4, 166.2, 141.4, 138.6, 130.3, 130.1, 130.1, 129.8, 128.7, 127.8, 125.4, 117.4, 52.8, 52.1, 17.9 | null | [(179.4, None, None), (166.2, None, None), (141.4, None, None), (138.6, None, None), (130.3, None, None), (130.1, None, None), (130.1, None, None), (129.8, None, None), (128.7, None, None), (127.8, None, None), (125.4, None, None), (117.4, None, None), (52.8, None, None), (52.1, None, None), (17.9, None, None)] | 17 | 15 | 15 |
10.1002_adsc.202300865 | C(c1ccc(C[n+]2c(C)sc3ccccc23)cc1)(F)(F)F.[Br-] | 3 | 3 | [0.15188787 0.11757813 0.28582536 0.22421875] | [0.30377574 0.11171876 0.84946742 0.23437502] | 1H NMR | 500 MHz | DMSO-d6 | 8.55 (dd, J = 8.0, 1.5 Hz, 1H), 8.19 (dd, J = 7.9, 1.3 Hz, 1H), 7.86-7.83 (m, 1H), 7.81 (td, J = 7.6, 1.3 Hz, 1H), 7.76 (d, J = 8.2 Hz, 2H), 7.55 (d, J = 8.1 Hz, 2H), 6.25 (s, 2H), 3.28 (s, 3H) | null | [('dd', ['8.0Hz', '1.5Hz'], '1H', 8.55, 8.55), ('dd', ['7.9Hz', '1.3Hz'], '1H', 8.19, 8.19), ('m', [], '1H', 7.86, 7.83), ('td', ['7.6Hz', '1.3Hz'], '1H', 7.81, 7.81), ('d', ['8.2Hz'], '2H', 7.76, 7.76), ('d', ['8.1Hz'], '2H', 7.55, 7.55), ('s', [], '2H', 6.25, 6.25), ('s', [], '3H', 3.28, 3.28)] | 13 | 8 | 13 |
10.1002_adsc.202300865 | C(c1ccc(C[n+]2c(C)sc3ccccc23)cc1)(F)(F)F.[Br-] | 3 | 3 | [0.15188787 0.11757813 0.28582536 0.22421875] | [0.30377574 0.11171876 0.84946742 0.23437502] | 13C NMR | 126 MHz | DMSO-d6 | 179.5, 141.4, 138.0, 130.1, 129.8, 128.7, 128.3, 126.4 (q, J = 4.0 Hz), 125.5, 122.4, 122.4, 117.4, 51.8, 17.9 | null | [(179.5, None, None), (141.4, None, None), (138.0, None, None), (130.1, None, None), (129.8, None, None), (128.7, None, None), (128.3, None, None), (126.4, 'q', 4.0), (125.5, None, None), (122.4, None, None), (122.4, None, None), (117.4, None, None), (51.8, None, None), (17.9, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202300865 | C(c1ccc(C[n+]2c(C)sc3ccccc23)cc1)(F)(F)F.[Br-] | 3 | 3 | [0.15188787 0.11757813 0.28582536 0.22421875] | [0.30377574 0.11171876 0.84946742 0.23437502] | 19F NMR | 471 MHz | DMSO-d6 | -61.16 | null | [(-61.16, None, None)] | 3 | 1 | 1 |
10.1002_adsc.202300865 | CC1C=CC(C[N+]2C3C(=CC=CC=3)SC=2C)=CC=1.[Br-] | 3 | 3 | [0.15133554 0.32578127 0.27008423 0.42500001] | [0.13642291 0.32539063 0.84946742 0.44843751] | 1H NMR | 500 MHz | DMSO-d6 | 8.49 (dd, J = 8.0, 1.3 Hz, 1H), 8.21 (d, J = 8.3 Hz, 1H), 7.86-7.77 (m, 2H), 7.22 (q, J = 8.2 Hz, 4H), 6.03 (s, 2H), 3.27 (s, 3H), 2.28 (s, 3H) | null | [('dd', ['8.0Hz', '1.3Hz'], '1H', 8.49, 8.49), ('d', ['8.3Hz'], '1H', 8.21, 8.21), ('m', [], '2H', 7.86, 7.77), ('q', ['8.2Hz'], '4H', 7.22, 7.22), ('s', [], '2H', 6.03, 6.03), ('s', [], '3H', 3.27, 3.27), ('s', [], '3H', 2.28, 2.28)] | 16 | 9 | 16 |
10.1002_adsc.202300865 | CC1C=CC(C[N+]2C3C(=CC=CC=3)SC=2C)=CC=1.[Br-] | 3 | 3 | [0.15133554 0.32578127 0.27008423 0.42500001] | [0.13642291 0.32539063 0.84946742 0.44843751] | 13C NMR | 126 MHz | DMSO-d6 | 178.7, 141.4, 138.5, 130.3, 130.1, 130.0, 129.7, 128.7, 127.6, 125.3, 117.6, 52.2, 21.1, 17.8 | null | [(178.7, None, None), (141.4, None, None), (138.5, None, None), (130.3, None, None), (130.1, None, None), (130.0, None, None), (129.7, None, None), (128.7, None, None), (127.6, None, None), (125.3, None, None), (117.6, None, None), (52.2, None, None), (21.1, None, None), (17.8, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202300865 | Cc1sc2ccccc2[n+]1Cc1ccc(C(C)(C)C)cc1.[Br-] | 3 | 3 | [0.15105939 0.49804691 0.28251142 0.61367189] | [0.29576709 0.49648439 0.84836274 0.63476562] | 1H NMR | 500 MHz | DMSO-d6 | 8.54-8.49 (m, 1H), 8.27-8.23 (m, 1H), 7.86 (m, J = 8.5, 7.3, 1.4 Hz, 1H), 7.80 (m, J = 8.2, 7.2, 1.1 Hz, 1H), 7.43-7.39 (m, 2H), 7.28-7.24 (m, 2H), 6.06 (s, 2H), 3.28 (s, 3H), 1.24 (s, 9H) | null | [('m', [], '1H', 8.54, 8.49), ('m', [], '1H', 8.27, 8.23), ('m', ['8.5Hz', '7.3Hz', '1.4Hz'], '1H', 7.86, 7.86), ('m', ['8.2Hz', '7.2Hz', '1.1Hz'], '1H', 7.8, 7.8), ('m', [], '2H', 7.43, 7.39), ('m', [], '2H', 7.28, 7.24), ('s', [], '2H', 6.06, 6.06), ('s', [], '3H', 3.28, 3.28), ('s', [], '9H', 1.24, 1.24)] | 22 | 9 | 22 |
10.1002_adsc.202300865 | Cc1sc2ccccc2[n+]1Cc1ccc(C(C)(C)C)cc1.[Br-] | 3 | 3 | [0.15105939 0.49804691 0.28251142 0.61367189] | [0.29576709 0.49648439 0.84836274 0.63476562] | 13C NMR | 126 MHz | DMSO-d6 | 178.7, 151.5, 141.5, 130.3, 130.0, 129.7, 128.7, 127.3, 126.4, 125.3, 117.6, 52.1, 34.8, 31.4, 17.8 | null | [(178.7, None, None), (151.5, None, None), (141.5, None, None), (130.3, None, None), (130.0, None, None), (129.7, None, None), (128.7, None, None), (127.3, None, None), (126.4, None, None), (125.3, None, None), (117.6, None, None), (52.1, None, None), (34.8, None, None), (31.4, None, None), (17.8, None, None)] | 19 | 15 | 15 |
10.1002_adsc.202300865 | Cc1sc2ccccc2[n+]1Cc1cc(F)ccc1F | 3 | 3 | [0.15133554 0.69296881 0.27615977 0.78359376] | [0.14636467 0.68828128 0.85222902 0.85468754] | 1H NMR | 500 MHz | DMSO-d6 | 8.55 (d, J = 8.1 Hz, 1H), 8.19 (d, J = 8.4 Hz, 1H), 7.82 (dt, J = 25.5, 7.6 Hz, 2H), 7.40 (q, J = 12.1, 9.8 Hz, 2H), 7.33 (d, J = 9.9 Hz, 1H), 6.15 (s, 2H), 4.23 (s, 3H) | null | [('d', ['8.1Hz'], '1H', 8.55, 8.55), ('d', ['8.4Hz'], '1H', 8.19, 8.19), ('dt', ['25.5Hz', '7.6Hz'], '2H', 7.82, 7.82), ('q', ['12.1Hz', '9.8Hz'], '2H', 7.4, 7.4), ('d', ['9.9Hz'], '1H', 7.33, 7.33), ('s', [], '2H', 6.15, 6.15), ('s', [], '3H', 4.23, 4.23)] | 12 | 9 | 12 |
10.1002_adsc.202300865 | Cc1sc2ccccc2[n+]1Cc1cc(F)ccc1F | 3 | 3 | [0.15133554 0.69296881 0.27615977 0.78359376] | [0.14636467 0.68828128 0.85222902 0.85468754] | 19F NMR | 471 MHz | DMSO-d6 | -117.33,-121.41 | null | [(-117.33, None, None), (-121.41, None, None)] | 2 | 2 | 2 |
10.1002_adsc.202300865 | C(F)(F)(F)C1C=C(C[N+]2C3C(=CC=CC=3)SC=2C)C=C(C(F)(F)F)C=1.[Br-] | 4 | 4 | [0.15133554 0.1140625 0.30101414 0.228125 ] | [0.31813604 0.11171876 0.85167668 0.23359376] | 1H NMR | 500 MHz | DMSO-d6 | 8.55 (dd, J = 7.8, 1.5 Hz, 1H), 8.18-8.09 (m, 4H), 7.87-7.79 (m, 2H), 6.28 (s, 2H), 3.28 (s, 3H) | null | [('dd', ['7.8Hz', '1.5Hz'], '1H', 8.55, 8.55), ('m', [], '4H', 8.18, 8.09), ('m', [], '2H', 7.87, 7.79), ('s', [], '2H', 6.28, 6.28), ('s', [], '3H', 3.28, 3.28)] | 12 | 8 | 12 |
