Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.4c04584 | c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccccc5)oc4-c4ccccc4)cc3)c(-c3ccccc3)o2)cc1 | 20 | 20 | [0.14981667 0.12265625 0.42362906 0.23945313] | [0.43964633 0.09199219 0.84946742 0.24667971] | 13C NMR | 101 MHz | CDCl3 | 152.9, 148.3, 133.4, 131.3, 130.7, 129.0, 128.9, 128.6, 127.8, 127.7, 126.5, 124.3, 124.0, 109.4 | null | [(152.9, None, None), (148.3, None, None), (133.4, None, None), (131.3, None, None), (130.7, None, None), (129.0, None, None), (128.9, None, None), (128.6, None, None), (127.8, None, None), (127.7, None, None), (126.5, None, None), (124.3, None, None), (124.0, None, None), (109.4, None, None)] | 38 | 14 | 14 |
10.1021_acs.orglett.4c04584 | Fc1ccc(-c2cc(-c3ccc(-c4cc(-c5ccc(F)cc5)oc4-c4ccc(F)cc4)cc3)c(-c3ccc(F)cc3)o2)cc1 | 20 | 20 | [0.15326867 0.36386721 0.45428277 0.48593752] | [0.46615767 0.32617188 0.85167668 0.50664065] | 1H NMR | 400 MHz | CDCl3 | 7.74-7.71 (m, 4H), 7.62-7.59 (m, 4H), 7.45 (s, 4H), 7.14-7.10 (m, 4H), 7.05-7.01 (m, 4H), 6.79 (s, 2H) | null | [('m', [], '4H', 7.74, 7.71), ('m', [], '4H', 7.62, 7.59), ('s', [], '4H', 7.45, 7.45), ('m', [], '4H', 7.14, 7.1), ('m', [], '4H', 7.05, 7.01), ('s', [], '2H', 6.79, 6.79)] | 22 | 6 | 22 |
10.1021_acs.orglett.4c04584 | Fc1ccc(-c2cc(-c3ccc(-c4cc(-c5ccc(F)cc5)oc4-c4ccc(F)cc4)cc3)c(-c3ccc(F)cc3)o2)cc1 | 20 | 20 | [0.15326867 0.36386721 0.45428277 0.48593752] | [0.46615767 0.32617188 0.85167668 0.50664065] | 13C NMR | 101 MHz | CDCl3 | 163.8 (d, J = 256.9 Hz), 152.1, 147.5, 133.2, 129.0, 128.4 (d, J = 8.0 Hz), 127.4, 126.9, 125.8 (d, J = 8.2 Hz), 123.9, 116.1, 115.9 (d, J = 9.4 Hz), 115.6, 108.9 | null | [(163.8, 'd', 256.9), (152.1, None, None), (147.5, None, None), (133.2, None, None), (129.0, None, None), (128.4, 'd', 8.0), (127.4, None, None), (126.9, None, None), (125.8, 'd', 8.2), (123.9, None, None), (116.1, None, None), (115.9, 'd', 9.4), (115.6, None, None), (108.9, None, None)] | 38 | 14 | 14 |
10.1021_acs.orglett.4c04584 | Fc1ccc(-c2cc(-c3ccc(-c4cc(-c5ccc(F)cc5)oc4-c4ccc(F)cc4)cc3)c(-c3ccc(F)cc3)o2)cc1 | 20 | 20 | [0.15326867 0.36386721 0.45428277 0.48593752] | [0.46615767 0.32617188 0.85167668 0.50664065] | 19F NMR | 377 MHz | CDCl3 | -113.18,-113.60 | null | [(-113.18, None, None), (-113.6, None, None)] | 4 | 2 | 2 |
10.1039_d4qo02019g | O=Cc1cccc2cccc(-c3ccc4c5ccc(-c6cccc7cccc(C=O)c67)c6cccc(c7cccc3c74)c65)c12 | 4 | 4 | [0.58134196 0.1279297 0.68851107 0.29160159] | [0.11525736 0.33046877 0.88363977 0.44531254] | 13C NMR | 75 MHz | C2D2Cl4 | 192.20, 192.02, 140.71, 136.35, 134.93, 134.64, 133.08, 131.47, 131.31, 131.24, 129.27, 129.14, 128.84, 127.62, 126.32, 126.22, 125.59, 121.43, 120.61, 120.34, 74.31, 74.20, 73.94, 73.58 | null | [(192.2, None, None), (192.02, None, None), (140.71, None, None), (136.35, None, None), (134.93, None, None), (134.64, None, None), (133.08, None, None), (131.47, None, None), (131.31, None, None), (131.24, None, None), (129.27, None, None), (129.14, None, None), (128.84, None, None), (127.62, None, None), (126.32, Non... | 42 | 21 | 24 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1ccc(OC)cc1 | 2 | 2 | [0.15078323 0.13457032 0.28554919 0.24140626] | [0.1474693 0.27265626 0.84836274 0.59296879] | 1H NMR | 300 MHz | CDCl3 | 8.48 (dd, J = 4.6, 1.7 Hz, 1H), 7.66-7.62(m, 2H), 7.38 (dd, J = 7.8, 4.6 Hz, 1H), 7.25 (d, J = 8.8 Hz , 2H), 6.92 (d, J = 8.8 Hz, 2H), 3.81 (s, 3H), 3.34 (td, J = 7.2, 6.0 Hz, 2H), 1.60-1.44 (m, 2H), 1.42-1.23 (m, 2H), 0.91 (t, J = 7.2 Hz, 3H) | null | [('dd', ['4.6Hz', '1.7Hz'], '1H', 8.48, 8.48), ('m', [], '2H', 7.66, 7.62), ('dd', ['7.8Hz', '4.6Hz'], '1H', 7.38, 7.38), ('d', ['8.8Hz'], '2H', 7.25, 7.25), ('d', ['8.8Hz'], '2H', 6.92, 6.92), ('s', [], '3H', 3.81, 3.81), ('td', ['7.2Hz', '6.0Hz'], '2H', 3.34, 3.34), ('m', [], '2H', 1.6, 1.44), ('m', [], '2H', 1.42, 1... | 20 | 11 | 20 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1ccc(OC)cc1 | 2 | 2 | [0.15078323 0.13457032 0.28554919 0.24140626] | [0.1474693 0.27265626 0.84836274 0.59296879] | 13C NMR | 75 MHz | CDCl3 | 165.2 (Cq), 159.0 (Cq), 148.2 (Cq), 146.4 (CH), 139.9 (CH), 137.7 (Cq), 131.6 (Cq), 129.5 (CH), 124.9 (CH), 113.4 (CH), 55.2 (CH3), 39.2 (CH2), 31.7 (CH2), 20.2 (CH2), 13.8 (CH3) | null | [(165.2, None, None), (159.0, None, None), (148.2, None, None), (146.4, None, None), (139.9, None, None), (137.7, None, None), (131.6, None, None), (129.5, None, None), (124.9, None, None), (113.4, None, None), (55.2, None, None), (39.2, None, None), (31.7, None, None), (20.2, None, None), (13.8, None, None)] | 17 | 15 | 15 |
10.1021_acscatal.8b00166 | COc1ccc(-c2cccnc2C(=O)NCc2ccccc2)cc1 | 2 | 2 | [0.15326867 0.63046881 0.27422663 0.73828132] | [0.14691699 0.77148445 0.84836274 0.89687501] | 1H NMR | 300 MHz | CDCl3 | 8.45 (dd, J = 4.6, 1.7 Hz, 1H), 7.96 (sbr, 1H), 7.63 (dd, J = 7.8, 1.7 Hz, 1H), 7.36 (dd, J = 7.8, 4.6 Hz, 1H), 7.29-7.14 (m, 7H), 6.90 (d, J = 8.8 Hz, 2H), 4.51 (d, J = 6.0 Hz, 2H), 3.80 (s, 3H) | null | [('dd', ['4.6Hz', '1.7Hz'], '1H', 8.45, 8.45), ('brs', [], '1H', 7.96, 7.96), ('dd', ['7.8Hz', '1.7Hz'], '1H', 7.63, 7.63), ('dd', ['7.8Hz', '4.6Hz'], '1H', 7.36, 7.36), ('m', [], '7H', 7.29, 7.14), ('d', ['8.8Hz'], '2H', 6.9, 6.9), ('d', ['6.0Hz'], '2H', 4.51, 4.51), ('s', [], '3H', 3.8, 3.8)] | 18 | 11 | 18 |
10.1021_acscatal.8b00166 | COc1ccc(-c2cccnc2C(=O)NCc2ccccc2)cc1 | 2 | 2 | [0.15326867 0.63046881 0.27422663 0.73828132] | [0.14691699 0.77148445 0.84836274 0.89687501] | 13C NMR | 125 MHz | CDCl3 | 165.2 (Cq), 159.1 (Cq), 147.9 (Cq), 146.6 (CH), 140.1 (CH), 138.4 (Cq), 138.0 (Cq), 131.5 (Cq), 129.7 (CH), 128.6 (CH), 127.9 (CH), 127.3 (CH), 125.2 (CH), 113.5 (CH), 55.2 (CH3), 43.4 (CH2) | null | [(165.2, None, None), (159.1, None, None), (147.9, None, None), (146.6, None, None), (140.1, None, None), (138.4, None, None), (138.0, None, None), (131.5, None, None), (129.7, None, None), (128.6, None, None), (127.9, None, None), (127.3, None, None), (125.2, None, None), (113.5, None, None), (55.2, None, None), (43.4... | 20 | 16 | 16 |
10.1021_acscatal.8b00166 | O(c1ccc(-c2cccnc2C(=O)NC2CCCCC2)cc1)C | 3 | 3 | [0.15078323 0.32539063 0.30543268 0.43164066] | [0.14802163 0.46250002 0.84836274 0.80937503] | 1H NMR | 400 MHz | CDCl3 | 8.48 (dd, J = 4.7, 1.7 Hz, 1H), 7.63 (dd, J = 7.8, 1.7 Hz, 1H), 7.52 (d, J = 8.6 Hz, 1H), 7.37 (dd, J = 7.8, 4.7 Hz, 1H), 7.24 (d, J = 8.8 Hz, 2H), 6.91 (d, J = 8.8 Hz, 2H), 3.88-3.78 (m, 4H), 1.95-1.90 (m, 2H), 1.71-1.66 (m, 2H), 1.61-1.54 (m, 1H), 1.40-1.08 (m, 5H) | null | [('dd', ['4.7Hz', '1.7Hz'], '1H', 8.48, 8.48), ('dd', ['7.8Hz', '1.7Hz'], '1H', 7.63, 7.63), ('d', ['8.6Hz'], '1H', 7.52, 7.52), ('dd', ['7.8Hz', '4.7Hz'], '1H', 7.37, 7.37), ('d', ['8.8Hz'], '2H', 7.24, 7.24), ('d', ['8.8Hz'], '2H', 6.91, 6.91), ('m', [], '4H', 3.88, 3.78), ('m', [], '2H', 1.95, 1.9), ('m', [], '2H', ... | 22 | 11 | 22 |
10.1021_acscatal.8b00166 | O(c1ccc(-c2cccnc2C(=O)NC2CCCCC2)cc1)C | 3 | 3 | [0.15078323 0.32539063 0.30543268 0.43164066] | [0.14802163 0.46250002 0.84836274 0.80937503] | 13C NMR | 100 MHz | CDCl3 | 164.4 (Cq), 159.0 (Cq), 148.4 (Cq), 146.5 (CH), 139.9 (CH), 137.7 (Cq), 131.6 (Cq), 129.5 (CH), 124.8 (CH), 113.4 (CH), 55.1 (CH3), 48.0 (CH), 32.9 (CH2), 25.5 (CH2), 24.8 (CH2) | null | [(164.4, None, None), (159.0, None, None), (148.4, None, None), (146.5, None, None), (139.9, None, None), (137.7, None, None), (131.6, None, None), (129.5, None, None), (124.8, None, None), (113.4, None, None), (55.1, None, None), (48.0, None, None), (32.9, None, None), (25.5, None, None), (24.8, None, None)] | 19 | 15 | 15 |
10.1021_acscatal.8b00166 | COc1ccc(CNC(=O)c2ncccc2-c2ccc(OC)cc2)cc1 | 4 | 4 | [0.15064514 0.09448243 0.36839711 0.20820313] | [0.1474693 0.23613282 0.84891508 0.58281253] | 1H NMR | 500 MHz | CDCl3 | 8.49 (dd, J = 4.6, 1.7 Hz, 1H), 7.92 (sbr, 1H), 7.67 (dd, J = 7.8, 1.7 Hz, 1H), 7.41 (dd, J = 7.8, 4.6 Hz, 1H), 7.28 (d, J = 8.7 Hz, 2H), 7.24 (d, J = 8.7 Hz, 2H), 6.95 (d, J = 8.7 Hz, 2H), 6.86 (d, J = 8.7 Hz, 2H), 4.49 (d, J = 5.9 Hz, 2H), 3.85 (s, 3H), 3.79 (s, 3H) | null | [('dd', ['4.6Hz', '1.7Hz'], '1H', 8.49, 8.49), ('brs', [], '1H', 7.92, 7.92), ('dd', ['7.8Hz', '1.7Hz'], '1H', 7.67, 7.67), ('dd', ['7.8Hz', '4.6Hz'], '1H', 7.41, 7.41), ('d', ['8.7Hz'], '2H', 7.28, 7.28), ('d', ['8.7Hz'], '2H', 7.24, 7.24), ('d', ['8.7Hz'], '2H', 6.95, 6.95), ('d', ['8.7Hz'], '2H', 6.86, 6.86), ('d', ... | 20 | 11 | 20 |
10.1021_acscatal.8b00166 | COc1ccc(CNC(=O)c2ncccc2-c2ccc(OC)cc2)cc1 | 4 | 4 | [0.15064514 0.09448243 0.36839711 0.20820313] | [0.1474693 0.23613282 0.84891508 0.58281253] | 13C NMR | 125 MHz | CDCl3 | 165.1 (Cq), 159.1 (Cq), 158.9 (Cq), 148.0 (Cq), 146.6 (CH), 140.1 (CH), 137.9 (Cq), 131.5 (Cq), 130.5 (Cq), 129.7 (CH), 129.2 (CH), 125.1 (CH), 114.0 (CH), 113.4 (CH), 55.3 (CH3), 55.2 (CH3), 42.9 (CH2) | null | [(165.1, None, None), (159.1, None, None), (158.9, None, None), (148.0, None, None), (146.6, None, None), (140.1, None, None), (137.9, None, None), (131.5, None, None), (130.5, None, None), (129.7, None, None), (129.2, None, None), (125.1, None, None), (114.0, None, None), (113.4, None, None), (55.3, None, None), (55.2... | 21 | 17 | 17 |
