Molecules 2017, 22, 702
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Scheme 1. Synthesis of caffeic acid amide derivatives.
N-Phenylethyl caffeamide (PECA): Pale white needle-like crystals; m.p.: 148–149 ◦C; IR
3288, 1642, 1591, 1523, 1361, 1279, 1036, 975, 849. 1H-NMR (CD3COCD3, 500 MHz):
ν
δ
(cm−1):
2.84 (2H, t,
max
J = 6.8 Hz), 3.53 (2H, q, J = 6.8 Hz), 6.43 (1H, d, J = 15.2 Hz), 6.83 (1H, d, J = 8.1 Hz), 6.92 (1H, dd, J = 8.1
,
1.8 Hz), 7.07 (1H, d, J = 1.8 Hz), 7.15–7.30 (5H, m), 7.35 (-NH, br. s), 7.43 (1H, d, J = 15.2 Hz), 8.20 (-OH,
s), 8.42 (-OH, s). EI-MS m/z (%): 283 (M+, 17), 178 (22), 163 (100); UV (MeOH)
λmax (logε): 322 (4.42),
296 (4.36), 245 (4.30), 216 (4.61)nm.
N-(3-Florophen)methyl caffeamide (FMCA): White solid; m.p.: 186–188 ◦C; IR
1619, 1520, 1440, 1358, 1115, 1015, 976, 852, 818. H-NMR (CD3OD, 400 MHz):
ν
max (cm−1): 3436, 1652,
4.47 (2H, s), 6.40 (1H,
1
δ
d, J = 15.6 Hz), 6.75 (1H, d, J = 8.0Hz), 6.90 (1H, dd, J = 8.0, 2.0 Hz), 6.98 (1H, m), 7.01 (1H, d, J = 2.0 Hz),
7.03 (1H, m), 7.12 (1H, m), 7.33 (1H, m), 7.43 (1H, d, J = 15.6 Hz). EI-MS m/z (%): 287 (M+, 100), 247 (35),
163 (95), 124 (90), 109 (50); UV(MeOH) λmax (logε): 324 (4.37), 296 (4.30), 245 (4.28), 251(4.54) nm.
N-(4-Methoxyphen)methyl caffeamide (MPMCA): Solid; m.p.: 170–171 ◦C; IR
ν
(cm−1): 3283, 1653,
max
1
1613, 1520, 1447, 1374, 1116, 1009, 850. H-NMR (CD3COCD3, 500 MHz): 3.75 (3H, s), 4.44 (2H, d,
J = 6.2 Hz), 6.49 (1H, d, J = 15.8 Hz), 6.81–6.94 (4H, m), 7.07 (1H, d, J = 1.6 Hz), 7.25 (2H, d, J = 8.8 Hz),
7.45 (1H, d, J = 15.8 Hz), 7.59 (1H, br. s, -NH), 8.17 (1H, s, -OH), 8.38 (1H, s, -OH). EI-MS m/z (%):
299 (M+, 7), 163 (100); UV (MeOH) λmax (logε): 321(4.16), 295 (4.13), 284 (4.13), 245 (4.16) nm.
N-Octyl caffeamide (OCA): White solid; m.p.: 111–112 ◦C; IR
ν
(cm−1): 3286, 1642, 1588, 1520, 1363,
max
1
1277, 1112, 975, 811. H-NMR (CD3COCD3, 400 MHz):
δ 0.84 (3H, t, J = 6.6 Hz), 1.24 (10H, m), 1.52 (2H,
quin, J = 6.6 Hz), 3.30 (2H, q, J = 6.6 Hz), 6.47, 7.42 (each 1H, d, J = 15.6 Hz), 6.82 (1H, d, J = 8.2 Hz),
6.90 (1H, dd, J = 8.2, 1.8 Hz), 7.09 (1H, d, J = 1.8 Hz). EI-MS m/z (%): 291 (M+, 18), 220 (8), 193 (11),
178 (31), 163 (100), 145 (8), 135 (13), 128 (22), 117 (11), 98 (8), 89 (19), 84 (12); UV (MeOH)
322 (4.32), 294 (4.26), 238 (3.92), 219 (4.37) nm.
λmax (logε):
◦
N-Heptyl caffeamide (HCA): White solid; m.p.: 126–127 C; IR
ν
(cm−1): 3347, 1642, 1588, 1545, 1510,
0.82 (3H, t, J = 6.6 Hz), 1.20 (8H, m),
max
1
1363, 1266, 1112, 975, 809. H-NMR (CD3COCD3, 400 MHz):
δ
1.52 (2H, quin, J = 6.6 Hz), 3.32 (2H, q, J = 6.6 Hz), 6.51, 7.48 (each 1H, d, J = 15.6 Hz), 6.83 (1H, d,
J = 8.1 Hz), 6.92 (1H, dd, J = 8.1, 1.5 Hz), 7.11 (1H, d, J = 1.5 Hz). EI-MS m/z (%): 277 (M+, 42), 192 (10),
178 (32), 163 (100), 145 (12), 135 (20), 114 (14), 98 (8); UV (MeOH)
2.34 (4.16), 217 (4.30) nm.
λ
max
(logε): 322 (4.23), 295 (4.17),
4.3. Synthesis of Caffeate Derivatives
Caffeate derivatives were obtained as follows: Caffeic acid (200 mg) and thionyl chloride (4 mL)
dissolved in dry dichloromethane (10 mL), were heated under reflux for 4 h. The solvent and excess
SOCl2 was removed under vacuum, and then ROH (1.2 equiv.) in triethylamine (0.08 mL) was added
dropwise under dry conditions. The reaction mixture was stirred for 24 h at ambient temperature,
and then evaporated under vacuum. The residue was partitioned successively between EtOAc and