10.1002_adsc.202300865 | C(F)(F)(F)C1C=C(C[N+]2C3C(=CC=CC=3)SC=2C)C=C(C(F)(F)F)C=1.[Br-] | 4 | 4 | [0.15133554 0.1140625 0.30101414 0.228125 ] | [0.31813604 0.11171876 0.85167668 0.23359376] | 13C NMR | 126 MHz | DMSO-d6 | 180.7, 141.4, 136.7, 131.2 (q, J = 33.1 Hz), 130.1, 129.9, 128.9 (d, J = 4.2 Hz), 128.6, 125.5, 123.5 (q, J = 272.9 Hz), 122.9 (dd, J = 7.5, 3.7 Hz), 117.2, 51.5, 18.1 | null | [(180.7, None, None), (141.4, None, None), (136.7, None, None), (131.2, 'q', 33.1), (130.1, None, None), (129.9, None, None), (128.9, 'd', 4.2), (128.6, None, None), (125.5, None, None), (123.5, 'q', 272.9), (122.9, 'dd', [7.5, 3.7]), (117.2, None, None), (51.5, None, None), (18.1, None, None)] | 17 | 14 | 14 |
10.1002_adsc.202300865 | C(F)(F)(F)C1C=C(C[N+]2C3C(=CC=CC=3)SC=2C)C=C(C(F)(F)F)C=1.[Br-] | 4 | 4 | [0.15133554 0.1140625 0.30101414 0.228125 ] | [0.31813604 0.11171876 0.85167668 0.23359376] | 19F NMR | 471 MHz | DMSO-d6 | -61.14 | null | [(-61.14, None, None)] | 6 | 1 | 1 |
10.1002_adsc.202300865 | C(c1ccccc1-c1ccc(C[n+]2c(C)sc3ccccc23)cc1)(OC)=O | 4 | 4 | [0.15105939 0.54296879 0.34989441 0.67265628] | [0.37419647 0.53906254 0.84946742 0.68281254] | 1H NMR | 500 MHz | DMSO-d6 | 8.54 (dd, J = 8.1, 1.2 Hz, 1H), 8.26 (d, J = 8.4 Hz, 1H), 7.88 (m, J = 8.5, 7.2, 1.3 Hz, 1H), 7.81 (td, J = 7.7, 1.1 Hz, 1H), 7.76 (dd, J = 7.7, 1.4 Hz, 1H), 7.62 (td, J = 7.5, 1.4 Hz, 1H), 7.50 (td, J = 7.5, 1.3 Hz, 1H), 7.41-7.38 (m, 3H), 7.33-7.30 (m, 2H), 6.17 (s, 2H), 3.55 (s, 3H), 3.32 (s, 3H) | null | [('dd', ['8.1Hz', '1.2Hz'], '1H', 8.54, 8.54), ('d', ['8.4Hz'], '1H', 8.26, 8.26), ('m', ['8.5Hz', '7.2Hz', '1.3Hz'], '1H', 7.88, 7.88), ('td', ['7.7Hz', '1.1Hz'], '1H', 7.81, 7.81), ('dd', ['7.7Hz', '1.4Hz'], '1H', 7.76, 7.76), ('td', ['7.5Hz', '1.4Hz'], '1H', 7.62, 7.62), ('td', ['7.5Hz', '1.3Hz'], '1H', 7.5, 7.5), (... | 20 | 13 | 20 |
10.1002_adsc.202300865 | C(c1ccccc1-c1ccc(C[n+]2c(C)sc3ccccc23)cc1)(OC)=O | 4 | 4 | [0.15105939 0.54296879 0.34989441 0.67265628] | [0.37419647 0.53906254 0.84946742 0.68281254] | 13C NMR | 126 MHz | DMSO-d6 | 179.0, 168.7, 141.5, 141.2, 141.0, 132.3, 132.1, 131.1, 131.0, 130.0, 129.9, 129.8, 129.4, 128.7, 128.2, 127.5, 125.4, 117.6, 52.4, 52.2, 17.9 | null | [(179.0, None, None), (168.7, None, None), (141.5, None, None), (141.2, None, None), (141.0, None, None), (132.3, None, None), (132.1, None, None), (131.1, None, None), (131.0, None, None), (130.0, None, None), (129.9, None, None), (129.8, None, None), (129.4, None, None), (128.7, None, None), (128.2, None, None), (127... | 23 | 21 | 21 |
10.1002_adsc.202300865 | Cc1sc2ccccc2[n+]1CCc1ccccc1.[Br-] | 4 | 4 | [0.15105939 0.79921876 0.2717412 0.91015632] | [0.28941541 0.79687507 0.85167668 0.89687501] | 1H NMR | 500 MHz | DMSO-d6 | 8.51 (dd, J = 8.2, 1.3 Hz, 1H), 8.35 (d, J = 8.4 Hz, 1H), 7.86 (ddd, J = 8.5, 7.2, 1.4 Hz, 1H), 7.82-7.77 (m, 1H), 7.27 (td, J = 7.4, 5.1 Hz, 3H), 7.20 (dd, J = 7.6, 1.9 Hz, 2H), 5.02 (t, J = 7.3 Hz, 2H), 3.23 (t, J = 7.2 Hz, 2H), 2.95 (s, 3H) | null | [('dd', ['8.2Hz', '1.3Hz'], '1H', 8.51, 8.51), ('d', ['8.4Hz'], '1H', 8.35, 8.35), ('ddd', ['8.5Hz', '7.2Hz', '1.4Hz'], '1H', 7.86, 7.86), ('m', [], '1H', 7.82, 7.77), ('td', ['7.4Hz', '5.1Hz'], '3H', 7.27, 7.27), ('dd', ['7.6Hz', '1.9Hz'], '2H', 7.2, 7.2), ('t', ['7.3Hz'], '2H', 5.02, 5.02), ('t', ['7.2Hz'], '2H', 3.2... | 16 | 10 | 16 |
10.1002_adsc.202300865 | Cc1sc2ccccc2[n+]1CCc1ccccc1.[Br-] | 4 | 4 | [0.15105939 0.79921876 0.2717412 0.91015632] | [0.28941541 0.79687507 0.85167668 0.89687501] | 13C NMR | 126 MHz | DMSO-d6 | 177.9, 141.1, 137.1, 129.8, 129.6, 129.4, 129.1, 128.6, 127.7, 125.2, 117.5, 51.0, 33.9, 17.2 | null | [(177.9, None, None), (141.1, None, None), (137.1, None, None), (129.8, None, None), (129.6, None, None), (129.4, None, None), (129.1, None, None), (128.6, None, None), (127.7, None, None), (125.2, None, None), (117.5, None, None), (51.0, None, None), (33.9, None, None), (17.2, None, None)] | 16 | 14 | 14 |
10.1002_adsc.202300865 | CC1=[N+](CC2C=C3C(C=CC=C3)=CC=2)C2C(=CC=CC=2)S1.[Br-] | 5 | 5 | [0.15078323 0.17519533 0.29328166 0.27558594] | [0.30929893 0.17617189 0.84836274 0.27656251] | 1H NMR | 500 MHz | DMSO-d6 | 8.55 (dd, J = 7.5, 1.8 Hz, 1H), 8.25 (dd, J = 7.7, 1.7 Hz, 1H), 7.97 (d, J = 8.6 Hz, 1H), 7.95-7.92 (m, 1H), 7.89-7.87 (m, 1H), 7.86-7.84 (m, 1H), 7.81 (m, J = 7.3, 1.4 Hz, 2H), 7.54 (m, J = 5.8, 4.7, 3.4 Hz, 2H), 7.50 (dd, J = 8.5, 1.8 Hz, 1H), 6.28 (s, 2H), 3.34 (s, 3H) | null | [('dd', ['7.5Hz', '1.8Hz'], '1H', 8.55, 8.55), ('dd', ['7.7Hz', '1.7Hz'], '1H', 8.25, 8.25), ('d', ['8.6Hz'], '1H', 7.97, 7.97), ('m', [], '1H', 7.95, 7.92), ('m', [], '1H', 7.89, 7.87), ('m', [], '1H', 7.86, 7.84), ('m', ['7.3Hz', '1.4Hz'], '2H', 7.81, 7.81), ('m', ['5.8Hz', '4.7Hz', '3.4Hz'], '2H', 7.54, 7.54), ('dd'... | 16 | 13 | 16 |
10.1002_adsc.202300865 | CC1=[N+](CC2C=C3C(C=CC=C3)=CC=2)C2C(=CC=CC=2)S1.[Br-] | 5 | 5 | [0.15078323 0.17519533 0.29328166 0.27558594] | [0.30929893 0.17617189 0.84836274 0.27656251] | 13C NMR | 126 MHz | DMSO-d6 | 179.1, 141.5, 133.2, 133.0, 130.9, 130.0, 129.8, 129.4, 128.7, 128.3, 128.1, 127.2, 127.2, 126.3, 125.4, 125.2, 117.6, 52.6, 18.0 | null | [(179.1, None, None), (141.5, None, None), (133.2, None, None), (133.0, None, None), (130.9, None, None), (130.0, None, None), (129.8, None, None), (129.4, None, None), (128.7, None, None), (128.3, None, None), (128.1, None, None), (127.2, None, None), (127.2, None, None), (126.3, None, None), (125.4, None, None), (125... | 19 | 19 | 19 |