10.1021_acscatal.8b00166 | COc1ccc(-c2cccnc2C(=O)NCc2ccc(F)cc2)cc1 | 4 | 4 | [0.15050707 0.64218756 0.35044673 0.75625001] | [0.14691699 0.81640632 0.84836274 0.91484378] | 1H NMR | 500 MHz | CDCl3 | 8.48 (dd, J = 4.7, 1.7 Hz, 1H), 8.03 (sbr, 1H), 7.67 (dd, J = 7.8, 1.7 Hz, 1H), 7.41 (dd, J = 7.8, 4.7 Hz, 1H), 7.33-7.19 (m, 4H), 7.06-6.88 (m, 4H), 4.60-4.39 (m, 2H), 3.84 (s, 3H) | null | [('dd', ['4.7Hz', '1.7Hz'], '1H', 8.48, 8.48), ('brs', [], '1H', 8.03, 8.03), ('dd', ['7.8Hz', '1.7Hz'], '1H', 7.67, 7.67), ('dd', ['7.8Hz', '4.7Hz'], '1H', 7.41, 7.41), ('m', [], '4H', 7.33, 7.19), ('m', [], '4H', 7.06, 6.88), ('m', [], '2H', 4.6, 4.39), ('s', [], '3H', 3.84, 3.84)] | 17 | 10 | 17 |
10.1021_acscatal.8b00166 | COc1ccc(-c2cccnc2C(=O)NCc2ccc(F)cc2)cc1 | 4 | 4 | [0.15050707 0.64218756 0.35044673 0.75625001] | [0.14691699 0.81640632 0.84836274 0.91484378] | 19F NMR | 471 MHz | CDCl3 | -115.3 | null | [(-115.3, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.8b00166 | O(c1ccc(-c2cccnc2C(=O)NCc2ccccc2F)cc1)C | 5 | 5 | [0.15078323 0.3994141 0.32310692 0.50703129] | [0.1474693 0.53828129 0.84946742 0.91250001] | 1H NMR | 500 MHz | CDCl3 | 8.51 (dd, J = 4.6, 1.6 Hz, 1H), 8.07 (sbr, 1H), 7.67 (dd, J = 7.8, 1.6 Hz, 1H), 7.42 (dd, J = 7.8, 4.6 Hz, 1H), 7.36-7.34 (m, 1H), 7.30-7.20 (m, 3H), 7.12-7.00 (m, 2H), 6.93 (d, J = 8.7 Hz, 2H), 4.75-4.57 (m, 2H), 3.84 (s, 3H) | null | [('dd', ['4.6Hz', '1.6Hz'], '1H', 8.51, 8.51), ('brs', [], '1H', 8.07, 8.07), ('dd', ['7.8Hz', '1.6Hz'], '1H', 7.67, 7.67), ('dd', ['7.8Hz', '4.6Hz'], '1H', 7.42, 7.42), ('m', [], '1H', 7.36, 7.34), ('m', [], '3H', 7.3, 7.2), ('m', [], '2H', 7.12, 7.0), ('d', ['8.7Hz'], '2H', 6.93, 6.93), ('m', [], '2H', 4.75, 4.57), (... | 17 | 12 | 17 |
10.1021_acscatal.8b00166 | O(c1ccc(-c2cccnc2C(=O)NCc2ccccc2F)cc1)C | 5 | 5 | [0.15078323 0.3994141 0.32310692 0.50703129] | [0.1474693 0.53828129 0.84946742 0.91250001] | 19F NMR | 471 MHz | CDCl3 | -118.8 | null | [(-118.8, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.8b00166 | O(c1ccc(-c2cccnc2C(=O)NC2CCCc3ccccc32)cc1)C | 6 | 6 | [0.15078323 0.17685547 0.32310692 0.28398439] | [0.1474693 0.31406252 0.84946742 0.68984376] | 1H NMR | 400 MHz | CDCl3 | 8.49 (dd, J = 4.7, 1.6 Hz, 1H), 7.85 (sbr, 1H), 7.68 (dd, J = 7.8, 1.6 Hz, 1H), 7.41 (dd, J = 7.8, 4.7 Hz, 1H), 7.34 (d, J = 8.7 Hz, 2H), 7.28-7.24 (m, 1H), 7.21-7.08 (m, 3H), 6.99 (d, J = 8.7 Hz, 2H), 5.30-5.25 (m, 1H), 3.87 (s, 3H), 2.88-2.74 (m, 2H), 2.16-2.01 (m, 1H), 1.97-1.75 (m, 3H) | null | [('dd', ['4.7Hz', '1.6Hz'], '1H', 8.49, 8.49), ('brs', [], '1H', 7.85, 7.85), ('dd', ['7.8Hz', '1.6Hz'], '1H', 7.68, 7.68), ('dd', ['7.8Hz', '4.7Hz'], '1H', 7.41, 7.41), ('d', ['8.7Hz'], '2H', 7.34, 7.34), ('m', [], '1H', 7.28, 7.24), ('m', [], '3H', 7.21, 7.08), ('d', ['8.7Hz'], '2H', 6.99, 6.99), ('m', [], '1H', 5.3,... | 22 | 15 | 22 |
10.1021_acscatal.8b00166 | O(c1ccc(-c2cccnc2C(=O)NC2CCCc3ccccc32)cc1)C | 6 | 6 | [0.15078323 0.17685547 0.32310692 0.28398439] | [0.1474693 0.31406252 0.84946742 0.68984376] | 13C NMR | 100 MHz | CDCl3 | 164.7 (Cq), 159.2 (Cq), 148.3 (Cq), 146.7 (CH), 139.9 (CH), 137.7 (Cq), 137.5 (Cq), 136.7 (Cq), 131.5 (Cq), 129.7 (CH), 129.0 (CH), 128.8 (CH), 127.1 (CH), 126.1 (CH), 125.0 (CH), 113.5 (CH), 55.2 (CH3), 47.3 (CH), 30.1 (CH2), 29.2 (CH2), 20.0 (CH2) | null | [(164.7, None, None), (159.2, None, None), (148.3, None, None), (146.7, None, None), (139.9, None, None), (137.7, None, None), (137.5, None, None), (136.7, None, None), (131.5, None, None), (129.7, None, None), (129.0, None, None), (128.8, None, None), (127.1, None, None), (126.1, None, None), (125.0, None, None), (113... | 23 | 21 | 21 |
10.1021_acscatal.8b00166 | O(c1ccc(-c2cccnc2C(=O)NCCc2ccccc2)cc1)C | 6 | 6 | [0.15105939 0.74687503 0.3424381 0.85468754] | [0.14912627 0.88437506 0.84725811 0.90000006] | 1H NMR | 500 MHz | CDCl3 | 8.49 (dd, J = 4.6, 1.7 Hz, 1H), 7.79 (sbr, 1H), 7.67 (dd, J = 7.8, 1.7 Hz, 1H), 7.40 (dd, J = 7.8, 4.6 Hz, 1H), 7.34-7.29 (m, 2H), 7.29-7.20 (m, 5H), 6.97 (d, J = 8.8 Hz, 2H), 3.86 (s, 3H), 3.65 (td, J = 7.2, 6.2 Hz, 2H), 2.89 (t, J = 7.2 Hz, 2H) | null | [('dd', ['4.6Hz', '1.7Hz'], '1H', 8.49, 8.49), ('brs', [], '1H', 7.79, 7.79), ('dd', ['7.8Hz', '1.7Hz'], '1H', 7.67, 7.67), ('dd', ['7.8Hz', '4.6Hz'], '1H', 7.4, 7.4), ('m', [], '2H', 7.34, 7.29), ('m', [], '5H', 7.29, 7.2), ('d', ['8.8Hz'], '2H', 6.97, 6.97), ('s', [], '3H', 3.86, 3.86), ('td', ['7.2Hz', '6.2Hz'], '2H... | 20 | 12 | 20 |
10.1021_acscatal.8b00166 | O(c1ccc(-c2cccnc2C(=O)NCCc2ccccc2)cc1)C | 6 | 6 | [0.15105939 0.74687503 0.3424381 0.85468754] | [0.14912627 0.88437506 0.84725811 0.90000006] | 13C NMR | 125 MHz | CDCl3 | 165.3 (Cq), 159.0 (Cq), 148.1 (Cq), 146.5 (CH), 139.9 (CH), 139.0 (Cq), 137.6 (Cq), 131.4 (Cq), 129.5 (CH), 128.7 (CH), 128.4 (CH), 126.2 (CH), 125.0 (CH), 113.4 (CH), 55.1 (CH3), 40.5 (CH2), 35.7 (CH2) | null | [(165.3, None, None), (159.0, None, None), (148.1, None, None), (146.5, None, None), (139.9, None, None), (139.0, None, None), (137.6, None, None), (131.4, None, None), (129.5, None, None), (128.7, None, None), (128.4, None, None), (126.2, None, None), (125.0, None, None), (113.4, None, None), (55.1, None, None), (40.5... | 21 | 17 | 17 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncc(/C=C/c2ccccc2)cc1-c1ccc(OC)cc1 | 7 | 7 | [0.15078323 0.47890626 0.39325148 0.61171876] | [0.1474693 0.63984379 0.84946742 0.90312503] | 1H NMR | 400 MHz | CDCl3 | 8.60 (d, J = 2.2 Hz, 1H), 7.77 (d, J = 2.2 Hz, 1H), 7.75-7.72 (sbr, 1H), 7.55-7.52 (m, 2H), 7.42-7.36 (m, 2H), 7.35-7.28 (m, 3H), 7.27-7.23 (d, J = 16.4 Hz, 1H), 7.11 (d, J = 16.4 Hz, 1H), 6.97 (d, J = 8.8 Hz, 2H), 3.86 (s, 3H), 3.37 (td, J = 7.2, 6.0 Hz, 2H), 1.63-1.46 (m, 2H), 1.45-1.31 (m, 2H), 0.93 (t, J = 7.2 Hz, ... | null | [('d', ['2.2Hz'], '1H', 8.6, 8.6), ('d', ['2.2Hz'], '1H', 7.77, 7.77), ('brs', [], '1H', 7.75, 7.72), ('m', [], '2H', 7.55, 7.52), ('m', [], '2H', 7.42, 7.36), ('m', [], '3H', 7.35, 7.28), ('d', ['16.4Hz'], '1H', 7.27, 7.23), ('d', ['16.4Hz'], '1H', 7.11, 7.11), ('d', ['8.8Hz'], '2H', 6.97, 6.97), ('s', [], '3H', 3.86,... | 26 | 15 | 26 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncc(/C=C/c2ccccc2)cc1-c1ccc(OC)cc1 | 7 | 7 | [0.15078323 0.47890626 0.39325148 0.61171876] | [0.1474693 0.63984379 0.84946742 0.90312503] | 13C NMR | 100 MHz | CDCl3 | 164.9 (Cq), 159.1 (Cq), 146.5 (Cq), 145.1 (CH), 137.9 (Cq), 136.6 (CH), 136.3 (Cq), 134.4 (Cq), 132.5 (CH), 131.8 (Cq), 129.6 (CH), 128.8 (CH), 128.6 (CH), 126.8 (CH), 123.8 (CH), 113.4 (CH), 55.2 (CH3), 39.1 (CH2), 31.7 (CH2), 20.2 (CH2), 13.8 (CH3) | null | [(164.9, None, None), (159.1, None, None), (146.5, None, None), (145.1, None, None), (137.9, None, None), (136.6, None, None), (136.3, None, None), (134.4, None, None), (132.5, None, None), (131.8, None, None), (129.6, None, None), (128.8, None, None), (128.6, None, None), (126.8, None, None), (123.8, None, None), (113... | 25 | 21 | 21 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1cnccc1-c1ccc(OC)cc1 | 9 | 9 | [0.15078323 0.45156251 0.29107238 0.56562504] | [0.1474693 0.59296879 0.84891508 0.91328129] | 1H NMR | 400 MHz | CDCl3 | 8.79 (d, J = 0.7 Hz, 1H), 8.60 (d, J = 5.2 Hz, 1H), 7.37 (d, J = 8.8 Hz, 2H), 7.25 (dd, J = 5.2, 0.7 Hz, 1H), 6.97 (d, J = 8.8 Hz, 2H), 5.48 (sbr, 1H), 3.85 (s, 3H), 3.23 (td, J = 7.0, 5.8 Hz, 2H), 1.35-1.21 (m, 2H), 1.13-1.01 (m, 2H), 0.81 (t, J = 7.0 Hz, 3H) | null | [('d', ['0.7Hz'], '1H', 8.79, 8.79), ('d', ['5.2Hz'], '1H', 8.6, 8.6), ('d', ['8.8Hz'], '2H', 7.37, 7.37), ('dd', ['5.2Hz', '0.7Hz'], '1H', 7.25, 7.25), ('d', ['8.8Hz'], '2H', 6.97, 6.97), ('brs', [], '1H', 5.48, 5.48), ('s', [], '3H', 3.85, 3.85), ('td', ['7.0Hz', '5.8Hz'], '2H', 3.23, 3.23), ('m', [], '2H', 1.35, 1.2... | 20 | 11 | 20 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1cnccc1-c1ccc(OC)cc1 | 9 | 9 | [0.15078323 0.45156251 0.29107238 0.56562504] | [0.1474693 0.59296879 0.84891508 0.91328129] | 13C NMR | 100 MHz | CDCl3 | 167.4 (Cq), 160.4 (Cq), 150.7 (CH), 149.6 (CH), 146.5 (Cq), 131.1 (Cq), 129.7 (CH), 129.5 (Cq), 124.0 (CH), 114.4 (CH), 55.4 (CH3), 39.6 (CH2), 31.1 (CH2), 19.9 (CH2), 13.6 (CH3) | null | [(167.4, None, None), (160.4, None, None), (150.7, None, None), (149.6, None, None), (146.5, None, None), (131.1, None, None), (129.7, None, None), (129.5, None, None), (124.0, None, None), (114.4, None, None), (55.4, None, None), (39.6, None, None), (31.1, None, None), (19.9, None, None), (13.6, None, None)] | 17 | 15 | 15 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1cncc(C)c1-c1ccc(OC)cc1 | 10 | 10 | [0.1516117 0.17421876 