论文部分内容阅读
The title compound,(E)-1-(7-methoxy-2,2-dimethyl-2,3-dihydrobenzofuran-5-yl)-3-(2-methoxyphenyl)-2-(1H-1,2,4-triazol-1-yl)propenol(3a), was synthesized by the Aldol condensation reaction of 1-(7-methoxy-2,2-dimethyl-2,3-dihydrobenzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethanone with 2-methoxybenzaldehyde and then reduced with NaBH_4, and its crystal structure was determined by single-crystal X-ray diffraction: monoclinic system, space group P21 with a = 6.2002(3), b = 12.8452(7), c = 13.2257(7) ?, Z = 2, V = 1031.23(9) ?~3, M_r = 407.46, Dc = 1.312 Mg/m~3, S = 1.054, μ = 0.091 mm-1, F(000) = 432, the final R = 0.0353 and w R = 0.0769 for 3161 observed reflections(I > 2σ(I)). X-ray analysis displays that the title compound adopts an E configuration for the C(7)=C(8) double bond and S configuration for the chirality center with the specific rotation of –63.75°. Furthermore, the stability of the crystal was maintained through the intermolecular hydrogen bond O(1)–H···N(3). The antitumor assay exhibits that the title compound 3a(E configuration) has a good antitumor activity against the Hela cell line with the IC50 value of 36.9 μM, which is better than that of 3b(Z configuration).
The title compound, (E) -1- (7-methoxy-2,2-dimethyl- 2,3- dihydrobenzofuran-5-yl) -3- (2-methoxyphenyl) -2- -triazol-1-yl) propenol (3a), was synthesized by the Aldol condensation reaction of 1- (1,2-dimethyl-2,3- dihydrobenzofuran-5-yl) -2- , 4-triazol-1-yl) ethanone with 2-methoxybenzaldehyde and then reduced with NaBH_4, and its crystal structure was determined by single-crystal X-ray diffraction: monoclinic system, space group P21 with a = 6.2002 (3), b = 12.8452 (7), c = 13.2257 (7), Z = 2, V = 1031.23 (9) ~ 3, M_r = 407.46, Dc = 1.312 Mg / X-ray analysis displays that the title compound adopts an E configuration for the C (7), F (000) = 432, the final R = 0.0353 and w R = 0.0769 for 3161 observed reflections (I> 2σ ) = C (8) double bond and S configuration for the chirality center with the specific rotation of -63.75 °. Furthermore, the stability of the crystal was maintained through the intermolecular hydrogen bond O (1) -H ··· N (3 The antit umor assay exhibits that the title compound 3a (E configuration) has a good antitumor activity against the Hela cell line with the IC50 value of 36.9 μM, which is better than that of 3b (Z configuration).