10.1002_adsc.202300865 | Cc1sc2ccccc2[n+]1C | 5 | 5 | [0.1516117 0.39570313 0.25682858 0.4449219 ] | [0.14691699 0.38984376 0.84946742 0.49140629] | 1H NMR | 500 MHz | DMSO-d6 | 8.47 (dd, J = 8.2, 1.1 Hz, 1H), 8.30 (d, J = 8.4 Hz, 1H), 7.90 (m, J = 8.5, 7.2, 1.3 Hz, 1H), 7.83-7.78 (m, 1H), 4.22 (s, 3H), 3.19 (s, 3H) | null | [('dd', ['8.2Hz', '1.1Hz'], '1H', 8.47, 8.47), ('d', ['8.4Hz'], '1H', 8.3, 8.3), ('m', ['8.5Hz', '7.2Hz', '1.3Hz'], '1H', 7.9, 7.9), ('m', [], '1H', 7.83, 7.78), ('s', [], '3H', 4.22, 4.22), ('s', [], '3H', 3.19, 3.19)] | 10 | 6 | 10 |
10.1002_adsc.202300865 | Cc1sc2ccccc2[n+]1C | 5 | 5 | [0.1516117 0.39570313 0.25682858 0.4449219 ] | [0.14691699 0.38984376 0.84946742 0.49140629] | 13C NMR | 126 MHz | DMSO-d6 | 177.7, 142.1, 129.7, 129.2, 128.5, 125.0, 117.3, 36.8, 17.8 | null | [(177.7, None, None), (142.1, None, None), (129.7, None, None), (129.2, None, None), (128.5, None, None), (125.0, None, None), (117.3, None, None), (36.8, None, None), (17.8, None, None)] | 9 | 9 | 9 |
10.1002_adsc.202300865 | Cc1sc2ccccc2[n+]1CC1CC1 | 5 | 5 | [0.15078323 0.69062504 0.2689796 0.76875004] | [0.29079621 0.68867192 0.85167668 0.79023442] | 1H NMR | 500 MHz | DMSO-d6 | 8.46 (d, J = 8.2 Hz, 1H), 8.40 (d, J = 8.5 Hz, 1H), 7.90 (t, J = 7.9 Hz, 1H), 7.82 (t, J = 7.7 Hz, 1H), 4.72 (d, J = 7.2 Hz, 2H), 3.25 (s, 3H), 1.43 (h, J = 6.6 Hz, 1H), 0.64-0.58 (m, 4H) | null | [('d', ['8.2Hz'], '1H', 8.46, 8.46), ('d', ['8.5Hz'], '1H', 8.4, 8.4), ('t', ['7.9Hz'], '1H', 7.9, 7.9), ('t', ['7.7Hz'], '1H', 7.82, 7.82), ('d', ['7.2Hz'], '2H', 4.72, 4.72), ('s', [], '3H', 3.25, 3.25), ('hept', ['6.6Hz'], '1H', 1.43, 1.43), ('m', [], '4H', 0.64, 0.58)] | 14 | 8 | 14 |
10.1002_adsc.202300865 | Cc1sc2ccccc2[n+]1CC1CC1 | 5 | 5 | [0.15078323 0.69062504 0.2689796 0.76875004] | [0.29079621 0.68867192 0.85167668 0.79023442] | 13C NMR | 126 MHz | DMSO-d6 | 177.6, 141.6, 129.9, 129.6, 128.6, 125.1, 117.6, 53.4, 17.6, 10.4, 4.6 | null | [(177.6, None, None), (141.6, None, None), (129.9, None, None), (129.6, None, None), (128.6, None, None), (125.1, None, None), (117.6, None, None), (53.4, None, None), (17.6, None, None), (10.4, None, None), (4.6, None, None)] | 12 | 11 | 11 |
10.1002_adsc.202300865 | [N+](c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccccc2)cc1)(=O)[O-].[Br-] | 6 | 6 | [0.55673805 0.30703126 0.74010815 0.38671879] | [0.1474693 0.40468751 0.85001971 0.75156256] | 1H NMR | 500 MHz | DMSO-d6 | 8.59-8.55 (m, 1H), 8.47 (s, 2H), 8.40 (d, J = 8.6 Hz, 2H), 8.33 (d, J = 8.6 Hz, 2H), 8.24 (d, J = 8.1 Hz, 1H), 7.90-7.82 (m, 2H), 7.40 (m, 4H), 7.36 (m, 1H), 6.37 (s, 2H) | null | [('m', [], '1H', 8.59, 8.55), ('s', [], '2H', 8.47, 8.47), ('d', ['8.6Hz'], '2H', 8.4, 8.4), ('d', ['8.6Hz'], '2H', 8.33, 8.33), ('d', ['8.1Hz'], '1H', 8.24, 8.24), ('m', [], '2H', 7.9, 7.82), ('m', [], '4H', 7.4, 7.4), ('m', [], '1H', 7.36, 7.36), ('s', [], '2H', 6.37, 6.37)] | 17 | 12 | 17 |
10.1002_adsc.202300865 | [N+](c1ccc(/C=C/c2sc3ccccc3[n+]2Cc2ccccc2)cc1)(=O)[O-].[Br-] | 6 | 6 | [0.55673805 0.30703126 0.74010815 0.38671879] | [0.1474693 0.40468751 0.85001971 0.75156256] | 13C NMR | 126 MHz | DMSO-d6 | 172.9, 149.3, 146.9, 141.8, 140.4, 134.3, 131.2, 130.5, 129.6, 129.5, 129.4, 129.1, 127.5, 125.4, 124.7, 118.1, 117.9, 52.5 | null | [(172.9, None, None), (149.3, None, None), (146.9, None, None), (141.8, None, None), (140.4, None, None), (134.3, None, None), (131.2, None, None), (130.5, None, None), (129.6, None, None), (129.5, None, None), (129.4, None, None), (129.1, None, None), (127.5, None, None), (125.4, None, None), (124.7, None, None), (118... | 22 | 18 | 18 |
10.1002_adsc.202300865 | CCOC(=O)C1(C(=O)OCC)N=C2C(=C1c1ccccc1)Sc1ccccc1N2Cc1ccccc1 | 25 | 25 | [0.15105939 0.56015627 0.34050499 0.69296881] | [0.35624609 0.55937503 0.84781045 0.59531252] | 1H NMR | 500 MHz | CDCl3 | 7.62-7.55 (m, 2H), 7.45 (dd, J = 8.5, 7.0 Hz, 2H), 7.37 (dt, J = 7.9, 1.4 Hz, 3H), 7.33 (t, J = 7.6 Hz, 2H), 7.27-7.24 (m, 1H), 7.13 (dd, J = 7.8, 1.5 Hz, 1H), 7.03 (m, 1H), 6.95-6.89 (m, 2H), 5.54 (s, 2H), 4.26-4.17 (m, 4H), 1.18 (t, J = 7.1 Hz, 6H) | null | [('m', [], '2H', 7.62, 7.55), ('dd', ['8.5Hz', '7.0Hz'], '2H', 7.45, 7.45), ('dt', ['7.9Hz', '1.4Hz'], '3H', 7.37, 7.37), ('t', ['7.6Hz'], '2H', 7.33, 7.33), ('m', [], '1H', 7.27, 7.24), ('dd', ['7.8Hz', '1.5Hz'], '1H', 7.13, 7.13), ('m', [], '1H', 7.03, 7.03), ('m', [], '2H', 6.95, 6.89), ('s', [], '2H', 5.54, 5.54), ... | 26 | 13 | 26 |
10.1002_adsc.202300865 | CCOC(=O)C1(C(=O)OCC)N=C2C(=C1c1ccccc1)Sc1ccccc1N2Cc1ccccc1 | 25 | 25 | [0.15105939 0.56015627 0.34050499 0.69296881] | [0.35624609 0.55937503 0.84781045 0.59531252] | 13C NMR | 126 MHz | CDCl3 | 166.7, 161.8, 143.7, 136.1, 135.5, 132.2, 128.7, 128.4, 128.3, 127.2, 127.0, 126.7, 126.5, 123.7, 122.2, 116.2, 115.3, 87.2, 62.2, 49.4, 13.9 | null | [(166.7, None, None), (161.8, None, None), (143.7, None, None), (136.1, None, None), (135.5, None, None), (132.2, None, None), (128.7, None, None), (128.4, None, None), (128.3, None, None), (127.2, None, None), (127.0, None, None), (126.7, None, None), (126.5, None, None), (123.7, None, None), (122.2, None, None), (116... | 29 | 22 | 21 |
10.1039_c8ob01558a | O=C1/C(=C/c2ccccc2)Oc2ccccc21 | 2 | 2 | [0.15768722 0.51562504 0.2689796 0.57031254] | [0.14470771 0.51406251 0.85167668 0.69375001] | 1H NMR | 400 MHz | CDCl3 | 7.93 (d, J = 7.3 Hz, 2H), 7.81 (d, J = 7.5 Hz, 1H), 7.66 (t, J = 7.8 Hz, 1H), 7.46 (t, J = 7.3 Hz, 2H), 7.40 (t, J = 7.1 Hz, 1H), 7.33 (d, J = 8.3 Hz, 1H), 7.22 (t, J = 7.5 Hz, 1H), 6.90 (s, 1H) | null | [('d', ['7.3Hz'], '2H', 7.93, 7.93), ('d', ['7.5Hz'], '1H', 7.81, 7.81), ('t', ['7.8Hz'], '1H', 7.66, 7.66), ('t', ['7.3Hz'], '2H', 7.46, 7.46), ('t', ['7.1Hz'], '1H', 7.4, 7.4), ('d', ['8.3Hz'], '1H', 7.33, 7.33), ('t', ['7.5Hz'], '1H', 7.22, 7.22), ('s', [], '1H', 6.9, 6.9)] | 10 | 8 | 10 |