0.32559235 0.28750001] | [0.1474693 0.31406252 0.84836274 0.63515626] | 1H NMR | 400 MHz | CDCl3 | 8.70 (s, 1H), 8.48 (s, 1H), 7.15 (d, J = 8.8 Hz, 2H), 6.98 (d, J = 8.8 Hz, 2H), 5.39 (sbr, 1H), 3.84 (s, 3H), 3.11 (td, J = 7.0, 5.8 Hz, 2H), 2.12 (s, 3H), 1.25-0.89 (m, 4H), 0.78 (t, J = 7.0 Hz, 3H) | null | [('s', [], '1H', 8.7, 8.7), ('s', [], '1H', 8.48, 8.48), ('d', ['8.8Hz'], '2H', 7.15, 7.15), ('d', ['8.8Hz'], '2H', 6.98, 6.98), ('brs', [], '1H', 5.39, 5.39), ('s', [], '3H', 3.84, 3.84), ('td', ['7.0Hz', '5.8Hz'], '2H', 3.11, 3.11), ('s', [], '3H', 2.12, 2.12), ('m', [], '4H', 1.25, 0.89), ('t', ['7.0Hz'], '3H', 0.78... | 22 | 11 | 22 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1cncc(C)c1-c1ccc(OC)cc1 | 10 | 10 | [0.1516117 0.17421876 0.32559235 0.28750001] | [0.1474693 0.31406252 0.84836274 0.63515626] | 13C NMR | 125 MHz | CDCl3 | 166.8 (Cq), 159.6 (Cq), 151.7 (CH), 147.1 (CH), 146.0 (Cq), 131.6 (Cq), 131.5 (Cq), 129.4 (CH), 128.5 (Cq), 114.3 (CH), 55.3 (CH3), 39.5 (CH2), 31.2 (CH2), 19.9 (CH2), 17.4 (CH3), 13.7 (CH3) | null | [(166.8, None, None), (159.6, None, None), (151.7, None, None), (147.1, None, None), (146.0, None, None), (131.6, None, None), (131.5, None, None), (129.4, None, None), (128.5, None, None), (114.3, None, None), (55.3, None, None), (39.5, None, None), (31.2, None, None), (19.9, None, None), (17.4, None, None), (13.7, No... | 18 | 16 | 16 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ccncc1-c1ccc(OC)cc1 | 10 | 10 | [0.15188787 0.66328129 0.29052007 0.77109381] | [0.1474693 0.80312501 0.84946742 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 8.62-8.60 (m, 2H), 7.53 (d, J = 4.9 Hz, 1H), 7.34 (d, J = 8.7 Hz, 2H), 6.98 (d, J = 8.7 Hz, 2H), 5.42 (sbr, 1H), 3.85 (s, 3H), 3.20 (td, J = 7.0, 5.8 Hz, 2H), 1.30-1.13 (m, 2H), 1.11-0.94 (m, 2H), 0.80 (t, J = 7.3 Hz, 3H) | null | [('m', [], '2H', 8.62, 8.6), ('d', ['4.9Hz'], '1H', 7.53, 7.53), ('d', ['8.7Hz'], '2H', 7.34, 7.34), ('d', ['8.7Hz'], '2H', 6.98, 6.98), ('brs', [], '1H', 5.42, 5.42), ('s', [], '3H', 3.85, 3.85), ('td', ['7.0Hz', '5.8Hz'], '2H', 3.2, 3.2), ('m', [], '2H', 1.3, 1.13), ('m', [], '2H', 1.11, 0.94), ('t', ['7.3Hz'], '3H',... | 20 | 11 | 20 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ccncc1-c1ccc(OC)cc1 | 10 | 10 | [0.15188787 0.66328129 0.29052007 0.77109381] | [0.1474693 0.80312501 0.84946742 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 167.2 (Cq), 160.0 (Cq), 150.9 (CH), 148.7 (CH), 142.2 (Cq), 133.5 (Cq), 130.1 (CH), 128.5 (Cq), 122.2 (CH), 114.4 (CH), 55.4 (CH3), 39.6 (CH2), 31.0 (CH2), 19.8 (CH2), 13.6 (CH3) | null | [(167.2, None, None), (160.0, None, None), (150.9, None, None), (148.7, None, None), (142.2, None, None), (133.5, None, None), (130.1, None, None), (128.5, None, None), (122.2, None, None), (114.4, None, None), (55.4, None, None), (39.6, None, None), (31.0, None, None), (19.8, None, None), (13.6, None, None)] | 17 | 15 | 15 |
10.1021_acscatal.8b00166 | COc1ccc(-c2cnccc2C(=O)NCc2ccccc2)cc1 | 11 | 11 | [0.15188787 0.37109379 0.27560743 0.47890626] | [0.1474693 0.50937502 0.84891508 0.82968756] | 1H NMR | 400 MHz | CDCl3 | 8.62-8.48 (m, 2H), 7.53 (d, J = 4.9 Hz, 1H), 7.31-7.25 (m, 2H), 7.22-7.21 (m, 3H), 6.95-6.92 (m, 2H), 6.89 (d, J = 8.7 Hz, 2H), 5.83 (sbr, 1H), 4.37 (d, J = 5.6 Hz, 2H), 3.83 (s, 3H) | null | [('m', [], '2H', 8.62, 8.48), ('d', ['4.9Hz'], '1H', 7.53, 7.53), ('m', [], '2H', 7.31, 7.25), ('m', [], '3H', 7.22, 7.21), ('m', [], '2H', 6.95, 6.92), ('d', ['8.7Hz'], '2H', 6.89, 6.89), ('brs', [], '1H', 5.83, 5.83), ('d', ['5.6Hz'], '2H', 4.37, 4.37), ('s', [], '3H', 3.83, 3.83)] | 18 | 11 | 18 |
10.1021_acscatal.8b00166 | COc1ccc(-c2cnccc2C(=O)NCc2ccccc2)cc1 | 11 | 11 | [0.15188787 0.37109379 0.27560743 0.47890626] | [0.1474693 0.50937502 0.84891508 0.82968756] | 13C NMR | 100 MHz | CDCl3 | 167.1 (Cq), 159.9 (Cq), 150.9 (CH), 148.6 (CH), 142.0 (Cq), 137.0 (Cq), 133.6 (Cq), 130.1 (CH), 128.6 (CH), 128.3 (Cq), 127.8 (CH), 127.5 (CH), 122.2 (CH), 114.4 (CH), 55.3 (CH3), 44.0 (CH2) | null | [(167.1, None, None), (159.9, None, None), (150.9, None, None), (148.6, None, None), (142.0, None, None), (137.0, None, None), (133.6, None, None), (130.1, None, None), (128.6, None, None), (128.3, None, None), (127.8, None, None), (127.5, None, None), (122.2, None, None), (114.4, None, None), (55.3, None, None), (44.0... | 20 | 16 | 16 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncncc1-c1ccc(OC)cc1 | 12 | 12 | [0.15216403 0.09746094 0.29052007 0.20488282] | [0.1474693 0.23671876 0.84781045 0.55546878] | 1H NMR | 400 MHz | CDCl3 | 9.15 (d, J = 1.3 Hz, 1H), 8.46 (d, J = 1.3 Hz, 1H), 8.17 (d, J = 8.9 Hz, 2H), 8.05 (sbr, 1H), 7.03 (d, J = 8.9 Hz, 2H), 3.89 (s, 3H), 3.50 (td, J = 7.1, 6.0 Hz, 2H), 1.68-1.61 (m, 2H), 1.51-1.34 (m, 2H), 0.97 (t, J = 7.1 Hz, 3H) | null | [('d', ['1.3Hz'], '1H', 9.15, 9.15), ('d', ['1.3Hz'], '1H', 8.46, 8.46), ('d', ['8.9Hz'], '2H', 8.17, 8.17), ('brs', [], '1H', 8.05, 8.05), ('d', ['8.9Hz'], '2H', 7.03, 7.03), ('s', [], '3H', 3.89, 3.89), ('td', ['7.1Hz', '6.0Hz'], '2H', 3.5, 3.5), ('m', [], '2H', 1.68, 1.61), ('m', [], '2H', 1.51, 1.34), ('t', ['7.1Hz... | 19 | 10 | 19 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncncc1-c1ccc(OC)cc1 | 12 | 12 | [0.15216403 0.09746094 0.29052007 0.20488282] | [0.1474693 0.23671876 0.84781045 0.55546878] | 13C NMR | 100 MHz | CDCl3 | 165.7 (Cq), 163.0 (Cq), 162.6 (Cq), 157.7 (CH), 156.7 (Cq), 129.1 (CH), 128.5 (Cq), 114.5 (CH), 113.1 (CH), 55.5 (CH3), 39.3 (CH2), 31.6 (CH2), 20.1 (CH2), 13.7 (CH3) | null | [(165.7, None, None), (163.0, None, None), (162.6, None, None), (157.7, None, None), (156.7, None, None), (129.1, None, None), (128.5, None, None), (114.5, None, None), (113.1, None, None), (55.5, None, None), (39.3, None, None), (31.6, None, None), (20.1, None, None), (13.7, None, None)] | 16 | 14 | 14 |
10.1021_acscatal.8b00166 | CCCCn1cc(C(C)(C)NC(c2c(-c3ccc(OC)cc3)cccc2)=O)nn1 | 12 | 12 | [0.15078323 0.62226567 0.37557727 0.73320315] | [0.14636467 0.76250003 0.84836274 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 7.64-7.61 (m, 1H), 7.44-7.40 (m, 1H), 7.38-7.28 (m, 5H), 6.91 (d, J = 8.8 Hz, 2H), 5.89 (sbr, 1H), 4.27 (t, J = 7.3 Hz, 2H), 3.84 (s, 3H), 1.93-1.79 (m, 2H), 1.60 (s, 6H), 1.41-1.28 (m, 2H), 0.95 (t, J = 7.4 Hz, 3H) | null | [('m', [], '1H', 7.64, 7.61), ('m', [], '1H', 7.44, 7.4), ('m', [], '5H', 7.38, 7.28), ('d', ['8.8Hz'], '2H', 6.91, 6.91), ('brs', [], '1H', 5.89, 5.89), ('t', ['7.3Hz'], '2H', 4.27, 4.27), ('s', [], '3H', 3.84, 3.84), ('m', [], '2H', 1.93, 1.79), ('s', [], '6H', 1.6, 1.6), ('m', [], '2H', 1.41, 1.28), ('t', ['7.4Hz'],... | 28 | 14 | 28 |
10.1021_acscatal.8b00166 | CCCCn1cc(C(C)(C)NC(c2c(-c3ccc(OC)cc3)cccc2)=O)nn1 | 12 | 12 | [0.15078323 0.62226567 0.37557727 0.73320315] | [0.14636467 0.76250003 0.84836274 0.88750003] | 13C NMR | 100 MHz | CDCl3 | 168.5 (Cq), 159.3 (Cq), 152.7 (Cq), 139.3 (Cq), 136.2 (Cq), 132.7 (Cq), 130.2 (CH), 130.1 (CH), 129.9 (CH), 128.6 (CH), 127.1 (CH), 120.4 (CH), 113.9 (CH), 55.4 (CH3), 51.6 (CH2), 50.0 (CH2), 32.2 (CH2), 27.5 (CH3), 19.8 (CH2), 13.5 (CH3) | null | [(168.5, None, None), (159.3, None, None), (152.7, None, None), (139.3, None, None), (136.2, None, None), (132.7, None, None), (130.2, None, None), (130.1, None, None), (129.9, None, None), (128.6, None, None), (127.1, None, None), (120.4, None, None), (113.9, None, None), (55.4, None, None), (51.6, None, None), (50.0,... | 23 | 20 | 20 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1ccccc1 | 13 | 13 | [0.15050707 0.38984376 0.28582536 0.47812502] | [0.1474693 0.50000004 0.84946742 0.81796881] | 1H NMR | 400 MHz | CDCl3 | 8.54 (dd, J = 4.7, 1.7 Hz, 1H), 7.71 (sbr, 1H), 7.67 (dd, J = 7.8, 1.7 Hz, 1H), 7.48-7.29 (m, 6H), 3.35 (td, J = 7.2, 6.0 Hz, 2H), 1.62-1.49 (m, 2H), 1.43-1.28 (m, 2H), 0.92 (t, J = 7.2 Hz, 3H) | null | [('dd', ['4.7Hz', '1.7Hz'], '1H', 8.54, 8.54), ('brs', [], '1H', 7.71, 7.71), ('dd', ['7.8Hz', '1.7Hz'], '1H', 7.67, 7.67), ('m', [], '6H', 7.48, 7.29), ('td', ['7.2Hz', '6.0Hz'], '2H', 3.35, 3.35), ('m', [], '2H', 1.62, 1.49), ('m', [], '2H', 1.43, 1.28), ('t', ['7.2Hz'], '3H', 0.92, 0.92)] | 18 | 11 | 18 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1ccccc1 | 13 | 13 | [0.15050707 0.38984376 0.28582536 0.47812502] | [0.1474693 0.50000004 0.84946742 0.81796881] | 13C NMR | 100 MHz | CDCl3 | 165.0 (Cq), 148.1 (Cq), 146.8 (CH), 139.9 (CH), 139.5 (Cq), 138.1 (Cq), 128.3 (CH), 127.8 (CH), 127.4 (CH), 124.9 (CH), 39.1 (CH2), 31.6 (CH2), 20.1 (CH2), 13.7 (CH3) | null | [(165.0, None, None), (148.1, None, None), (146.8, None, None), (139.9, None, None), (139.5, None, None), (138.1, None, None), (128.3, None, None), (127.8, None, None), (127.4, None, None), (124.9, None, None), (39.1, None, None), (31.6, None, None), (20.1, None, None), (13.7, None, None)] | 16 | 14 | 14 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1ccc(C)cc1 | 14 | 14 | [0.15105939 0.09746094 0.28582536 0.2046875 ] | [0.14691699 0.23632814 0.84891508 0.55468754] | 1H NMR | 400 MHz | CDCl3 | 8.52 (dd, J = 4.7, 1.7 Hz, 1H), 7.68-7.65 (m, 2H), 7.41 (dd, J = 7.8, 4.7 Hz, 1H), 7.22 (m, 4H), 3.36 (td, J = 7.1, 6.0 Hz, 2H), 2.39 (s, 3H), 1.61-1.48 (m, 2H), 1.44-1.27 (m, 2H), 0.92 (t, J = 7.1 Hz, 3H) | null | [('dd', ['4.7Hz', '1.7Hz'], '1H', 8.52, 8.52), ('m', [], '2H', 7.68, 7.65), ('dd', ['7.8Hz', '4.7Hz'], '1H', 7.41, 7.41), ('m', [], '4H', 7.22, 7.22), ('td', ['7.1Hz', '6.0Hz'], '2H', 3.36, 3.36), ('s', [], '3H', 2.39, 2.39), ('m', [], '2H', 1.61, 1.48), ('m', [], '2H', 1.44, 1.27), ('t', ['7.1Hz'], '3H', 0.92, 0.92)] | 20 | 11 | 20 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1ccc(C)cc1 | 14 | 14 | [0.15105939 0.09746094 0.28582536 0.2046875 ] | [0.14691699 0.23632814 0.84891508 0.55468754] | 13C NMR | 100 MHz | CDCl3 | 165.1 (Cq), 148.3 (Cq), 146.6 (CH), 139.9 (CH), 138.1 (Cq), 137.1 (Cq), 136.5 (Cq), 128.6 (CH), 128.2 (CH), 124.9 (CH), 39.1 (CH2), 31.6 (CH2), 21.2 (CH3), 20.1 (CH2), 13.7 (CH3) | null | [(165.1, None, None), (148.3, None, None), (146.6, None, None), (139.9, None, None), (138.1, None, None), (137.1, None, None), (136.5, None, None), (128.6, None, None), (128.2, None, None), (124.9, None, None), (39.1, None, None), (31.6, None, None), (21.2, None, None), (20.1, None, None), (13.7, None, None)] | 17 | 15 | 15 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1ccc(C(C)(C)C)cc1 | 14 | 14 | [0.15078323 0.62421879 0.2861015 0.73125003] | [0.1474693 0.75039064 0.84891508 0.90312503] | 1H NMR | 400 MHz | CDCl3 | 8.52 (dd, J = 4.6, 1.7 Hz, 1H), 7.68-7.65 (m, 2H), 7.48-7.37 (m, 3H), 7.32-7.25 (m, 2H), 3.36 (td, J = 7.2, 6.0 Hz, 2H), 1.59-1.48 (m, 2H), 1.41-1.31 (m, 11H), 0.92 (t, J = 7.2 Hz, 3H) | null | [('dd', ['4.6Hz', '1.7Hz'], '1H', 8.52, 8.52), ('m', [], '2H', 7.68, 7.65), ('m', [], '3H', 7.48, 7.37), ('m', [], '2H', 7.32, 7.25), ('td', ['7.2Hz', '6.0Hz'], '2H', 3.36, 3.36), ('m', [], '2H', 1.59, 1.48), ('m', [], '11H', 1.41, 1.31), ('t', ['7.2Hz'], '3H', 0.92, 0.92)] | 26 | 11 | 26 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1ccc(C(C)(C)C)cc1 | 14 | 14 | [0.15078323 0.62421879 0.2861015 0.73125003] | [0.1474693 0.75039064 0.84891508 0.90312503] | 13C NMR | 100 MHz | CDCl3 | 165.2 (Cq), 150.1 (Cq), 148.2 (Cq), 146.6 (CH), 140.1 (CH), 137.9 (Cq), 136.3 (Cq), 128.1 (CH), 124.9 (CH), 124.8 (CH), 39.1 (CH2), 34.5 (Cq), 31.5 (CH2), 31.3 (CH3), 20.1 (CH2), 13.7 (CH3) | null | [(165.2, None, None), (150.1, None, None), (148.2, None, None), (146.6, None, None), (140.1, None, None), (137.9, None, None), (136.3, None, None), (128.1, None, None), (124.9, None, None), (124.8, None, None), (39.1, None, None), (34.5, None, None), (31.5, None, None), (31.3, None, None), (20.1, None, None), (13.7, No... | 20 | 16 | 16 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1ccc(-c2ccccc2)cc1 | 15 | 15 | [0.15105939 0.3152344 0.28582536 0.42226564] | [0.1474693 0.45312504 0.84946742 0.80078132] | 1H NMR | 400 MHz | CDCl3 | 8.56 (dd, J = 4.7, 1.7 Hz, 1H), 7.78 (sbr, 1H), 7.72 (dd, J = 7.8, 1.7 Hz, 1H), 7.68-7.60 (m, 4H), 7.49-7.39 (m, 5H), 7.38-7.31 (m, 1H), 3.39 (td, J = 7.2, 6.0 Hz, 2H), 1.62-1.51 (m, 2H), 1.46-1.30 (m, 2H), 0.93 (t, J = 7.2 Hz, 3H) | null | [('dd', ['4.7Hz', '1.7Hz'], '1H', 8.56, 8.56), ('brs', [], '1H', 7.78, 7.78), ('dd', ['7.8Hz', '1.7Hz'], '1H', 7.72, 7.72), ('m', [], '4H', 7.68, 7.6), ('m', [], '5H', 7.49, 7.39), ('m', [], '1H', 7.38, 7.31), ('td', ['7.2Hz', '6.0Hz'], '2H', 3.39, 3.39), ('m', [], '2H', 1.62, 1.51), ('m', [], '2H', 1.46, 1.3), ('t', [... | 22 | 13 | 22 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1ccc(-c2ccccc2)cc1 | 15 | 15 | [0.15105939 0.3152344 0.28582536 0.42226564] | [0.1474693 0.45312504 0.84946742 0.80078132] | 13C NMR | 100 MHz | CDCl3 | 165.0 (Cq), 148.1 (Cq), 146.9 (CH), 140.8 (Cq), 140.2 (Cq), 140.1 (CH), 138.5 (Cq), 137.9 (Cq), 128.9 (CH), 128.7 (CH), 127.2 (CH), 127.1 (CH), 126.6 (CH), 125.1 (CH), 39.2 (CH2), 31.6 (CH2), 20.2 (CH2), 13.8 (CH3) | null | [(165.0, None, None), (148.1, None, None), (146.9, None, None), (140.8, None, None), (140.2, None, None), (140.1, None, None), (138.5, None, None), (137.9, None, None), (128.9, None, None), (128.7, None, None), (127.2, None, None), (127.1, None, None), (126.6, None, None), (125.1, None, None), (39.2, None, None), (31.6... | 22 | 18 | 18 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1ccc(F)cc1 | 16 | 16 | [0.15105939 0.09746094 0.28582536 0.20488282] | [0.1474693 0.23652344 0.84891508 0.60859379] | 1H NMR | 300 MHz | CDCl3 | 8.52 (dd, J = 4.7, 1.7 Hz, 1H), 7.82 (sbr, 1H), 7.62 (dd, J = 7.8, 1.7 Hz, 1H), 7.41 (dd, J = 7.8, 4.7 Hz, 1H), 7.33-7.19 (m, 2H), 7.15-6.95 (m, 2H), 3.33 (td, J = 7.1, 6.0 Hz, 2H), 1.62-1.46 (m, 2H), 1.43-1.25 (m, 2H), 0.90 (t, J = 7.1 Hz, 3H) | null | [('dd', ['4.7Hz', '1.7Hz'], '1H', 8.52, 8.52), ('brs', [], '1H', 7.82, 7.82), ('dd', ['7.8Hz', '1.7Hz'], '1H', 7.62, 7.62), ('dd', ['7.8Hz', '4.7Hz'], '1H', 7.41, 7.41), ('m', [], '2H', 7.33, 7.19), ('m', [], '2H', 7.15, 6.95), ('td', ['7.1Hz', '6.0Hz'], '2H', 3.33, 3.33), ('m', [], '2H', 1.62, 1.46), ('m', [], '2H', 1... | 17 | 10 | 17 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1ccc(F)cc1 | 16 | 16 | [0.15105939 0.09746094 0.28582536 0.20488282] | [0.1474693 0.23652344 0.84891508 0.60859379] | 19F NMR | 282 MHz | CDCl3 | -115.18 | null | [(-115.18, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1ccc(N(C)C)cc1 | 16 | 16 | [0.1502309 0.65546879 0.2861015 0.76328131] | [0.14691699 0.79375003 0.84946742 0.89218756] | 1H NMR | 400 MHz | CDCl3 | 8.47 (dd, J = 4.6, 1.7 Hz, 1H), 7.68 (dd, J = 7.8, 1.7 Hz, 1H), 7.43 (sbr, 1H), 7.37 (dd, J = 7.8, 4.6 Hz, 1H), 7.24 (d, J = 8.9 Hz, 2H), 6.76 (d, J = 8.9 Hz, 2H), 3.37 (td, J = 7.1, 6.0 Hz, 2H), 2.98 (s, 6H), 1.61-1.46 (m, 2H), 1.42-1.27 (m, 2H), 0.91 (t, J = 7.1 Hz, 3H) | null | [('dd', ['4.6Hz', '1.7Hz'], '1H', 8.47, 8.47), ('dd', ['7.8Hz', '1.7Hz'], '1H', 7.68, 7.68), ('brs', [], '1H', 7.43, 7.43), ('dd', ['7.8Hz', '4.6Hz'], '1H', 7.37, 7.37), ('d', ['8.9Hz'], '2H', 7.24, 7.24), ('d', ['8.9Hz'], '2H', 6.76, 6.76), ('td', ['7.1Hz', '6.0Hz'], '2H', 3.37, 3.37), ('s', [], '6H', 2.98, 2.98), ('m... | 23 | 11 | 23 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1ccc(N(C)C)cc1 | 16 | 16 | [0.1502309 0.65546879 0.2861015 0.76328131] | [0.14691699 0.79375003 0.84946742 0.89218756] | 13C NMR | 101 MHz | CDCl3 | 165.9 (Cq), 150.0 (Cq), 148.7 (Cq), 146.0 (CH), 139.7 (CH), 138.0 (Cq), 129.3 (CH), 126.7 (Cq), 124.8 (CH), 111.9 (CH), 40.4 (CH3), 39.2 (CH2), 31.6 (CH2), 20.1 (CH2), 13.8 (CH3) | null | [(165.9, None, None), (150.0, None, None), (148.7, None, None), (146.0, None, None), (139.7, None, None), (138.0, None, None), (129.3, None, None), (126.7, None, None), (124.8, None, None), (111.9, None, None), (40.4, None, None), (39.2, None, None), (31.6, None, None), (20.1, None, None), (13.8, None, None)] | 18 | 15 | 15 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1cccc(OC)c1 | 17 | 17 | [0.1516117 0.37246095 0.34133345 0.46640627] | [0.1474693 0.49453126 0.84891508 0.84296879] | 1H NMR | 400 MHz | CDCl3 | 8.53 (dd, J = 4.7, 1.7 Hz, 1H), 7.67 (dd, J = 7.8, 1.7 Hz, 1H), 7.62 (sbr, 1H), 7.41 (dd, J = 7.8, 4.7 Hz, 1H), 7.33-7.29 (m, 1H), 6.99-6.80 (m, 3H), 3.81 (s, 3H), 3.35 (td, J = 7.2, 6.0 Hz, 2H), 1.60-1.48 (m, 2H), 1.41-1.30 (m, 2H), 0.91 (t, J = 7.2 Hz, 3H) | null | [('dd', ['4.7Hz', '1.7Hz'], '1H', 8.53, 8.53), ('dd', ['7.8Hz', '1.7Hz'], '1H', 7.67, 7.67), ('brs', [], '1H', 7.62, 7.62), ('dd', ['7.8Hz', '4.7Hz'], '1H', 7.41, 7.41), ('m', [], '1H', 7.33, 7.29), ('m', [], '3H', 6.99, 6.8), ('s', [], '3H', 3.81, 3.81), ('td', ['7.2Hz', '6.0Hz'], '2H', 3.35, 3.35), ('m', [], '2H', 1.... | 20 | 13 | 20 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1cccc(OC)c1 | 17 | 17 | [0.1516117 0.37246095 0.34133345 0.46640627] | [0.1474693 0.49453126 0.84891508 0.84296879] | 13C NMR | 100 MHz | CDCl3 | 165.0 (Cq), 159.1 (Cq), 148.5 (Cq), 146.9 (CH), 140.8 (Cq), 139.7 (CH), 137.8 (Cq), 128.8 (CH), 124.8 (CH), 120.9 (CH), 114.1 (CH), 112.8 (CH), 55.1 (CH3), 39.1 (CH2), 31.6 (CH2), 20.1 (CH2), 13.7 (CH3) | null | [(165.0, None, None), (159.1, None, None), (148.5, None, None), (146.9, None, None), (140.8, None, None), (139.7, None, None), (137.8, None, None), (128.8, None, None), (124.8, None, None), (120.9, None, None), (114.1, None, None), (112.8, None, None), (55.1, None, None), (39.1, None, None), (31.6, None, None), (20.1, ... | 17 | 17 | 17 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1cccc(F)c1 | 18 | 18 | [0.15105939 0.08828126 0.31233668 0.17578127] | [0.1474693 0.19804689 0.84946742 0.57343754] | 1H NMR | 400 MHz | CDCl3 | 8.56 (d, J = 4.6 Hz, 1H), 7.82 (sbr, 1H), 7.64 (dd, J = 7.7, 1.2 Hz, 1H), 7.44 (dd, J = 7.7, 4.6 Hz, 1H), 7.35 (m, 1H), 