10.1039_c8ob01558a | O=C1/C(=C/c2ccccc2)Oc2ccccc21 | 2 | 2 | [0.15768722 0.51562504 0.2689796 0.57031254] | [0.14470771 0.51406251 0.85167668 0.69375001] | 13C NMR | 101 MHz | CDCl3 | 184.78, 166.16, 146.89, 136.89, 132.30, 131.53, 129.89, 128.89, 124.67, 123.47, 121.64, 113.03, 112.94 | null | [(184.78, None, None), (166.16, None, None), (146.89, None, None), (136.89, None, None), (132.3, None, None), (131.53, None, None), (129.89, None, None), (128.89, None, None), (124.67, None, None), (123.47, None, None), (121.64, None, None), (113.03, None, None), (112.94, None, None)] | 15 | 13 | 13 |
10.1039_c8ob01558a | O=C1/C(=C/c2ccc(Br)cc2)Oc2ccccc21 | 2 | 2 | [0.15823954 0.73671876 0.27395048 0.80625006] | [0.14526003 0.73593756 0.84946742 0.88828131] | 1H NMR | 400 MHz | CDCl3 | 7.79 (dd, J = 12.4, 8.1 Hz, 3H), 7.69-7.65 (m, 1H), 7.58 (d, J = 8.5 Hz, 2H), 7.33 (d, J = 8.3 Hz, 1H), 7.23 (t, J = 7.5 Hz, 1H), 6.81 (s, 1H) | null | [('dd', ['12.4Hz', '8.1Hz'], '3H', 7.79, 7.79), ('m', [], '1H', 7.69, 7.65), ('d', ['8.5Hz'], '2H', 7.58, 7.58), ('d', ['8.3Hz'], '1H', 7.33, 7.33), ('t', ['7.5Hz'], '1H', 7.23, 7.23), ('s', [], '1H', 6.81, 6.81)] | 9 | 7 | 9 |
10.1039_c8ob01558a | O=C1/C(=C/c2ccc(Br)cc2)Oc2ccccc21 | 2 | 2 | [0.15823954 0.73671876 0.27395048 0.80625006] | [0.14526003 0.73593756 0.84946742 0.88828131] | 13C NMR | 101 MHz | CDCl3 | 184.59, 166.08, 147.08, 137.04, 132.77, 132.15, 131.21, 124.74, 124.30, 123.66, 121.50, 112.93, 111.54 | null | [(184.59, None, None), (166.08, None, None), (147.08, None, None), (137.04, None, None), (132.77, None, None), (132.15, None, None), (131.21, None, None), (124.74, None, None), (124.3, None, None), (123.66, None, None), (121.5, None, None), (112.93, None, None), (111.54, None, None)] | 15 | 13 | 13 |
10.1039_c8ob01558a | O(C)c1ccc(/C=C2\Oc3ccccc3C2=O)cc1 | 3 | 3 | [0.15989649 0.11738282 0.28803461 0.18847658] | [0.14691699 0.12148438 0.85167668 0.30156251] | 1H NMR | 400 MHz | CDCl3 | 7.91-7.87 (m, 2H), 7.81 (dd, J = 7.6, 0.8 Hz, 1H), 7.64 (ddd, J = 8.5, 7.3, 1.4 Hz, 1H), 7.32 (d, J = 8.3 Hz, 1H), 7.23-7.19 (m, 1H), 7.00-6.98 (m, 2H), 6.89 (s, 1H), 3.87 (s, 3H) | null | [('m', [], '2H', 7.91, 7.87), ('dd', ['7.6Hz', '0.8Hz'], '1H', 7.81, 7.81), ('ddd', ['8.5Hz', '7.3Hz', '1.4Hz'], '1H', 7.64, 7.64), ('d', ['8.3Hz'], '1H', 7.32, 7.32), ('m', [], '1H', 7.23, 7.19), ('m', [], '2H', 7.0, 6.98), ('s', [], '1H', 6.89, 6.89), ('s', [], '3H', 3.87, 3.87)] | 12 | 8 | 12 |
10.1039_c8ob01558a | O(C)c1ccc(/C=C2\Oc3ccccc3C2=O)cc1 | 3 | 3 | [0.15989649 0.11738282 0.28803461 0.18847658] | [0.14691699 0.12148438 0.85167668 0.30156251] | 13C NMR | 101 MHz | CDCl3 | 184.54, 165.84, 161.07, 145.88, 136.50, 133.43, 125.06, 124.55, 123.25, 121.95, 114.50, 113.39, 112.86, 55.38 | null | [(184.54, None, None), (165.84, None, None), (161.07, None, None), (145.88, None, None), (136.5, None, None), (133.43, None, None), (125.06, None, None), (124.55, None, None), (123.25, None, None), (121.95, None, None), (114.5, None, None), (113.39, None, None), (112.86, None, None), (55.38, None, None)] | 16 | 14 | 14 |
10.1039_c8ob01558a | O=C1/C(=C/c2cccc(Cl)c2)Oc2ccccc21 | 3 | 3 | [0.16044882 0.34453128 0.29466246 0.40039066] | [0.14802163 0.34296876 0.84946742 0.52343754] | 1H NMR | 400 MHz | CDCl3 | 7.91 (s, 1H), 7.78 (t, J = 12.5 Hz, 1H), 7.72-7.70 (m, 1H), 7.64 (t, J = 7.7 Hz, 1H), 7.38-7.32 (m, 3H), 7.22 (t, J = 7.4 Hz, 1H), 6.76 (s, 1H) | null | [('s', [], '1H', 7.91, 7.91), ('t', ['12.5Hz'], '1H', 7.78, 7.78), ('m', [], '1H', 7.72, 7.7), ('t', ['7.7Hz'], '1H', 7.64, 7.64), ('m', [], '3H', 7.38, 7.32), ('t', ['7.4Hz'], '1H', 7.22, 7.22), ('s', [], '1H', 6.76, 6.76)] | 9 | 9 | 9 |
10.1039_c8ob01558a | O=C1/C(=C/c2cccc(Cl)c2)Oc2ccccc21 | 3 | 3 | [0.16044882 0.34453128 0.29466246 0.40039066] | [0.14802163 0.34296876 0.84946742 0.52343754] | 13C NMR | 101 MHz | CDCl3 | 184.55, 166.16, 147.28, 137.13, 134.80, 134.02, 130.87, 130.02, 129.70, 129.56, 124.73, 123.70, 121.37, 113.00, 111.07 | null | [(184.55, None, None), (166.16, None, None), (147.28, None, None), (137.13, None, None), (134.8, None, None), (134.02, None, None), (130.87, None, None), (130.02, None, None), (129.7, None, None), (129.56, None, None), (124.73, None, None), (123.7, None, None), (121.37, None, None), (113.0, None, None), (111.07, None, ... | 15 | 15 | 15 |
10.1039_c8ob01558a | O(C)c1cccc(/C=C2\Oc3ccccc3C2=O)c1 | 3 | 3 | [0.16017266 0.57187502 0.30515654 0.62812504] | [0.14691699 0.56562504 0.84891508 0.74609382] | 1H NMR | 400 MHz | CDCl3 | 7.81 (d, J = 7.7 Hz, 1H), 7.66 (t, J = 7.8 Hz, 1H), 7.50 (d, J = 6.7 Hz, 2H), 7.40-7.32 (m, 2H), 7.23 (t, J = 7.5 Hz, 1H), 7.98-6.96 (m, 1H), 6.87 (s, 1H), 3.89 (s, 3H) | null | [('d', ['7.7Hz'], '1H', 7.81, 7.81), ('t', ['7.8Hz'], '1H', 7.66, 7.66), ('d', ['6.7Hz'], '2H', 7.5, 7.5), ('m', [], '2H', 7.4, 7.32), ('t', ['7.5Hz'], '1H', 7.23, 7.23), ('m', [], '1H', 7.98, 6.96), ('s', [], '1H', 6.87, 6.87), ('s', [], '3H', 3.89, 3.89)] | 12 | 10 | 12 |
10.1039_c8ob01558a | O(C)c1cccc(/C=C2\Oc3ccccc3C2=O)c1 | 3 | 3 | [0.16017266 0.57187502 0.30515654 0.62812504] | [0.14691699 0.56562504 0.84891508 0.74609382] | 13C NMR | 101 MHz | CDCl3 | 184.77, 166.15, 159.77, 146.97, 136.92, 133.50, 129.83, 124.68, 124.30, 123.50, 121.61, 116.51, 115.74, 112.95, 112.93, 55.34 | null | [(184.77, None, None), (166.15, None, None), (159.77, None, None), (146.97, None, None), (136.92, None, None), (133.5, None, None), (129.83, None, None), (124.68, None, None), (124.3, None, None), (123.5, None, None), (121.61, None, None), (116.51, None, None), (115.74, None, None), (112.95, None, None), (112.93, None,... | 16 | 16 | 16 |
10.1039_c8ob01558a | O=C1/C(=C/c2ccccc2Cl)Oc2ccccc21 | 3 | 3 | [0.15741106 0.78984378 0.27229351 0.84609376] | [0.28720615 0.78750001 0.84836274 0.85781251] | 1H NMR | 400 MHz | CDCl3 | 8.35 (dd, J = 7.8, 1.6 Hz, 1H), 7.81 (d, J = 7.6 Hz, 1H), 7.68-7.64 (m, 1H), 7.46 (dd, J = 7.9, 1.2 Hz, 1H), 7.38 (dd, J = 8.7, 7.6 Hz, 2H), 7.32-7.29 (m, 2H), 7.23 (t, J = 7.5 Hz, 1H) | null | [('dd', ['7.8Hz', '1.6Hz'], '1H', 8.35, 8.35), ('d', ['7.6Hz'], '1H', 7.81, 7.81), ('m', [], '1H', 7.68, 7.64), ('dd', ['7.9Hz', '1.2Hz'], '1H', 7.46, 7.46), ('dd', ['8.7Hz', '7.6Hz'], '2H', 7.38, 7.38), ('m', [], '2H', 7.32, 7.29), ('t', ['7.5Hz'], '1H', 7.23, 7.23)] | 9 | 9 | 9 |