7.14-6.95 (m, 3H), 3.35 (td, J = 7.3, 6.3 Hz, 2H), 1.60-1.53 (m, 2H), 1.44-1.31 (m, 2H), 0.92 (t, J = 7.3 Hz, 3H) | null | [('d', ['4.6Hz'], '1H', 8.56, 8.56), ('brs', [], '1H', 7.82, 7.82), ('dd', ['7.7Hz', '1.2Hz'], '1H', 7.64, 7.64), ('dd', ['7.7Hz', '4.6Hz'], '1H', 7.44, 7.44), ('m', [], '1H', 7.35, 7.35), ('m', [], '3H', 7.14, 6.95), ('td', ['7.3Hz', '6.3Hz'], '2H', 3.35, 3.35), ('m', [], '2H', 1.6, 1.53), ('m', [], '2H', 1.44, 1.31),... | 17 | 12 | 17 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1cccc(F)c1 | 18 | 18 | [0.15105939 0.08828126 0.31233668 0.17578127] | [0.1474693 0.19804689 0.84946742 0.57343754] | 19F NMR | 282 MHz | CDCl3 | -115.17 | null | [(-115.17, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1ccc2ccccc2c1 | 18 | 18 | [0.15105939 0.63828131 0.30543268 0.75390632] | [0.14691699 0.78125007 0.84836274 0.90625007] | 1H NMR | 400 MHz | CDCl3 | 8.59 (dd, J = 4.7, 1.6 Hz, 1H), 7.89-7.70 (m, 6H), 7.51-7.41 (m, 4H), 3.35 (td, J = 7.2, 6.1 Hz, 2H), 1.60-1.49 (m, 2H), 1.41-1.28 (m, 2H), 0.90 (t, J = 7.2 Hz, 3H) | null | [('dd', ['4.7Hz', '1.6Hz'], '1H', 8.59, 8.59), ('m', [], '6H', 7.89, 7.7), ('m', [], '4H', 7.51, 7.41), ('td', ['7.2Hz', '6.1Hz'], '2H', 3.35, 3.35), ('m', [], '2H', 1.6, 1.49), ('m', [], '2H', 1.41, 1.28), ('t', ['7.2Hz'], '3H', 0.9, 0.9)] | 20 | 15 | 20 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1ccc2ccccc2c1 | 18 | 18 | [0.15105939 0.63828131 0.30543268 0.75390632] | [0.14691699 0.78125007 0.84836274 0.90625007] | 13C NMR | 100 MHz | CDCl3 | 165.0 (Cq), 148.2 (Cq), 147.0 (CH), 140.4 (CH), 138.2 (Cq), 137.4 (Cq), 133.2 (Cq), 132.7 (Cq), 128.1 (CH), 127.7 (CH), 127.3 (CH), 127.0 (CH), 126.6 (CH), 126.1 (CH), 126.0 (CH), 125.1 (CH), 39.1 (CH2), 31.6 (CH2), 20.1 (CH2), 13.7 (CH3) | null | [(165.0, None, None), (148.2, None, None), (147.0, None, None), (140.4, None, None), (138.2, None, None), (137.4, None, None), (133.2, None, None), (132.7, None, None), (128.1, None, None), (127.7, None, None), (127.3, None, None), (127.0, None, None), (126.6, None, None), (126.1, None, None), (126.0, None, None), (125... | 20 | 20 | 20 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1ccsc1 | 19 | 19 | [0.15078323 0.33828126 0.2861015 0.41914063] | [0.14691699 0.44531254 0.84946742 0.79218754] | 1H NMR | 300 MHz | CDCl3 | 8.52 (dd, J = 4.7, 1.7 Hz, 1H), 7.74 (dd, J = 7.8, 1.7 Hz, 1H), 7.62 (sbr, 1H), 7.41 (dd, J = 7.8, 4.7 Hz, 1H), 7.34 (dd, J = 4.9, 3.0 Hz, 1H), 7.30 (dd, J = 3.0, 1.4 Hz, 1H), 7.17 (dd, J = 4.9, 1.4 Hz, 1H), 3.38 (td, J = 7.1, 6.0 Hz, 2H), 1.65-1.47 (m, 2H), 1.44-1.29 (m, 2H), 0.93 (t, J = 7.1 Hz, 3H) | null | [('dd', ['4.7Hz', '1.7Hz'], '1H', 8.52, 8.52), ('dd', ['7.8Hz', '1.7Hz'], '1H', 7.74, 7.74), ('brs', [], '1H', 7.62, 7.62), ('dd', ['7.8Hz', '4.7Hz'], '1H', 7.41, 7.41), ('dd', ['4.9Hz', '3.0Hz'], '1H', 7.34, 7.34), ('dd', ['3.0Hz', '1.4Hz'], '1H', 7.3, 7.3), ('dd', ['4.9Hz', '1.4Hz'], '1H', 7.17, 7.17), ('td', ['7.1Hz... | 16 | 11 | 16 |
10.1021_acscatal.8b00166 | CCCCNC(=O)c1ncccc1-c1ccsc1 | 19 | 19 | [0.15078323 0.33828126 0.2861015 0.41914063] | [0.14691699 0.44531254 0.84946742 0.79218754] | 13C NMR | 126 MHz | CDCl3 | 165.1 (Cq), 148.3 (Cq), 146.8 (CH), 139.9 (CH), 139.3 (Cq), 132.8 (Cq), 128.9 (CH), 125.0 (CH), 124.5 (CH), 122.8 (CH), 39.3 (CH2), 31.7 (CH2), 20.3 (CH2), 13.9 (CH3) | null | [(165.1, None, None), (148.3, None, None), (146.8, None, None), (139.9, None, None), (139.3, None, None), (132.8, None, None), (128.9, None, None), (125.0, None, None), (124.5, None, None), (122.8, None, None), (39.3, None, None), (31.7, None, None), (20.3, None, None), (13.9, None, None)] | 14 | 14 | 14 |
10.1021_acscatal.8b00166 | Cc1cc(C)c(-c2cccnc2C(=O)NC(C)c2ccccc2)c(C)c1 | 20 | 20 | [0.15216403 0.09355469 0.36315008 0.20703127] | [0.1474693 0.23593752 0.84836274 0.63750003] | 1H NMR | 400 MHz | CDCl3 | 8.58 (dd, J = 4.5, 1.8 Hz, 1H), 8.20 (d, J = 8.7, 1H), 7.53 (dd, J = 7.7, 1.8 Hz, 1H), 7.48 (dd, J = 7.7, 4.5 Hz, 1H), 7.37-7.29 (m, 4H), 7.28-7.21 (m, 1H), 6.97-6.89 (m, 2H), 5.22 (dq, J = 8.7, 6.9 Hz, 1H), 2.33 (s, 3H), 1.94 (s, 3H), 1.87 (s, 3H), 1.54 (d, J = 6.9 Hz, 3H) | null | [('dd', ['4.5Hz', '1.8Hz'], '1H', 8.58, 8.58), ('d', "['8.7Hz']", '1H', 8.2, 8.2), ('dd', ['7.7Hz', '1.8Hz'], '1H', 7.53, 7.53), ('dd', ['7.7Hz', '4.5Hz'], '1H', 7.48, 7.48), ('m', [], '4H', 7.37, 7.29), ('m', [], '1H', 7.28, 7.21), ('m', [], '2H', 6.97, 6.89), ('dq', ['8.7Hz', '6.9Hz'], '1H', 5.22, 5.22), ('s', [], '3... | 24 | 12 | 24 |
10.1021_acscatal.8b00166 | Cc1cc(C)c(-c2cccnc2C(=O)NC(C)c2ccccc2)c(C)c1 | 20 | 20 | [0.15216403 0.09355469 0.36315008 0.20703127] | [0.1474693 0.23593752 0.84836274 0.63750003] | 13C NMR | 100 MHz | CDCl3 | 163.3 (Cq), 147.8 (Cq), 146.8 (CH), 143.5 (Cq), 140.4 (CH), 137.2 (Cq), 136.5 (Cq), 136.3 (Cq), 134.4 (Cq), 134.4 (Cq), 128.5 (CH), 128.0 (CH), 127.1 (CH), 126.2 (CH), 125.7 (CH), 48.2 (CH3), 22.1 (CH), 21.2 (CH3), 20.7 (CH3), 20.7 (CH3) | null | [(163.3, None, None), (147.8, None, None), (146.8, None, None), (143.5, None, None), (140.4, None, None), (137.2, None, None), (136.5, None, None), (136.3, None, None), (134.4, None, None), (134.4, None, None), (128.5, None, None), (128.0, None, None), (127.1, None, None), (126.2, None, None), (125.7, None, None), (48.... | 23 | 18 | 20 |
10.1021_acscatal.8b00166 | O(c1ccc(-c2cccnc2C(=O)N[C@@H](C)c2c(C)cccc2C)cc1)C | 21 | 21 | [0.15078323 0.09355469 0.32448772 0.20898439] | [0.14691699 0.27441408 0.84836274 0.56796877] | 1H NMR | 400 MHz | CDCl3 | 8.50 (dd, J = 4.7, 1.7 Hz, 1H), 8.26 (sbr, 1H), 7.63 (dd, J = 7.8, 1.7 Hz, 1H), 7.38 (dd, J = 7.8, 4.7 Hz, 1H), 7.22 (d, J = 8.9 Hz, 2H), 7.07-6.93 (m, 3H), 6.88 (d, J = 8.8 Hz, 2H), 5.63 (dq, J = 8.2, 7.2 Hz, 1H), 3.82 (s, 3H), 2.47 (s, 6H), 1.55 (d, J = 7.2 Hz, 3H) | null | [('dd', ['4.7Hz', '1.7Hz'], '1H', 8.5, 8.5), ('brs', [], '1H', 8.26, 8.26), ('dd', ['7.8Hz', '1.7Hz'], '1H', 7.63, 7.63), ('dd', ['7.8Hz', '4.7Hz'], '1H', 7.38, 7.38), ('d', ['8.9Hz'], '2H', 7.22, 7.22), ('m', [], '3H', 7.07, 6.93), ('d', ['8.8Hz'], '2H', 6.88, 6.88), ('dq', ['8.2Hz', '7.2Hz'], '1H', 5.63, 5.63), ('s',... | 24 | 12 | 24 |
10.1021_acscatal.8b00166 | O(c1ccc(-c2cccnc2C(=O)N[C@@H](C)c2c(C)cccc2C)cc1)C | 21 | 21 | [0.15078323 0.09355469 0.32448772 0.20898439] | [0.14691699 0.27441408 0.84836274 0.56796877] | 13C NMR | 101 MHz | CDCl3 | 164.2 (Cq), 159.1 (Cq), 148.3 (Cq), 146.5 (CH), 140.0 (CH), 139.2 (Cq), 137.6 (Cq), 135.6 (Cq), 131.4 (Cq), 129.7 (CH), 129.4 (CH), 126.7 (CH), 124.9 (CH), 113.4 (CH), 55.1 (CH3), 45.4 (CH3), 21.1 (CH), 19.8 (CH3) | null | [(164.2, None, None), (159.1, None, None), (148.3, None, None), (146.5, None, None), (140.0, None, None), (139.2, None, None), (137.6, None, None), (135.6, None, None), (131.4, None, None), (129.7, None, None), (129.4, None, None), (126.7, None, None), (124.9, None, None), (113.4, None, None), (55.1, None, None), (45.4... | 23 | 18 | 18 |
10.1021_acscatal.8b00166 | O(c1ccc(-c2cccn3c(-c4ccccc4F)ncc23)cc1)C | 22 | 22 | [0.15050707 0.63203129 0.2689796 0.78515632] | [0.14802163 0.81093751 0.84946742 0.90781256] | 1H NMR | 400 MHz | CDCl3 | 7.79-7.73 (m, 2H), 7.72 (d, J = 1.0 Hz, 1H), 7.67 (d, J = 8.8 Hz, 2H), 7.48 (m, 1H), 7.33 (m, 1H), 7.29-7.21 (m, 1H), 7.05 (d, J = 8.8 Hz, 2H), 6.77 (dd, J = 6.7, 0.9 Hz, 1H), 6.72-6.65 (m, 1H), 3.89 (s, 3H) | null | [('m', [], '2H', 7.79, 7.73), ('d', ['1.0Hz'], '1H', 7.72, 7.72), ('d', ['8.8Hz'], '2H', 7.67, 7.67), ('m', [], '1H', 7.48, 7.48), ('m', [], '1H', 7.33, 7.33), ('m', [], '1H', 7.29, 7.21), ('d', ['8.8Hz'], '2H', 7.05, 7.05), ('dd', ['6.7Hz', '0.9Hz'], '1H', 6.77, 6.77), ('m', [], '1H', 6.72, 6.65), ('s', [], '3H', 3.89... | 15 | 11 | 15 |
10.1002_anie.202414534 | c1ccc2cc(Oc3ccc4ccccc4n3)ccc2c1 | 2 | 2 | [0.75726109 0.18486329 0.8826287 0.23789065] | [0.11475184 0.09340821 0.88313423 0.16093751] | 13C NMR | 100.6 MHz | not_known | 161.9, 151.8, 146.6, 140.0, 134.4, 131.2, 130.0, 129.5, 128.1, 127.9, 127.7, 127.5, 126.5, 125.9, 125.3, 125.1, 121.9, 117.8, 112.9 | null | [(161.9, None, None), (151.8, None, None), (146.6, None, None), (140.0, None, None), (134.4, None, None), (131.2, None, None), (130.0, None, None), (129.5, None, None), (128.1, None, None), (127.9, None, None), (127.7, None, None), (127.5, None, None), (126.5, None, None), (125.9, None, None), (125.3, None, None), (125... | 19 | 19 | 19 |
10.1002_anie.202414534 | F[B-]1(F)C2=C(C=CC3=CC=CC=C32)OC2=CC=C3C=CC=CC3=[N+]12 | 4 | 4 | [0.75119487 0.23828127 0.87656258 0.29101564] | [0.11525736 0.09316407 0.8826287 0.21367189] | 11B NMR | 128.4 MHz | not_known | 4.5 (m) | null | [(4.5, None, None)] | 1 | 1 | 1 |