10.1039_c8ob01558a | O=C1/C(=C/c2ccccc2Cl)Oc2ccccc21 | 3 | 3 | [0.15741106 0.78984378 0.27229351 0.84609376] | [0.28720615 0.78750001 0.84836274 0.85781251] | 13C NMR | 101 MHz | CDCl3 | 184.53, 166.17, 147.59, 137.06, 135.94, 132.23, 130.58, 130.39, 130.00, 127.04, 124.83, 123.69, 121.49, 112.91, 107.98 | null | [(184.53, None, None), (166.17, None, None), (147.59, None, None), (137.06, None, None), (135.94, None, None), (132.23, None, None), (130.58, None, None), (130.39, None, None), (130.0, None, None), (127.04, None, None), (124.83, None, None), (123.69, None, None), (121.49, None, None), (112.91, None, None), (107.98, Non... | 15 | 15 | 15 |
10.1039_c8ob01558a | Cc1ccccc1C=C1Oc2ccccc2C1=O | 4 | 4 | [0.15989649 0.17890626 0.28140679 0.23515626] | [0.14415539 0.17636719 0.85388599 0.32988284] | 1H NMR | 400 MHz | CDCl3 | 8.27-8.25 (m, 1H), 7.82 (d, J = 7.5 Hz, 1H), 7.67-7.63 (m, 1H), 7.34-7.20 (m, 5H), 7.14 (s, 1H), 2.52 (s, 3H) | null | [('m', [], '1H', 8.27, 8.25), ('d', ['7.5Hz'], '1H', 7.82, 7.82), ('m', [], '1H', 7.67, 7.63), ('m', [], '5H', 7.34, 7.2), ('s', [], '1H', 7.14, 7.14), ('s', [], '3H', 2.52, 2.52)] | 12 | 10 | 12 |
10.1039_c8ob01558a | Cc1ccccc1C=C1Oc2ccccc2C1=O | 4 | 4 | [0.15989649 0.17890626 0.28140679 0.23515626] | [0.14415539 0.17636719 0.85388599 0.32988284] | 13C NMR | 101 MHz | CDCl3 | 184.76, 166.22, 146.99, 139.20, 136.84, 131.17, 130.81, 130.68, 129.83, 126.39, 124.70, 123.41, 121.73, 112.96, 109.87, 20.22 | null | [(184.76, None, None), (166.22, None, None), (146.99, None, None), (139.2, None, None), (136.84, None, None), (131.17, None, None), (130.81, None, None), (130.68, None, None), (129.83, None, None), (126.39, None, None), (124.7, None, None), (123.41, None, None), (121.73, None, None), (112.96, None, None), (109.87, None... | 16 | 16 | 16 |
10.1039_c8ob01558a | O=C1/C(=C/c2cccc3ccccc23)Oc2ccccc21 | 4 | 4 | [0.16017266 0.37558596 0.29438629 0.43359379] | [0.14636467 0.37128907 0.85112439 0.55234377] | 1H NMR | 400 MHz | CDCl3 | 8.47 (d, J = 7.3 Hz, 1H), 8.32 (d, J = 8.5 Hz, 1H), 7.92-7.84 (m, 3H), 7.72 (s, 1H), 7.61 (qdd, J = 14.9, 11.2, 4.1 Hz, 4H), 7.34 (d, J = 8.3 Hz, 1H), 7.24 (dd, J = 11.9, 4.1 Hz, 1H) | null | [('d', ['7.3Hz'], '1H', 8.47, 8.47), ('d', ['8.5Hz'], '1H', 8.32, 8.32), ('m', [], '3H', 7.92, 7.84), ('s', [], '1H', 7.72, 7.72), ('qdd', ['14.9Hz', '11.2Hz', '4.1Hz'], '4H', 7.61, 7.61), ('d', ['8.3Hz'], '1H', 7.34, 7.34), ('dd', ['11.9Hz', '4.1Hz'], '1H', 7.24, 7.24)] | 12 | 12 | 12 |
10.1039_c8ob01558a | O=C1/C(=C/c2cccc3ccccc23)Oc2ccccc21 | 4 | 4 | [0.16017266 0.37558596 0.29438629 0.43359379] | [0.14636467 0.37128907 0.85112439 0.55234377] | 13C NMR | 101 MHz | CDCl3 | 184.61, 166.27, 147.71, 136.87, 133.73, 132.32, 130.57, 130.26, 128.96, 128.24, 127.08, 126.19, 125.58, 124.77, 123.52, 123.36, 121.80, 112.99, 108.57 | null | [(184.61, None, None), (166.27, None, None), (147.71, None, None), (136.87, None, None), (133.73, None, None), (132.32, None, None), (130.57, None, None), (130.26, None, None), (128.96, None, None), (128.24, None, None), (127.08, None, None), (126.19, None, None), (125.58, None, None), (124.77, None, None), (123.52, No... | 19 | 19 | 19 |
10.1039_c8ob01558a | O=C1/C(=C/c2ccc3ccccc3c2)Oc2ccccc21 | 4 | 4 | [0.14967859 0.59687504 0.28306376 0.6640625 ] | [0.14691699 0.59375004 0.85388599 0.80234381] | 1H NMR | 400 MHz | CDCl3 | 8.30 (s, 1H), 8.06 (dd, J = 8.6, 1.4 Hz, 1H), 7.85 (ddd, J = 14.1, 9.3, 3.4 Hz, 4H), 7.67-7.63 (m, 1H), 7.54-7.49 (m, 2H), 7.36 (d, J = 8.3 Hz, 1H), 7.21 (t, J = 7.4 Hz, 1H), 7.03 (s, 1H) | null | [('s', [], '1H', 8.3, 8.3), ('dd', ['8.6Hz', '1.4Hz'], '1H', 8.06, 8.06), ('ddd', ['14.1Hz', '9.3Hz', '3.4Hz'], '4H', 7.85, 7.85), ('m', [], '1H', 7.67, 7.63), ('m', [], '2H', 7.54, 7.49), ('d', ['8.3Hz'], '1H', 7.36, 7.36), ('t', ['7.4Hz'], '1H', 7.21, 7.21), ('s', [], '1H', 7.03, 7.03)] | 12 | 12 | 12 |
10.1039_c8ob01558a | O=C1/C(=C/c2ccc3ccccc3c2)Oc2ccccc21 | 4 | 4 | [0.14967859 0.59687504 0.28306376 0.6640625 ] | [0.14691699 0.59375004 0.85388599 0.80234381] | 13C NMR | 101 MHz | CDCl3 | 184.63, 166.10, 147.06, 136.80, 133.72, 133.32, 132.33, 129.92, 128.73, 128.54, 127.72, 127.66, 127.47, 126.59, 124.66, 123.46, 121.70, 113.21, 112.97 | null | [(184.63, None, None), (166.1, None, None), (147.06, None, None), (136.8, None, None), (133.72, None, None), (133.32, None, None), (132.33, None, None), (129.92, None, None), (128.73, None, None), (128.54, None, None), (127.72, None, None), (127.66, None, None), (127.47, None, None), (126.59, None, None), (124.66, None... | 19 | 19 | 19 |
10.1039_c8ob01558a | O=C1/C(=C/c2cccs2)Oc2ccccc21 | 5 | 5 | [0.16044882 0.23476564 0.26649417 0.28789064] | [0.28168296 0.23281251 0.84725811 0.30078127] | 1H NMR | 400 MHz | CDCl3 | 7.79 (ddd, J = 7.6, 1.3, 0.5 Hz, 1H), 7.64 (ddd, J = 8.6, 7.3, 1.4 Hz, 1H), 7.61-7.60 (m, 1H), 7.55-7.54 (m, 1H), 7.33 (d, J = 8.3 Hz, 1H), 7.23-7.19 (m, 1H), 7.17 (s, 1H), 7.14 (dd, J = 5.1, 3.7 Hz, 1H) | null | [('ddd', ['7.6Hz', '1.3Hz', '0.5Hz'], '1H', 7.79, 7.79), ('ddd', ['8.6Hz', '7.3Hz', '1.4Hz'], '1H', 7.64, 7.64), ('m', [], '1H', 7.61, 7.6), ('m', [], '1H', 7.55, 7.54), ('d', ['8.3Hz'], '1H', 7.33, 7.33), ('m', [], '1H', 7.23, 7.19), ('s', [], '1H', 7.17, 7.17), ('dd', ['5.1Hz', '3.7Hz'], '1H', 7.14, 7.14)] | 8 | 8 | 8 |
10.1039_c8ob01558a | O=C1/C(=C/c2cccs2)Oc2ccccc21 | 5 | 5 | [0.16044882 0.23476564 0.26649417 0.28789064] | [0.28168296 0.23281251 0.84725811 0.30078127] | 13C NMR | 101 MHz | CDCl3 | 183.84, 165.62, 145.32, 136.64, 135.55, 133.08, 131.71, 128.05, 124.53, 123.47, 122.24, 113.00, 107.00 | null | [(183.84, None, None), (165.62, None, None), (145.32, None, None), (136.64, None, None), (135.55, None, None), (133.08, None, None), (131.71, None, None), (128.05, None, None), (124.53, None, None), (123.47, None, None), (122.24, None, None), (113.0, None, None), (107.0, None, None)] | 13 | 13 | 13 |