10.1002_anie.202414534 | F[B-]1(F)C2=C(C=CC3=CC=CC=C32)OC2=CC=C3C=CC=CC3=[N+]12 | 4 | 4 | [0.75119487 0.23828127 0.87656258 0.29101564] | [0.11525736 0.09316407 0.8826287 0.21367189] | 13C NMR | 100.6 MHz | not_known | 158.2, 150.5, 144.6, 138.6, 135.5, 132.7, 131.9, 130.4, 129.3, 128.7, 128.3, 127.2, 127.0, 125.6, 125.6, 124.9, 115.7, 114.6 | null | [(158.2, None, None), (150.5, None, None), (144.6, None, None), (138.6, None, None), (135.5, None, None), (132.7, None, None), (131.9, None, None), (130.4, None, None), (129.3, None, None), (128.7, None, None), (128.3, None, None), (127.2, None, None), (127.0, None, None), (125.6, None, None), (125.6, None, None), (124... | 19 | 19 | 18 |
10.1002_anie.202414534 | F[B-]1(F)C2=C(C=CC3=CC=CC=C32)OC2=CC=C3C=CC=CC3=[N+]12 | 4 | 4 | [0.75119487 0.23828127 0.87656258 0.29101564] | [0.11525736 0.09316407 0.8826287 0.21367189] | 19F NMR | 376.4 MHz | not_known | -131.1 (m) | null | [(-131.1, None, None)] | 2 | 1 | 1 |
10.1021_ol302432d | C[C@@]12CCC3(C=C1CCC2=O)OCCO3 | 2 | 2 | [0.5777262 0.12861329 0.67493444 0.18173828] | [0.14802163 0.24257814 0.84891508 0.53046879] | 1H NMR | 400 MHz | CDCl3 | 1.11 (s, 3H), 1.59-1.67 (m, 1H), 1.73-1.78 (m, 1H), 1.82-1.90 (m, 2H), 2.19-2.29 (m, 1H), 2.47-2.57 (m, 2H), 2.62-2.72 (m, 1H), 3.82-3.87 (m, 1H), 3.91-4.01 (m, 3H), 5.44 (s, 1H) | null | [('s', [], '3H', 1.11, 1.11), ('m', [], '1H', 1.67, 1.59), ('m', [], '1H', 1.78, 1.73), ('m', [], '2H', 1.9, 1.82), ('m', [], '1H', 2.29, 2.19), ('m', [], '2H', 2.57, 2.47), ('m', [], '1H', 2.72, 2.62), ('m', [], '1H', 3.87, 3.82), ('m', [], '3H', 4.01, 3.91), ('s', [], '1H', 5.44, 5.44)] | 16 | 7 | 16 |
10.1021_ol302432d | C[C@@]12CCC3(C=C1CCC2=O)OCCO3 | 2 | 2 | [0.5777262 0.12861329 0.67493444 0.18173828] | [0.14802163 0.24257814 0.84891508 0.53046879] | 13C NMR | 100 MHz | CDCl3 | 20.2, 26.2, 28.2, 30.1, 36.4, 47.9, 64.4, 64.8, 106.2, 120.8, 148.9, 218.4 | null | [(20.2, None, None), (26.2, None, None), (28.2, None, None), (30.1, None, None), (36.4, None, None), (47.9, None, None), (64.4, None, None), (64.8, None, None), (106.2, None, None), (120.8, None, None), (148.9, None, None), (218.4, None, None)] | 12 | 11 | 12 |
10.1021_ol302432d | CCOC(=O)/C=C1\CCC2=CC(=O)CC[C@@]21C | 2 | 2 | [0.57330763 0.73125003 0.71249218 0.78125007] | [0.14912627 0.81406256 0.84836274 0.91093753] | 1H NMR | 400 MHz | CDCl3 | 1.15 (t, J = 7.2 Hz, 3H), 1.20 (s, 3H), 1.77-1.85 (m, 1H), 1.99-2.05 (m, 1H), 2.24-2.33 (m, 1H), 2.39-2.52 (m, 2H), 2.63-2.73 (m, 1H), 2.84-2.94 (m, 1H), 3.06-3.15 (m, 1H), 4.03 (q, J = 7.2 Hz, 2H), 5.57 (t, J = 2.4 Hz, 1H), 5.72 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.15, 1.15), ('s', [], '3H', 1.2, 1.2), ('m', [], '1H', 1.85, 1.77), ('m', [], '1H', 2.05, 1.99), ('m', [], '1H', 2.33, 2.24), ('m', [], '2H', 2.52, 2.39), ('m', [], '1H', 2.73, 2.63), ('m', [], '1H', 2.94, 2.84), ('m', [], '1H', 3.15, 3.06), ('q', ['7.2Hz'], '2H', 4.03, 4.03), ('t', ['2.4Hz'], ... | 18 | 9 | 18 |
10.1021_ol302432d | CCOC(=O)/C=C1\CCC2=CC(=O)CC[C@@]21C | 2 | 2 | [0.57330763 0.73125003 0.71249218 0.78125007] | [0.14912627 0.81406256 0.84836274 0.91093753] | 13C NMR | 100 MHz | CDCl3 | 14.0, 25.2, 29.1, 29.3, 33.2 (2C), 46.6, 59.6, 111.9, 121.6, 166.2, 171.0, 173.4, 198.0 | null | [(14.0, None, None), (25.2, None, None), (29.1, None, None), (29.3, None, None), (33.2, None, None), (46.6, None, None), (59.6, None, None), (111.9, None, None), (121.6, None, None), (166.2, None, None), (171.0, None, None), (173.4, None, None), (198.0, None, None)] | 14 | 14 | 13 |
10.1021_acs.orglett.2c00254 | C(=O)(O)C1=C(Br)c2cc(OC)ccc2CC1 | 5 | 5 | [0.15188787 0.15039063 0.35127521 0.20664063] | [0.1474693 0.22324219 0.84781045 0.37714844] | 1H NMR | 500 MHz | DMSO-d6 | 13.24 (s, 1H), 7.17 (d, J = 2.5 Hz, 1H), 7.14 (d, J = 8.0 Hz, 1H), 6.88 (dd, J = 8.0 Hz , 2.5 Hz , 1H), 3.76 (s, 3H), 2.75-2.72 (m, 2H), 2.56-2.53 (m, 2H) | null | [('s', [], '1H', 13.24, 13.24), ('d', ['2.5Hz'], '1H', 7.17, 7.17), ('d', ['8.0Hz'], '1H', 7.14, 7.14), ('dd', ['8.0Hz', '2.5Hz'], '1H', 6.88, 6.88), ('s', [], '3H', 3.76, 3.76), ('m', [], '2H', 2.75, 2.72), ('m', [], '2H', 2.56, 2.53)] | 11 | 7 | 11 |
10.1021_acs.orglett.2c00254 | C(=O)(O)C1=C(Br)c2cc(OC)ccc2CC1 | 5 | 5 | [0.15188787 0.15039063 0.35127521 0.20664063] | [0.1474693 0.22324219 0.84781045 0.37714844] | 13C NMR | 125 MHz | DMSO-d6 | 168.7, 158.3, 134.2, 133.5, 128.6, 128.5, 120.6, 114.4, 113.8, 55.3, 27.8, 26.0 | null | [(168.7, None, None), (158.3, None, None), (134.2, None, None), (133.5, None, None), (128.6, None, None), (128.5, None, None), (120.6, None, None), (114.4, None, None), (113.8, None, None), (55.3, None, None), (27.8, None, None), (26.0, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.2c00254 | C(=O)(O)C1=C(Br)c2cccc(OC)c2CC1 | 5 | 5 | [0.15078323 0.63046881 0.30156646 0.70781253] | [0.14857395 0.72343753 0.84891508 0.87656256] | 1H NMR | 500 MHz | DMSO-d6 | 13.20 (s, 1H), 7.29-7.26 (m, 2H), 7.06-7.04 (m, 1H), 3.80 (s, 3H), 2.78-2.75 (m, 2H), 2.54-2.51 (m, 2H) | null | [('s', [], '1H', 13.2, 13.2), ('m', [], '2H', 7.29, 7.26), ('m', [], '1H', 7.06, 7.04), ('s', [], '3H', 3.8, 3.8), ('m', [], '2H', 2.78, 2.75), ('m', [], '2H', 2.54, 2.51)] | 11 | 7 | 11 |
10.1021_acs.orglett.2c00254 | C(=O)(O)C1=C(Br)c2cccc(OC)c2CC1 | 5 | 5 | [0.15078323 0.63046881 0.30156646 0.70781253] | [0.14857395 0.72343753 0.84891508 0.87656256] | 13C NMR | 125 MHz | DMSO-d6 | 168.7, 155.3, 133.5, 133.2, 127.2, 124.1, 120.7, 120.2, 112.4, 55.8, 26.8, 19.3 | null | [(168.7, None, None), (155.3, None, None), (133.5, None, None), (133.2, None, None), (127.2, None, None), (124.1, None, None), (120.7, None, None), (120.2, None, None), (112.4, None, None), (55.8, None, None), (26.8, None, None), (19.3, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.2c00254 | C(=O)(O)C1=C(Br)c2ccccc2OC1 | 6 | 6 | [0.15078323 0.09248048 0.30156646 0.15322267] | [0.14802163 0.16767579 0.84836274 0.31914065] | 1H NMR | 500 MHz | DMSO-d6 | 13.53 (s, 1H), 7.60 (d, J = 7.5 Hz, 1H), 7.36-7.33 (m, 1H), 7.10-7.07 (m, 1H), 6.92 (d, J = 8.0 Hz, 1H), 4.92 (s, 2H) | null | [('s', [], '1H', 13.53, 13.53), ('d', ['7.5Hz'], '1H', 7.6, 7.6), ('m', [], '1H', 7.36, 7.33), ('m', [], '1H', 7.1, 7.07), ('d', ['8.0Hz'], '1H', 6.92, 6.92), ('s', [], '2H', 4.92, 4.92)] | 7 | 6 | 7 |
10.1021_acs.orglett.2c00254 | C(=O)(O)C1=C(Br)c2ccccc2OC1 | 6 | 6 | [0.15078323 0.09248048 0.30156646 0.15322267] | [0.14802163 0.16767579 0.84836274 0.31914065] | 13C NMR | 125 MHz | DMSO-d6 | 164.8, 154.8, 132.6, 129.0, 124.9, 123.1, 122.5, 116.2, 66.8 | null | [(164.8, None, None), (154.8, None, None), (132.6, None, None), (129.0, None, None), (124.9, None, None), (123.1, None, None), (122.5, None, None), (116.2, None, None), (66.8, None, None)] | 10 | 10 | 9 |
10.1021_acs.orglett.2c00254 | C1(C(=O)O)=C(Br)c2cc(-c3ccccc3)ccc2CC1 | 6 | 6 | [0.15188787 0.56718753 0.33746722 0.62343751] | [0.1474693 0.63984379 0.84836274 0.82109378] | 1H NMR | 500 MHz | DMSO-d6 | 13.29 (s, 1H),7.87 (s, 1H), 7.63 (d, J = 7.5 Hz, 2H), 7.58 (d, J = 7.5 Hz, 1H), 7.47 (t, J = 7.5 Hz, 2H), 7.39-7.36 (m, 1H), 7.32 (d, J = 7.5 Hz, 1H), 2.86 (d, J = 7.5 Hz, 2H), 2.63-2.59 (m, 2H) | null | [('s', [], '1H', 13.29, 13.29), ('s', [], '1H', 7.87, 7.87), ('d', ['7.5Hz'], '2H', 7.63, 7.63), ('d', ['7.5Hz'], '1H', 7.58, 7.58), ('t', ['7.5Hz'], '2H', 7.47, 7.47), ('m', [], '1H', 7.39, 7.36), ('d', ['7.5Hz'], '1H', 7.32, 7.32), ('d', ['7.5Hz'], '2H', 2.86, 2.86), ('m', [], '2H', 2.63, 2.59)] | 13 | 9 | 13 |
10.1021_acs.orglett.2c00254 | C1(C(=O)O)=C(Br)c2cc(-c3ccccc3)ccc2CC1 | 6 | 6 | [0.15188787 0.56718753 0.33746722 0.62343751] | [0.1474693 0.63984379 0.84836274 0.82109378] | 13C NMR | 125 MHz | DMSO-d6 | 168.6, 139.7, 139.1, 135.8, 134.0, 132.9, 129.0, 128.2, 127.8, 127.7, 126.6, 125.8, 120.8, 27.3, 26.5 | null | [(168.6, None, None), (139.7, None, None), (139.1, None, None), (135.8, None, None), (134.0, None, None), (132.9, None, None), (129.0, None, None), (128.2, None, None), (127.8, None, None), (127.7, None, None), (126.6, None, None), (125.8, None, None), (120.8, None, None), (27.3, None, None), (26.5, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.2c00254 | C(=O)(O)C1=C(Br)c2ccc(OC)cc2CC1 | 7 | 7 | [0.15188787 0.09238282 0.3507229 0.15312501] | [0.1474693 0.16777345 0.84725811 0.32050782] | 1H NMR | 500 MHz | DMSO-d6 | 12.96 (s, 1H), 7.58 (d, J = 9 Hz, 1H), 6.86-6.82 (m, 2H), 3.77 (s, 3H), 2.80-2.77 (m, 2H), 2.56-2.53 (m, 2H) | null | [('s', [], '1H', 12.96, 12.96), ('d', ['9Hz'], '1H', 7.58, 7.58), ('m', [], '2H', 6.86, 6.82), ('s', [], '3H', 3.77, 3.77), ('m', [], '2H', 2.8, 2.77), ('m', [], '2H', 2.56, 2.53)] | 11 | 7 | 11 |