10.1039_c8ob01558a | O=C1/C(=C/c2ccco2)Oc2ccccc21 | 5 | 5 | [0.16017266 0.46289066 0.26649417 0.51601564] | [0.14581235 0.45468752 0.84836274 0.60781255] | 1H NMR | 400 MHz | CDCl3 | 7.79 (d, J = 7.4 Hz, 1H), 7.66-7.62 (m, 2H), 7.31 (d, J = 8.3 Hz, 1H), 7.21 (t, J = 7.4 Hz, 1H), 7.13 (d, J = 3.3 Hz, 1H), 6.89 (s, 1H), 6.60 (d, J = 1.4 Hz, 1H) | null | [('d', ['7.4Hz'], '1H', 7.79, 7.79), ('m', [], '2H', 7.66, 7.62), ('d', ['8.3Hz'], '1H', 7.31, 7.31), ('t', ['7.4Hz'], '1H', 7.21, 7.21), ('d', ['3.3Hz'], '1H', 7.13, 7.13), ('s', [], '1H', 6.89, 6.89), ('d', ['1.4Hz'], '1H', 6.6, 6.6)] | 8 | 8 | 8 |
10.1039_c8ob01558a | O=C1/C(=C/c2ccco2)Oc2ccccc21 | 5 | 5 | [0.16017266 0.46289066 0.26649417 0.51601564] | [0.14581235 0.45468752 0.84836274 0.60781255] | 13C NMR | 101 MHz | CDCl3 | 183.95, 165.72, 148.79, 145.38, 145.00, 136.65, 124.51, 123.47, 122.02, 117.24, 113.13, 112.89, 101.57 | null | [(183.95, None, None), (165.72, None, None), (148.79, None, None), (145.38, None, None), (145.0, None, None), (136.65, None, None), (124.51, None, None), (123.47, None, None), (122.02, None, None), (117.24, None, None), (113.13, None, None), (112.89, None, None), (101.57, None, None)] | 13 | 13 | 13 |
10.1039_c8ob01558a | O=C1/C(=C/c2c[nH]c3ccccc23)Oc2ccccc21 | 5 | 5 | [0.1502309 0.64921878 0.28113062 0.71484382] | [0.14581235 0.64921878 0.84946742 0.85859379] | 1H NMR | 400 MHz | DMSO-d6 | 12.11 (br, 1H), 8.26 (d, J = 2.6 Hz, 1H), 8.06 (d, J = 7.6 Hz, 1H), 7.75 (t, J = 7.9 Hz, 2H), 7.56 (d, J = 8.1 Hz, 1H), 7.50 (d, J = 7.8 Hz, 1H), 7.36 (s, 1H), 7.23 (ddd, J = 25.2, 15.5, 7.3 Hz, 3H) | null | [('br', [], '1H', 12.11, 12.11), ('d', ['2.6Hz'], '1H', 8.26, 8.26), ('d', ['7.6Hz'], '1H', 8.06, 8.06), ('t', ['7.9Hz'], '2H', 7.75, 7.75), ('d', ['8.1Hz'], '1H', 7.56, 7.56), ('d', ['7.8Hz'], '1H', 7.5, 7.5), ('s', [], '1H', 7.36, 7.36), ('ddd', ['25.2Hz', '15.5Hz', '7.3Hz'], '3H', 7.23, 7.23)] | 11 | 11 | 11 |
10.1039_c8ob01558a | O=C1/C(=C/c2c[nH]c3ccccc23)Oc2ccccc21 | 5 | 5 | [0.1502309 0.64921878 0.28113062 0.71484382] | [0.14581235 0.64921878 0.84946742 0.85859379] | 13C NMR | 101 MHz | DMSO-d6 | 182.15, 164.58, 144.58, 136.83, 136.82, 132.68, 127.12, 124.26, 123.80, 123.28, 122.70, 121.45, 119.51, 113.55, 112.81, 108.92, 107.96 | null | [(182.15, None, None), (164.58, None, None), (144.58, None, None), (136.83, None, None), (136.82, None, None), (132.68, None, None), (127.12, None, None), (124.26, None, None), (123.8, None, None), (123.28, None, None), (122.7, None, None), (121.45, None, None), (119.51, None, None), (113.55, None, None), (112.81, None... | 17 | 17 | 17 |
10.1039_c8ob01558a | O=C1/C(=C/c2cccnc2)Oc2ccccc21 | 6 | 5 | [0.15630642 0.10058595 0.26980809 0.15683594] | [0.14926434 0.86875006 0.65173704 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 9.05 (s, 1H), 8.61 (d, J = 4.1 Hz, 1H), 8.29 (d, J = 7.9 Hz, 1H), 7.82 (d, J = 7.6 Hz, 1H), 7.69 (t, J = 7.7 Hz, 1H), 7.42-7.39 (m, 1H), 7.34 (d, J = 8.2 Hz, 1H), 7.26 (t, J = 7.4 Hz, 1H), 6.85 (s, 1H) | null | [('s', [], '1H', 9.05, 9.05), ('d', ['4.1Hz'], '1H', 8.61, 8.61), ('d', ['7.9Hz'], '1H', 8.29, 8.29), ('d', ['7.6Hz'], '1H', 7.82, 7.82), ('t', ['7.7Hz'], '1H', 7.69, 7.69), ('m', [], '1H', 7.42, 7.39), ('d', ['8.2Hz'], '1H', 7.34, 7.34), ('t', ['7.4Hz'], '1H', 7.26, 7.26), ('s', [], '1H', 6.85, 6.85)] | 9 | 9 | 9 |
10.1039_c8ob01558a | O=C1/C(=C/c2cccnc2)Oc2ccccc21 | 6 | 5 | [0.15630642 0.10058595 0.26980809 0.15683594] | [0.14926434 0.86875006 0.65173704 0.88750003] | 13C NMR | 101 MHz | CDCl3 | 184.31, 166.15, 152.21, 150.06, 148.00, 137.65, 137.28, 128.55, 124.83, 123.83, 123.73, 121.31, 112.96, 108.83 | null | [(184.31, None, None), (166.15, None, None), (152.21, None, None), (150.06, None, None), (148.0, None, None), (137.65, None, None), (137.28, None, None), (128.55, None, None), (124.83, None, None), (123.83, None, None), (123.73, None, None), (121.31, None, None), (112.96, None, None), (108.83, None, None)] | 14 | 14 | 14 |
10.1039_c8ob01558a | O=C1/C(=C/c2ccccc2)Oc2cc3c(cc21)OCO3 | 6 | 6 | [0.15603027 0.31914065 0.2874823 0.37578128] | [0.14526003 0.31562501 0.84946742 0.49726567] | 1H NMR | 400 MHz | CDCl3 | 7.86 (d, J = 7.3 Hz, 2H), 7.41 (dt, J = 23.3, 7.2 Hz, 3H), 7.09 (s, 1H), 6.80 (s, 1H), 6.76 (s, 1H), 6.09 (s, 2H) | null | [('d', ['7.3Hz'], '2H', 7.86, 7.86), ('dt', ['23.3Hz', '7.2Hz'], '3H', 7.41, 7.41), ('s', [], '1H', 7.09, 7.09), ('s', [], '1H', 6.8, 6.8), ('s', [], '1H', 6.76, 6.76), ('s', [], '2H', 6.09, 6.09)] | 10 | 7 | 10 |
10.1039_c8ob01558a | O=C1/C(=C/c2ccccc2)Oc2cc3c(cc21)OCO3 | 6 | 6 | [0.15603027 0.31914065 0.2874823 0.37578128] | [0.14526003 0.31562501 0.84946742 0.49726567] | 13C NMR | 101 MHz | CDCl3 | 183.13, 164.65, 155.84, 148.00, 145.05, 132.28, 131.40, 129.75, 128.87, 114.75, 112.35, 102.72, 101.81, 94.41 | null | [(183.13, None, None), (164.65, None, None), (155.84, None, None), (148.0, None, None), (145.05, None, None), (132.28, None, None), (131.4, None, None), (129.75, None, None), (128.87, None, None), (114.75, None, None), (112.35, None, None), (102.72, None, None), (101.81, None, None), (94.41, None, None)] | 16 | 14 | 14 |
10.1039_c8ob01558a | O(C)c1ccc2c(c1)O/C(=C\c1ccccc1)C2=O | 6 | 6 | [0.15133554 0.53906254 0.29328166 0.59609376] | [0.14526003 0.53789065 0.84836274 0.71835943] | 1H NMR | 400 MHz | CDCl3 | 7.90-7.88 (m, 2H), 7.69 (t, J = 5.9 Hz, 1H), 7.45 (dd, J = 10.1, 4.6 Hz, 2H), 7.40-7.36 (m, 1H), 6.81 (s, 1H), 6.76 (dt, J = 8.4, 2.0 Hz, 2H), 3.92 (s, 3H) | null | [('m', [], '2H', 7.9, 7.88), ('t', ['5.9Hz'], '1H', 7.69, 7.69), ('dd', ['10.1Hz', '4.6Hz'], '2H', 7.45, 7.45), ('m', [], '1H', 7.4, 7.36), ('s', [], '1H', 6.81, 6.81), ('dt', ['8.4Hz', '2.0Hz'], '2H', 6.76, 6.76), ('s', [], '3H', 3.92, 3.92)] | 12 | 8 | 12 |
10.1039_c8ob01558a | O(C)c1ccc2c(c1)O/C(=C\c1ccccc1)C2=O | 6 | 6 | [0.15133554 0.53906254 0.29328166 0.59609376] | [0.14526003 0.53789065 0.84836274 0.71835943] | 13C NMR | 101 MHz | CDCl3 | 183.02, 168.58, 167.45, 147.83, 132.43, 131.30, 129.59, 128.83, 125.83, 114.84, 112.18, 111.85, 96.65, 56.02 | null | [(183.02, None, None), (168.58, None, None), (167.45, None, None), (147.83, None, None), (132.43, None, None), (131.3, None, None), (129.59, None, None), (128.83, None, None), (125.83, None, None), (114.84, None, None), (112.18, None, None), (111.85, None, None), (96.65, None, None), (56.02, None, None)] | 16 | 14 | 14 |
10.1039_c8ob01558a | O=C1/C(=C/c2ccccc2)Oc2cc(Br)ccc21 | 6 | 6 | [0.15133554 0.76328131 0.28278759 0.82109378] | [0.14249844 0.75937506 0.84836274 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 7.88 (d, J = 7.1 Hz, 2H), 7.65 (d, J = 8.1 Hz, 1H), 7.54 (s, 1H), 7.43 (dq, J = 14.3, 7.0 Hz, 3H), 7.35 (d, J = 8.1 Hz, 1H), 6.90 (s, 1H) | null | [('d', ['7.1Hz'], '2H', 7.88, 7.88), ('d', ['8.1Hz'], '1H', 7.65, 7.65), ('s', [], '1H', 7.54, 7.54), ('dq', ['14.3Hz', '7.0Hz'], '3H', 7.43, 7.43), ('d', ['8.1Hz'], '1H', 7.35, 7.35), ('s', [], '1H', 6.9, 6.9)] | 9 | 7 | 9 |
10.1039_c8ob01558a | O=C1/C(=C/c2ccccc2)Oc2cc(Br)ccc21 | 6 | 6 | [0.15133554 0.76328131 0.28278759 0.82109378] | [0.14249844 0.75937506 0.84836274 0.91406257] | 13C NMR | 101 MHz | CDCl3 | 183.48, 166.08, 146.76, 131.93, 131.64, 131.34, 130.23, 128.97, 127.20, 125.51, 120.65, 116.62, 113.99 | null | [(183.48, None, None), (166.08, None, None), (146.76, None, None), (131.93, None, None), (131.64, None, None), (131.34, None, None), (130.23, None, None), (128.97, None, None), (127.2, None, None), (125.51, None, None), (120.65, None, None), (116.62, None, None), (113.99, None, None)] | 15 | 13 | 13 |
10.1039_c8ob01558a | Cc1cccc2c1C(=O)/C(=C/c1ccccc1)O2 | 7 | 7 | [0.15603027 0.12578126 0.26345641 0.18476563] | [0.14857395 0.12167969 0.84781045 0.30234377] | 1H NMR | 400 MHz | CDCl3 | 7.90 (d, J = 7.3 Hz, 2H), 7.45 (dq, J = 14.8, 7.5 Hz, 3H), 7.38 (t, J = 7.3 Hz, 1H), 7.11 (d, J = 8.2 Hz, 1H), 6.94 (d, J = 7.5 Hz, 1H), 6.81 (s, 1H), 2.68 (s, 3H) | null | [('d', ['7.3Hz'], '2H', 7.9, 7.9), ('dq', ['14.8Hz', '7.5Hz'], '3H', 7.45, 7.45), ('t', ['7.3Hz'], '1H', 7.38, 7.38), ('d', ['8.2Hz'], '1H', 7.11, 7.11), ('d', ['7.5Hz'], '1H', 6.94, 6.94), ('s', [], '1H', 6.81, 6.81), ('s', [], '3H', 2.68, 2.68)] | 12 | 8 | 12 |
10.1039_c8ob01558a | Cc1cccc2c1C(=O)/C(=C/c1ccccc1)O2 | 7 | 7 | [0.15603027 0.12578126 0.26345641 0.18476563] | [0.14857395 0.12167969 0.84781045 0.30234377] | 13C NMR | 101 MHz | CDCl3 | 185.54, 166.43, 146.99, 140.15, 136.25, 132.49, 131.36, 129.59, 128.82, 124.86, 119.71, 111.90, 109.89, 17.79 | null | [(185.54, None, None), (166.43, None, None), (146.99, None, None), (140.15, None, None), (136.25, None, None), (132.49, None, None), (131.36, None, None), (129.59, None, None), (128.82, None, None), (124.86, None, None), (119.71, None, None), (111.9, None, None), (109.89, None, None), (17.79, None, None)] | 16 | 14 | 14 |
10.1039_c8ob01558a | C([2H])([2H])(C#N)C(=O)OCC | 8 | 8 | [0.55784273 0.78750001 0.64621384 0.81250007] | [0.14802163 0.84218751 0.84836274 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 4.20 (q, J = 7.2 Hz, 2H), 1.24 (t, J = 7.1 Hz, 3H) | null | [('q', ['7.2Hz'], '2H', 4.2, 4.2), ('t', ['7.1Hz'], '3H', 1.24, 1.24)] | 7 | 3 | 5 |
10.1039_c8ob01558a | C([2H])([2H])(C#N)C(=O)OCC | 8 | 8 | [0.55784273 0.78750001 0.64621384 0.81250007] | [0.14802163 0.84218751 0.84836274 0.91406257] | 13C NMR | 101 MHz | CDCl3 | 163.98, 160.86, 62.65, 43.25, 13.90 | null | [(163.98, None, None), (160.86, None, None), (62.65, None, None), (43.25, None, None), (13.9, None, None)] | 5 | 5 | 5 |
10.1039_c8ob01558a | c1(-c2c(C(=O)c3ccccc3O)c[nH]c2C(=O)OC)ccccc1 | 9 | 9 | [0.1557541 0.84062503 0.28996775 0.89375004] | [0.30543268 0.83046876 0.84891508 0.90078126] | 1H NMR | 400 MHz | CDCl3 | 11.89 (s, 1H), 9.70 (br, 1H), 7.64 (dd, J = 8.0, 1.5 Hz, 1H), 7.42-7.38 (m, 1H), 7.35-7.26 (m, 6H), 6.95 (d, J = 8.4 Hz, 1H), 6.78-6.74 (m, 1H), 3.75 (s, 3H) | null | [('s', [], '1H', 11.89, 11.89), ('br', [], '1H', 9.7, 9.7), ('dd', ['8.0Hz', '1.5Hz'], '1H', 7.64, 7.64), ('m', [], '1H', 7.42, 7.38), ('m', [], '6H', 7.35, 7.26), ('d', ['8.4Hz'], '1H', 6.95, 6.95), ('m', [], '1H', 6.78, 6.74), ('s', [], '3H', 3.75, 3.75)] | 15 | 11 | 15 |
10.1039_c8ob01558a | c1(-c2c(C(=O)c3ccccc3O)c[nH]c2C(=O)OC)ccccc1 | 9 | 9 | [0.1557541 0.84062503 0.28996775 0.89375004] | [0.30543268 0.83046876 0.84891508 0.90078126] | 13C NMR | 101 MHz | CDCl3 | 195.54, 162.52, 161.23, 135.78, 132.80, 132.69, 132.08, 130.20, 127.57, 127.49, 126.28, 124.46, 120.41, 118.49, 117.98, 51.76 | null | [(195.54, None, None), (162.52, None, None), (161.23, None, None), (135.78, None, None), (132.8, None, None), (132.69, None, None), (132.08, None, None), (130.2, None, None), (127.57, None, None), (127.49, None, None), (126.28, None, None), (124.46, None, None), (120.41, None, None), (118.49, None, None), (117.98, None... | 19 | 17 | 16 |
10.1039_c8ob01558a | c1(S(=O)(=O)c2ccc(C)cc2)[nH]cc(C(=O)c2ccccc2O)c1-c1ccccc1 | 10 | 10 | [0.16044882 0.26328127 0.27091271 0.31718753] | [0.14415539 0.26015626 0.84836274 0.49531254] | 1H NMR | 400 MHz | CDCl3 | 11.77 (s, 1H), 10.21 (br, 1H), 7.59 (d, J = 8.0 Hz, 1H), 7.39-7.35 (m, 2H), 7.27 (dt, J = 12.9, 6.7 Hz, 5H), 7.20 (d, J = 7.8 Hz, 2H), 7.08 (d, J = 8.0 Hz, 2H), 6.91 (d, J = 8.4 Hz, 1H), 6.72 (t, J = 7.6 Hz, 1H), 2.34 (s, 3H) | null | [('s', [], '1H', 11.77, 11.77), ('br', [], '1H', 10.21, 10.21), ('d', ['8.0Hz'], '1H', 7.59, 7.59), ('m', [], '2H', 7.39, 7.35), ('dt', ['12.9Hz', '6.7Hz'], '5H', 7.27, 7.27), ('d', ['7.8Hz'], '2H', 7.2, 7.2), ('d', ['8.0Hz'], '2H', 7.08, 7.08), ('d', ['8.4Hz'], '1H', 6.91, 6.91), ('t', ['7.6Hz'], '1H', 6.72, 6.72), ('... | 19 | 13 | 19 |