10.1021_acs.orglett.2c00254 | C(=O)(O)C1=C(Br)c2ccc(OC)cc2CC1 | 7 | 7 | [0.15188787 0.09238282 0.3507229 0.15312501] | [0.1474693 0.16777345 0.84725811 0.32050782] | 13C NMR | 125 MHz | DMSO-d6 | 168.6, 160.3, 138.8, 130.1, 129.7, 125.5, 122.0, 113.2, 112.1, 55.4, 27.4, 27.3 | null | [(168.6, None, None), (160.3, None, None), (138.8, None, None), (130.1, None, None), (129.7, None, None), (125.5, None, None), (122.0, None, None), (113.2, None, None), (112.1, None, None), (55.4, None, None), (27.4, None, None), (27.3, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.2c00254 | N1(Cc2ccccc2)C(=O)c2cccc3c2C(C)(CC2=C3c3ccccc3CC2)C1=O | 7 | 7 | [0.15133554 0.61875006 0.34961824 0.70000003] | [0.14691699 0.71484382 0.84836274 0.86796878] | 1H NMR | 500 MHz | CDCl3 | 8.08 (d, J = 7.5 Hz, 1H), 7.84 (d, J = 7.5 Hz, 1H), 7.48 (d, J = 7.5 Hz, 1H), 7.44 (d, J = 7.5 Hz, 2H), 7.41 (t, J = 7.5 Hz, 1H), 7.30-7.27 (m, 2H), 7.27-7.21 (m, 4H), 5.23 (d, J = 5.0 Hz, 1H), 5.16 (d, J = 15.0 Hz, 1H), 2.85-2.74 (m, 4H), 2.51-2.44 (m, 1H), 2.33 (dd, J = 17.0 Hz, 5.0 Hz, 1H), 1.41 (s, 3H) | null | [('d', ['7.5Hz'], '1H', 8.08, 8.08), ('d', ['7.5Hz'], '1H', 7.84, 7.84), ('d', ['7.5Hz'], '1H', 7.48, 7.48), ('d', ['7.5Hz'], '2H', 7.44, 7.44), ('t', ['7.5Hz'], '1H', 7.41, 7.41), ('m', [], '2H', 7.3, 7.27), ('m', [], '4H', 7.27, 7.21), ('d', ['5.0Hz'], '1H', 5.23, 5.23), ('d', ['15.0Hz'], '1H', 5.16, 5.16), ('m', [],... | 23 | 15 | 23 |
10.1021_acs.orglett.2c00254 | N1(Cc2ccccc2)C(=O)c2cccc3c2C(C)(CC2=C3c3ccccc3CC2)C1=O | 7 | 7 | [0.15133554 0.61875006 0.34961824 0.70000003] | [0.14691699 0.71484382 0.84836274 0.86796878] | 13C NMR | 125 MHz | CDCl3 | 176.8, 164.3, 138.9, 137.2, 137.1, 136.7, 132.3, 131.7, 130.0, 128.6, 128.5, 127.9, 127.4, 127.2, 126.9, 126.7, 126.0, 124.3, 123.8, 43.4, 41.5, 36.9, 29.7, 28.4, 26.5 | null | [(176.8, None, None), (164.3, None, None), (138.9, None, None), (137.2, None, None), (137.1, None, None), (136.7, None, None), (132.3, None, None), (131.7, None, None), (130.0, None, None), (128.6, None, None), (128.5, None, None), (127.9, None, None), (127.4, None, None), (127.2, None, None), (126.9, None, None), (126... | 28 | 26 | 25 |
10.1021_acs.orglett.2c00254 | COc1ccc2c(c1)C1=C(CC2)CC2(C)C(=O)N(Cc3ccccc3)C(=O)c3cccc1c32 | 8 | 8 | [0.1502309 0.20195314 0.36784479 0.28320314] | [0.1474693 0.29843752 0.84891508 0.58750002] | 1H NMR | 500 MHz | CDCl3 | 8.11 (d, J = 8.0 Hz, 1H), 7.91 (d, J = 8.0 Hz, 1H), 7.48-7.45 (m, 3H), 7.35-7.32 (m, 2H), 7.29-7.26 (m, 1H), 7.22 (d, J = 8.5 Hz, 1H), 7.09 (d, J = 2.5 Hz, 1H), 6.81 (dd, J = 8.5 Hz, 2.5 Hz, 1H), 5.27 (d, J = 14.0 Hz, 1H), 5.20 (d, J = 13.5 Hz, 1H), 3.84 (s, 3H), 2.90-2.74 (m, 4H), 2.53-2.50 (m, 1H), 2.39-2.35 (m, 1H),... | null | [('d', ['8.0Hz'], '1H', 8.11, 8.11), ('d', ['8.0Hz'], '1H', 7.91, 7.91), ('m', [], '3H', 7.48, 7.45), ('m', [], '2H', 7.35, 7.32), ('m', [], '1H', 7.29, 7.26), ('d', ['8.5Hz'], '1H', 7.22, 7.22), ('d', ['2.5Hz'], '1H', 7.09, 7.09), ('dd', ['8.5Hz', '2.5Hz'], '1H', 6.81, 6.81), ('d', ['14.0Hz'], '1H', 5.27, 5.27), ('d',... | 25 | 15 | 25 |
10.1021_acs.orglett.2c00254 | COc1ccc2c(c1)C1=C(CC2)CC2(C)C(=O)N(Cc3ccccc3)C(=O)c3cccc1c32 | 8 | 8 | [0.1502309 0.20195314 0.36784479 0.28320314] | [0.1474693 0.29843752 0.84891508 0.58750002] | 13C NMR | 125 MHz | CDCl3 | 176.9, 164.4, 157.9, 139.0, 137.5, 137.1, 133.4, 131.7, 130.0, 129.4, 128.6, 128.5, 128.4, 127.4, 127.3, 127.0, 123.9, 111.3, 111.1, 55.4, 43.5, 41.5, 37.0, 30.2, 27.5, 26.5 | null | [(176.9, None, None), (164.4, None, None), (157.9, None, None), (139.0, None, None), (137.5, None, None), (137.1, None, None), (133.4, None, None), (131.7, None, None), (130.0, None, None), (129.4, None, None), (128.6, None, None), (128.5, None, None), (128.4, None, None), (127.4, None, None), (127.3, None, None), (127... | 29 | 27 | 26 |
10.1021_acs.orglett.2c00254 | COc1cccc2c1CCC1=C2c2cccc3c2C(C)(C1)C(=O)N(Cc1ccccc1)C3=O | 9 | 9 | [0.15050707 0.17490235 0.37751038 0.25546877] | [0.14802163 0.26914065 0.85112439 0.56132815] | 1H NMR | 500 MHz | CDCl3 | 8.08 (d, J = 7.5 Hz, 1H), 7.81 (d, J = 7.5 Hz, 1H), 7.44 (d, J = 7.0 Hz, 2H), 7.43-7.39 (m, 1H), 7.31-7.28 (m, 2H), 7.25-7.20 (m, 2H), 7.12 (d, J = 7.5 Hz, 1H), 6.86 (d, J = 8.5 Hz, 1H), 5.23 (d, J = 14.0 Hz, 1H), 5.16 (d, J = 14.0 Hz, 1H), 3.88 (s, 3H), 3.29-3.25 (m, 1H), 2.84 (d, J = 18.0 Hz, 1H), 2.79-2.75 (d, J = 1... | null | [('d', ['7.5Hz'], '1H', 8.08, 8.08), ('d', ['7.5Hz'], '1H', 7.81, 7.81), ('d', ['7.0Hz'], '2H', 7.44, 7.44), ('m', [], '1H', 7.43, 7.39), ('m', [], '2H', 7.31, 7.28), ('m', [], '2H', 7.25, 7.2), ('d', ['7.5Hz'], '1H', 7.12, 7.12), ('d', ['8.5Hz'], '1H', 6.86, 6.86), ('d', ['14.0Hz'], '1H', 5.23, 5.23), ('d', ['14.0Hz']... | 25 | 15 | 25 |
10.1021_acs.orglett.2c00254 | COc1cccc2c1CCC1=C2c2cccc3c2C(C)(C1)C(=O)N(Cc1ccccc1)C3=O | 9 | 9 | [0.15050707 0.17490235 0.37751038 0.25546877] | [0.14802163 0.26914065 0.85112439 0.56132815] | 13C NMR | 125 MHz | CDCl3 | 176.9, 164.4, 156.3, 138.9, 137.1, 133.6, 132.0, 130.3, 128.6, 128.4, 127.4, 127.2, 126.8, 126.2, 125.2, 123.8, 117.4, 109.5, 55.6, 43.4, 41.5, 37.0, 29.2, 26.4, 19.8 | null | [(176.9, None, None), (164.4, None, None), (156.3, None, None), (138.9, None, None), (137.1, None, None), (133.6, None, None), (132.0, None, None), (130.3, None, None), (128.6, None, None), (128.4, None, None), (127.4, None, None), (127.2, None, None), (126.8, None, None), (126.2, None, None), (125.2, None, None), (123... | 29 | 27 | 25 |
10.1021_acs.orglett.2c00254 | N1(Cc2ccccc2)C(=O)c2cccc3c2C(C)(CC2=C3CCCC2)C1=O | 10 | 10 | [0.15105939 0.17451173 0.31012739 0.25507813] | [0.1474693 0.26933595 0.85001971 0.53437504] | 1H NMR | 500 MHz | CDCl3 | 7.99 (d, J = 7.5 Hz, 1H), 7.43 (d, J = 7.0 Hz, 3H), 7.39-7.36 (m, 1H), 7.29 (t, J = 7.0 Hz, 2H), 7.24-7.22 (m, 1H), 5.21 (d, J = 14.0 Hz, 1H), 5.13 (d, J = 14.0 Hz, 1H), 2.60 (d, J = 17.0 Hz, 1H), 2.51-2.44 (m, 2H), 2.33-2.25 (m, 2H), 2.17 (d, J = 18.5 Hz, 1H), 1.97-1.94 (m, 1H), 1.87-1.84 (m, 1H), 1.71-1.64 (m, 1H), 1... | null | [('d', ['7.5Hz'], '1H', 7.99, 7.99), ('d', ['7.0Hz'], '3H', 7.43, 7.43), ('m', [], '1H', 7.39, 7.36), ('t', ['7.0Hz'], '2H', 7.29, 7.29), ('m', [], '1H', 7.24, 7.22), ('d', ['14.0Hz'], '1H', 5.21, 5.21), ('d', ['14.0Hz'], '1H', 5.13, 5.13), ('d', ['17.0Hz'], '1H', 2.6, 2.6), ('m', [], '2H', 2.51, 2.44), ('m', [], '2H',... | 23 | 13 | 23 |
10.1021_acs.orglett.2c00254 | N1(Cc2ccccc2)C(=O)c2cccc3c2C(C)(CC2=C3CCCC2)C1=O | 10 | 10 | [0.15105939 0.17451173 0.31012739 0.25507813] | [0.1474693 0.26933595 0.85001971 0.53437504] | 13C NMR | 125 MHz | CDCl3 | 177.2, 164.3, 137.2, 137.1, 134.3, 132.8, 128.5, 128.3, 127.5, 127.2, 126.4, 126.3, 125.3, 123.3, 43.2, 41.5, 36.6, 31.3, 27.7, 25.0, 22.7, 22.5 | null | [(177.2, None, None), (164.3, None, None), (137.2, None, None), (137.1, None, None), (134.3, None, None), (132.8, None, None), (128.5, None, None), (128.3, None, None), (127.5, None, None), (127.2, None, None), (126.4, None, None), (126.3, None, None), (125.3, None, None), (123.3, None, None), (43.2, None, None), (41.5... | 24 | 22 | 22 |
10.1021_acs.orglett.2c00254 | N1(Cc2ccccc2)C(=O)c2cccc3c2C(C)(CC2=C3CCCCC2)C1=O | 10 | 10 | [0.15105939 0.54492191 0.31012739 0.62617192] | [0.14802163 0.63984379 0.84836274 0.87656256] | 1H NMR | 500 MHz | CDCl3 | 7.98 (d, J = 8.0 Hz, 1H), 7.50 (d, J = 8.0 Hz, 1H), 7.43 (d, J = 7.0 Hz, 2H), 7.40-7.37 (m, 1H), 7.28 (t, J = 8.0 Hz, 2H), 7.23-7.21 (m, 1H), 5.21 (d, J = 13.5 Hz, 1H), 5.13 (d, J = 14.0 Hz, 1H), 2.74 (d, J = 18.0 Hz, 1H), 2.66-2.63 (m, 2H), 2.61 (d, J = 18.0 Hz, 1H), 2.53-2.48 (m, 1H), 2.37-2.32 (m, 1H), 1.86-1.79 (m,... | null | [('d', ['8.0Hz'], '1H', 7.98, 7.98), ('d', ['8.0Hz'], '1H', 7.5, 7.5), ('d', ['7.0Hz'], '2H', 7.43, 7.43), ('m', [], '1H', 7.4, 7.37), ('t', ['8.0Hz'], '2H', 7.28, 7.28), ('m', [], '1H', 7.23, 7.21), ('d', ['13.5Hz'], '1H', 5.21, 5.21), ('d', ['14.0Hz'], '1H', 5.13, 5.13), ('d', ['18.0Hz'], '1H', 2.74, 2.74), ('m', [],... | 25 | 14 | 25 |
10.1021_acs.orglett.2c00254 | N1(Cc2ccccc2)C(=O)c2cccc3c2C(C)(CC2=C3CCCCC2)C1=O | 10 | 10 | [0.15105939 0.54492191 0.31012739 0.62617192] | [0.14802163 0.63984379 0.84836274 0.87656256] | 13C NMR | 125 MHz | CDCl3 | 177.3, 164.5, 138.4, 137.2, 135.0, 131.9, 128.6, 128.3, 127.6, 127.3, 127.0, 126.1, 123.5, 43.4, 41.6, 38.3, 35.7, 31.6, 28.0, 27.4, 25.9, 25.4 | null | [(177.3, None, None), (164.5, None, None), (138.4, None, None), (137.2, None, None), (135.0, None, None), (131.9, None, None), (128.6, None, None), (128.3, None, None), (127.6, None, None), (127.3, None, None), (127.0, None, None), (126.1, None, None), (123.5, None, None), (43.4, None, None), (41.6, None, None), (38.3,... | 25 | 23 | 22 |
10.1021_acs.orglett.2c00254 | N1(Cc2ccccc2)C(=O)c2cccc3c2C(C)(CC2=C3CCCCCC2)C1=O | 11 | 11 | [0.15105939 0.15078126 0.32807778 0.24140626] | [0.14691699 0.25976564 0.84836274 0.55117189] | 1H NMR | 500 MHz | CDCl3 | 7.99 (d, J = 8.0 Hz, 1H), 7.53 (d, J = 8.0 Hz, 1H), 7.43 (d, J = 7.5 Hz, 2H), 7.40-7.36 (m, 1H), 7.29 (t, J = 7.5 Hz, 2H), 7.24-7.21 (m, 1H), 5.21 (d, J = 14.0 Hz, 1H), 5.12 (d, J = 13.5 Hz, 1H), 2.77 (d, J = 17.5 Hz, 1H), 2.72-2.68 (m, 1H), 2.67-2.64 (m, 1H), 2.59 (d, J = 17.0 Hz, 1H), 2.55-2.51 (m, 1H), 2.39-2.35 (m,... | null | [('d', ['8.0Hz'], '1H', 7.99, 7.99), ('d', ['8.0Hz'], '1H', 7.53, 7.53), ('d', ['7.5Hz'], '2H', 7.43, 7.43), ('m', [], '1H', 7.4, 7.36), ('t', ['7.5Hz'], '2H', 7.29, 7.29), ('m', [], '1H', 7.24, 7.21), ('d', ['14.0Hz'], '1H', 5.21, 5.21), ('d', ['13.5Hz'], '1H', 5.12, 5.12), ('d', ['17.5Hz'], '1H', 2.77, 2.77), ('m', [... | 27 | 15 | 27 |