10.1039_c8ob01558a | c1(S(=O)(=O)c2ccc(C)cc2)[nH]cc(C(=O)c2ccccc2O)c1-c1ccccc1 | 10 | 10 | [0.16044882 0.26328127 0.27091271 0.31718753] | [0.14415539 0.26015626 0.84836274 0.49531254] | 13C NMR | 101 MHz | CDCl3 | 194.91, 162.47, 144.50, 137.72, 135.96, 132.70, 131.00, 130.48, 130.31, 129.46, 128.02, 127.76, 127.69, 127.21, 125.48, 124.82, 120.03, 118.56, 117.97, 21.54 | null | [(194.91, None, None), (162.47, None, None), (144.5, None, None), (137.72, None, None), (135.96, None, None), (132.7, None, None), (131.0, None, None), (130.48, None, None), (130.31, None, None), (129.46, None, None), (128.02, None, None), (127.76, None, None), (127.69, None, None), (127.21, None, None), (125.48, None,... | 24 | 20 | 20 |
10.1039_c8ob01558a | c1(C(=O)OC)[nH]cc(C(=O)c2ccccc2O)c1-c1ccc(Br)cc1 | 10 | 10 | [0.16044882 0.54609379 0.29521478 0.61796878] | [0.31233668 0.53828129 0.84725811 0.63515626] | 1H NMR | 400 MHz | CDCl3 | 11.81 (s, 1H), 9.62 (br, 1H), 7.64 (d, J = 7.6 Hz, 1H), 7.43 (d, J = 7.9 Hz, 3H), 7.33 (d, J = 2.5 Hz, 1H), 7.21 (d, J = 8.0 Hz, 2H), 6.97 (d, J = 8.3 Hz, 1H), 6.78 (t, J = 7.5 Hz, 1H), 3.76 (s, 3H) | null | [('s', [], '1H', 11.81, 11.81), ('br', [], '1H', 9.62, 9.62), ('d', ['7.6Hz'], '1H', 7.64, 7.64), ('d', ['7.9Hz'], '3H', 7.43, 7.43), ('d', ['2.5Hz'], '1H', 7.33, 7.33), ('d', ['8.0Hz'], '2H', 7.21, 7.21), ('d', ['8.3Hz'], '1H', 6.97, 6.97), ('t', ['7.5Hz'], '1H', 6.78, 6.78), ('s', [], '3H', 3.76, 3.76)] | 14 | 10 | 14 |
10.1039_c8ob01558a | c1(C(=O)OC)[nH]cc(C(=O)c2ccccc2O)c1-c1ccc(Br)cc1 | 10 | 10 | [0.16044882 0.54609379 0.29521478 0.61796878] | [0.31233668 0.53828129 0.84725811 0.63515626] | 13C NMR | 101 MHz | CDCl3 | 195.19, 162.56, 161.05, 135.97, 132.52, 131.86, 131.82, 130.83, 130.75, 126.55, 124.16, 121.79, 120.58, 120.36, 118.63, 118.15, 51.86 | null | [(195.19, None, None), (162.56, None, None), (161.05, None, None), (135.97, None, None), (132.52, None, None), (131.86, None, None), (131.82, None, None), (130.83, None, None), (130.75, None, None), (126.55, None, None), (124.16, None, None), (121.79, None, None), (120.58, None, None), (120.36, None, None), (118.63, No... | 19 | 17 | 17 |
10.1039_c8ob01558a | C(=O)(OC)c1[nH]cc(C(=O)c2ccccc2O)c1-c1ccc(OC)cc1 | 10 | 10 | [0.15879186 0.81328128 0.299081 0.88515626] | [0.31399364 0.81562504 0.84836274 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 11.93 (s, 1H), 9.68 (br, 1H), 7.64 (dd, J = 7.9, 1.3 Hz, 1H), 7.40 (t, J = 7.8 Hz, 1H), 7.29 (dd, J = 9.7, 6.0 Hz, 3H), 6.96 (d, J = 8.3 Hz, 1H), 6.84 (d, J = 8.6 Hz, 2H), 6.76 (t, J = 7.6 Hz, 1H), 3.79 (s, 3H), 3.76 (s, 3H) | null | [('s', [], '1H', 11.93, 11.93), ('br', [], '1H', 9.68, 9.68), ('dd', ['7.9Hz', '1.3Hz'], '1H', 7.64, 7.64), ('t', ['7.8Hz'], '1H', 7.4, 7.4), ('dd', ['9.7Hz', '6.0Hz'], '3H', 7.29, 7.29), ('d', ['8.3Hz'], '1H', 6.96, 6.96), ('d', ['8.6Hz'], '2H', 6.84, 6.84), ('t', ['7.6Hz'], '1H', 6.76, 6.76), ('s', [], '3H', 3.79, 3.... | 17 | 11 | 17 |
10.1039_c8ob01558a | C(=O)(OC)c1[nH]cc(C(=O)c2ccccc2O)c1-c1ccc(OC)cc1 | 10 | 10 | [0.15879186 0.81328128 0.299081 0.88515626] | [0.31399364 0.81562504 0.84836274 0.88593754] | 13C NMR | 101 MHz | CDCl3 | 195.79, 162.53, 161.30, 158.97, 135.78, 132.77, 132.00, 131.43, 126.54, 124.95, 124.22, 120.47, 120.23, 118.55, 117.97, 113.11, 55.13, 51.73 | null | [(195.79, None, None), (162.53, None, None), (161.3, None, None), (158.97, None, None), (135.78, None, None), (132.77, None, None), (132.0, None, None), (131.43, None, None), (126.54, None, None), (124.95, None, None), (124.22, None, None), (120.47, None, None), (120.23, None, None), (118.55, None, None), (117.97, None... | 20 | 18 | 18 |
10.1039_c8ob01558a | c1(C)ccccc1-c1c(C(=O)c2ccccc2O)c[nH]c1C(=O)OC | 12 | 12 | [0.15658258 0.23242189 0.29217701 0.29335939] | [0.30819428 0.23281251 0.84725811 0.30156251] | 1H NMR | 400 MHz | CDCl3 | 11.75 (s, 1H), 9.61 (br, 1H), 7.70 (d, J = 7.5 Hz, 1H), 7.40 (dd, J = 15.7, 8.0 Hz, 2H), 7.17 (d, J = 17.6 Hz, 4H), 6.94 (d, J = 8.1 Hz, 1H), 6.81 (t, J = 7.3 Hz, 1H), 3.68 (s, 3H), 2.13 (s, 3H) | null | [('s', [], '1H', 11.75, 11.75), ('br', [], '1H', 9.61, 9.61), ('d', ['7.5Hz'], '1H', 7.7, 7.7), ('dd', ['15.7Hz', '8.0Hz'], '2H', 7.4, 7.4), ('d', ['17.6Hz'], '4H', 7.17, 7.17), ('d', ['8.1Hz'], '1H', 6.94, 6.94), ('t', ['7.3Hz'], '1H', 6.81, 6.81), ('s', [], '3H', 3.68, 3.68), ('s', [], '3H', 2.13, 2.13)] | 17 | 13 | 17 |
10.1039_c8ob01558a | c1(C)ccccc1-c1c(C(=O)c2ccccc2O)c[nH]c1C(=O)OC | 12 | 12 | [0.15658258 0.23242189 0.29217701 0.29335939] | [0.30819428 0.23281251 0.84725811 0.30156251] | 13C NMR | 101 MHz | CDCl3 | 194.73, 162.37, 161.27, 136.58, 135.58, 133.08, 132.28, 131.50, 130.02, 129.38, 127.61, 126.67, 124.97, 124.36, 121.08, 120.43, 118.47, 118.07, 51.78, 20.19 | null | [(194.73, None, None), (162.37, None, None), (161.27, None, None), (136.58, None, None), (135.58, None, None), (133.08, None, None), (132.28, None, None), (131.5, None, None), (130.02, None, None), (129.38, None, None), (127.61, None, None), (126.67, None, None), (124.97, None, None), (124.36, None, None), (121.08, Non... | 20 | 20 | 20 |
10.1039_c8ob01558a | c1(C(=O)OC)[nH]cc(C(=O)c2ccccc2O)c1-c1cccc2ccccc12 | 12 | 12 | [0.15050707 0.48359379 0.29245318 0.54687504] | [0.30267108 0.48320315 0.84725811 0.55273441] | 1H NMR | 400 MHz | CDCl3 | 11.62 (s, 1H), 9.94 (br, 1H), 7.82 (t, J = 8.8 Hz, 2H), 7.70 (t, J = 8.7 Hz, 2H), 7.44 (dd, J = 16.1, 6.6 Hz, 4H), 7.33 (dd, J = 21.2, 12.7 Hz, 2H), 6.87 (d, J = 8.2 Hz, 1H), 6.68 (t, J = 7.5 Hz, 1H), 3.51 (s, 3H) | null | [('s', [], '1H', 11.62, 11.62), ('br', [], '1H', 9.94, 9.94), ('t', ['8.8Hz'], '2H', 7.82, 7.82), ('t', ['8.7Hz'], '2H', 7.7, 7.7), ('dd', ['16.1Hz', '6.6Hz'], '4H', 7.44, 7.44), ('dd', ['21.2Hz', '12.7Hz'], '2H', 7.33, 7.33), ('d', ['8.2Hz'], '1H', 6.87, 6.87), ('t', ['7.5Hz'], '1H', 6.68, 6.68), ('s', [], '3H', 3.51,... | 17 | 15 | 17 |
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