10.1021_acs.orglett.2c00254 | N1(Cc2ccccc2)C(=O)c2cccc3c2C(C)(CC2=C3CCCCCC2)C1=O | 11 | 11 | [0.15105939 0.15078126 0.32807778 0.24140626] | [0.14691699 0.25976564 0.84836274 0.55117189] | 13C NMR | 125 MHz | CDCl3 | 177.4, 164.4, 137.7, 137.2, 135.6, 133.6, 128.6, 128.5, 128.4, 127.6, 127.5, 127.3, 126.3, 123.8, 43.4, 41.7, 37.1, 33.9, 29.3, 28.5, 28.5, 26.6, 26.5, 25.9 | null | [(177.4, None, None), (164.4, None, None), (137.7, None, None), (137.2, None, None), (135.6, None, None), (133.6, None, None), (128.6, None, None), (128.5, None, None), (128.4, None, None), (127.6, None, None), (127.5, None, None), (127.3, None, None), (126.3, None, None), (123.8, None, None), (43.4, None, None), (41.7... | 26 | 24 | 24 |
10.1021_acs.orglett.2c00254 | N1(Cc2ccccc2)C(=O)c2cccc3c2C(C)(CC2=C3CCC(C)(C)C2)C1=O | 11 | 11 | [0.15050707 0.56445316 0.31067973 0.66132817] | [0.14802163 0.67734381 0.84946742 0.88671882] | 1H NMR | 500 MHz | CDCl3 | 8.50 (d, J = 8.0 Hz, 1H), 7.46-7.42 (m, 3H), 7.41-7.38 (m, 1H), 7.31-7.27 (m, 2H), 7.25-7.22 (m, 1H), 5.21 (d, J = 14.0 Hz, 1H), 5.13 (d, J = 14.0 Hz, 1H), 2.60 (d, J = 17.0 Hz, 1H), 2.53-2.45 (m, 2H), 2.31 (d, J = 16.5 Hz, 1H), 2.11 (d, J = 18.5 Hz, 1H), 1.91 (d, J = 18.0 Hz, 1H), 1.59-1.55 (m, 2H), 1.37 (s, 3H), 1.03... | null | [('d', ['8.0Hz'], '1H', 8.5, 8.5), ('m', [], '3H', 7.46, 7.42), ('m', [], '1H', 7.41, 7.38), ('m', [], '2H', 7.31, 7.27), ('m', [], '1H', 7.25, 7.22), ('d', ['14.0Hz'], '1H', 5.21, 5.21), ('d', ['14.0Hz'], '1H', 5.13, 5.13), ('d', ['17.0Hz'], '1H', 2.6, 2.6), ('m', [], '2H', 2.53, 2.45), ('d', ['16.5Hz'], '1H', 2.31, 2... | 27 | 13 | 27 |
10.1021_acs.orglett.2c00254 | N1(Cc2ccccc2)C(=O)c2cccc3c2C(C)(CC2=C3CCC(C)(C)C2)C1=O | 11 | 11 | [0.15050707 0.56445316 0.31067973 0.66132817] | [0.14802163 0.67734381 0.84946742 0.88671882] | 13C NMR | 125 MHz | CDCl3 | 177.3, 164.5, 137.4, 137.2, 134.1, 132.0, 128.6, 128.4, 127.6, 127.3, 126.7, 126.4, 124.0, 123.5, 45.5, 43.4, 41.7, 36.9, 35.4, 30.0, 29.2, 27.9, 26.0, 22.8 | null | [(177.3, None, None), (164.5, None, None), (137.4, None, None), (137.2, None, None), (134.1, None, None), (132.0, None, None), (128.6, None, None), (128.4, None, None), (127.6, None, None), (127.3, None, None), (126.7, None, None), (126.4, None, None), (124.0, None, None), (123.5, None, None), (45.5, None, None), (43.4... | 26 | 23 | 24 |
10.1021_acs.orglett.2c00254 | CN1C(=O)c2cccc3c2C(C)(CC2=C3c3ccccc3CC2)C1=O | 12 | 12 | [0.15133554 0.1725586 0.35845537 0.25625001] | [0.14802163 0.27148439 0.84946742 0.50585941] | 1H NMR | 500 MHz | CDCl3 | 8.09 (d, J = 10.0 Hz, 1H), 7.85 (d, J = 8.0 Hz, 1H), 7.50 (d, J = 7.0 Hz, 1H), 7.45-7.42 (m, 1H), 7.27-7.22 (m, 3H), 3.40 (s, 3H), 2.84-2.75 (m, 4H), 2.53-2.46 (m, 1H), 2.36 (dd, J = 17.0 Hz, 5.0 Hz, 1H), 1.46(s, 3H) | null | [('d', ['10.0Hz'], '1H', 8.09, 8.09), ('d', ['8.0Hz'], '1H', 7.85, 7.85), ('d', ['7.0Hz'], '1H', 7.5, 7.5), ('m', [], '1H', 7.45, 7.42), ('m', [], '3H', 7.27, 7.22), ('s', [], '3H', 3.4, 3.4), ('m', [], '4H', 2.84, 2.75), ('m', [], '1H', 2.53, 2.46), ('dd', ['17.0Hz', '5.0Hz'], '1H', 2.36, 2.36), ('s', [], '3H', 1.46, ... | 19 | 12 | 19 |
10.1021_acs.orglett.2c00254 | CN1C(=O)c2cccc3c2C(C)(CC2=C3c3ccccc3CC2)C1=O | 12 | 12 | [0.15133554 0.1725586 0.35845537 0.25625001] | [0.14802163 0.27148439 0.84946742 0.50585941] | 13C NMR | 125 MHz | CDCl3 | 177.0, 164.4, 138.8, 137.0, 136.5, 132.2, 131.5, 129.7, 128.4, 127.7, 127.2, 126.9, 126.5, 125.8, 124.1, 123.5, 41.2, 36.7, 29.5, 28.2, 26.8, 26.3 | null | [(177.0, None, None), (164.4, None, None), (138.8, None, None), (137.0, None, None), (136.5, None, None), (132.2, None, None), (131.5, None, None), (129.7, None, None), (128.4, None, None), (127.7, None, None), (127.2, None, None), (126.9, None, None), (126.5, None, None), (125.8, None, None), (124.1, None, None), (123... | 22 | 22 | 22 |
10.1021_acs.orglett.2c00254 | N1(CC)C(=O)c2cccc3c2C(C)(CC2=C3c3ccccc3CC2)C1=O | 12 | 12 | [0.15133554 0.51718752 0.33912419 0.59843753] | [0.14802163 0.61171876 0.85057205 0.84921881] | 1H NMR | 500 MHz | CDCl3 | 8.09 (d, J = 8.0 Hz, 1H), 7.85 (d, J = 8.0 Hz, 1H), 7.50 (d, J = 7.5 Hz, 1H), 7.45-7.42 (m, 1H), 7.27-7.21 (m, 3H), 4.15-4.09 (m, 1H), 4.06-3.99 (m, 1H), 2.85-2.75 (m, 4H), 2.53-2.46 (m, 1H), 2.36 (dd, J = 17.0 Hz, 5.5 Hz, 1H), 1.45 (s, 3H) , 1.25 (t, J = 7.0 Hz, 3H) | null | [('d', ['8.0Hz'], '1H', 8.09, 8.09), ('d', ['8.0Hz'], '1H', 7.85, 7.85), ('d', ['7.5Hz'], '1H', 7.5, 7.5), ('m', [], '1H', 7.45, 7.42), ('m', [], '3H', 7.27, 7.21), ('m', [], '1H', 4.15, 4.09), ('m', [], '1H', 4.06, 3.99), ('m', [], '4H', 2.85, 2.75), ('m', [], '1H', 2.53, 2.46), ('dd', ['17.0Hz', '5.5Hz'], '1H', 2.36,... | 21 | 13 | 21 |
10.1021_acs.orglett.2c00254 | N1(CC)C(=O)c2cccc3c2C(C)(CC2=C3c3ccccc3CC2)C1=O | 12 | 12 | [0.15133554 0.51718752 0.33912419 0.59843753] | [0.14802163 0.61171876 0.85057205 0.84921881] | 13C NMR | 125 MHz | CDCl3 | 176.7, 164.1, 138.9, 137.2, 136.8, 132.4, 131.7, 129.8, 128.5, 127.9, 127.1, 126.7, 126.0, 124.3, 123.9, 41.2, 36.8, 35.3, 29.7, 28.4, 26.5, 13.2 | null | [(176.7, None, None), (164.1, None, None), (138.9, None, None), (137.2, None, None), (136.8, None, None), (132.4, None, None), (131.7, None, None), (129.8, None, None), (128.5, None, None), (127.9, None, None), (127.1, None, None), (126.7, None, None), (126.0, None, None), (124.3, None, None), (123.9, None, None), (41.... | 23 | 23 | 22 |
10.1021_acs.orglett.2c00254 | C(c1ccccc1)N1C(=O)c2cc(C)cc3c2C(C)(CC2=C3c3ccccc3CC2)C1=O | 13 | 13 | [0.15133554 0.09589844 0.36066463 0.18671876] | [0.1474693 0.2046875 0.84946742 0.46875004] | 13C NMR | 125 MHz | CDCl3 | 177.0, 164.5, 137.3, 137.2, 137.1, 136.8, 136.2, 132.5, 131.7, 130.9, 128.6, 128.3, 127.9, 127.3, 127.0, 126.7, 126.0, 124.3, 123.7, 43.4, 41.3, 37.1, 29.7, 28.5, 26.5, 21.3 | null | [(177.0, None, None), (164.5, None, None), (137.3, None, None), (137.2, None, None), (137.1, None, None), (136.8, None, None), (136.2, None, None), (132.5, None, None), (131.7, None, None), (130.9, None, None), (128.6, None, None), (128.3, None, None), (127.9, None, None), (127.3, None, None), (127.0, None, None), (126... | 29 | 27 | 26 |
10.1021_acs.orglett.2c00254 | COc1cc2c3c(c1)C1=C(CCc4ccccc41)CC3(C)C(=O)N(Cc1ccccc1)C2=O | 13 | 13 | [0.15133554 0.48203127 0.35900769 0.57890628] | [0.14802163 0.59531252 0.85278131 0.85781251] | 1H NMR | 500 MHz | CDCl3 | 7.57 (d, J = 2.0 Hz, 1H), 7.53 (d, J = 7.5 Hz, 1H), 7.45-7.43 (m, 3H), 7.30 (t, J = 7.0 Hz, 2H), 7.26-7.21 (m, 4H), 5.23 (d, J = 14.0 Hz, 1H), 5.16 (d, J = 14.0 Hz, 1H), 3.85 (s, 3H), 2.84-2.73 (m, 4H), 2.51-2.45 (m, 1H), 2.32 (dd, J = 17.0 Hz, 5.0 Hz, 1H), 1.39 (s, 3H) | null | [('d', ['2.0Hz'], '1H', 7.57, 7.57), ('d', ['7.5Hz'], '1H', 7.53, 7.53), ('m', [], '3H', 7.45, 7.43), ('t', ['7.0Hz'], '2H', 7.3, 7.3), ('m', [], '4H', 7.26, 7.21), ('d', ['14.0Hz'], '1H', 5.23, 5.23), ('d', ['14.0Hz'], '1H', 5.16, 5.16), ('s', [], '3H', 3.85, 3.85), ('m', [], '4H', 2.84, 2.73), ('m', [], '1H', 2.51, 2... | 25 | 15 | 25 |
10.1021_acs.orglett.2c00254 | COc1cc2c3c(c1)C1=C(CCc4ccccc41)CC3(C)C(=O)N(Cc1ccccc1)C2=O | 13 | 13 | [0.15133554 0.48203127 0.35900769 0.57890628] | [0.14802163 0.59531252 0.85278131 0.85781251] | 13C NMR | 125 MHz | CDCl3 | 177.1, 164.4, 158.8, 137.5, 137.3, 137.1, 133.3, 132.4, 131.7, 128.6, 128.5, 128.4, 127.9, 127.4, 126.8, 126.2, 124.8, 124.4, 118.5, 108.9, 55.6, 43.6, 41.2, 37.3, 29.8, 28.4, 26.8 | null | [(177.1, None, None), (164.4, None, None), (158.8, None, None), (137.5, None, None), (137.3, None, None), (137.1, None, None), (133.3, None, None), (132.4, None, None), (131.7, None, None), (128.6, None, None), (128.5, None, None), (128.4, None, None), (127.9, None, None), (127.4, None, None), (126.8, None, None), (126... | 29 | 27 | 27 |
10.1021_acs.orglett.2c00254 | N1(Cc2ccccc2)C(=O)c2cc(F)cc3c2C(C)(CC2=C3c3ccccc3CC2)C1=O | 14 | 14 | [0.15133554 0.09296876 0.35900769 0.18867188] | [0.1474693 0.20429688 0.85112439 0.52578126] | 1H NMR | 500 MHz | CDCl3 | 7.75 (dd, J = 8.5 Hz, 2.5Hz, 1H), 7.56 (dd, J = 10.0 Hz, 2.5Hz, 1H), 7.48 (d, J = 7.5 Hz, 1H), 7.43 (d, J = 7.5 Hz, 2H), 7.31-7.24 (m, 6H), 5.23 (d, J = 14.0 Hz, 1H), 5.15 (d, J = 14.0 Hz, 1H), 2.86-2.75 (m, 4H), 2.49 (td, J = 16.0 Hz, 7.0 Hz, 1H), 2.35 (dd, J = 16.5 Hz, 3.5 Hz, 1H), 1.40 (s, 3H) | null | [('dd', ['8.5Hz', '2.5Hz'], '1H', 7.75, 7.75), ('dd', ['10.0Hz', '2.5Hz'], '1H', 7.56, 7.56), ('d', ['7.5Hz'], '1H', 7.48, 7.48), ('d', ['7.5Hz'], '2H', 7.43, 7.43), ('m', [], '6H', 7.31, 7.24), ('d', ['14.0Hz'], '1H', 5.23, 5.23), ('d', ['14.0Hz'], '1H', 5.15, 5.15), ('m', [], '4H', 2.86, 2.75), ('td', ['16.0Hz', '7.0... | 22 | 14 | 22 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.