Synthesis, Crystal Structure and Antitumor Activity of (E)-1-(7-Methoxy-2,2-dimethyl-2,3-dihydrobenzofuran-5-yl)-3-(2-methoxyphenyl)-2-(1H-1,2,4-triazol-1-yl)propenol

LI Shui-Shi; LI Wan; YE Jiao; HU Ai-Xi

首页> 中文期刊> 《结构化学》 >Synthesis, Crystal Structure and Antitumor Activity of (E)-1-(7-Methoxy-2,2-dimethyl-2,3-dihydrobenzofuran-5-yl)-3-(2-methoxyphenyl)-2-(1H-1,2,4-triazol-1-yl)propenol

Synthesis, Crystal Structure and Antitumor Activity of (E)-1-(7-Methoxy-2,2-dimethyl-2,3-dihydrobenzofuran-5-yl)-3-(2-methoxyphenyl)-2-(1H-1,2,4-triazol-1-yl)propenol

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The title compound,(E)-l-(7-methoxy-2,2-dimethyl-2,3-dihydrobenzofuran-5-yl)-3-(2-methoxyphenyl)-2-(1H-1,2,4-triazol-l-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 NaBH4,and its crystal structure was determined by single-crystal X-ray diffraction:monoelinic system,space group P21 with a =6.2002(3),b =12.8452(7),c =13.2257(7) (),Z =2,V =1031.23(9) ()3,Mr =407.46,Dc =1.312Mg/m3,S =1.054,μ =0.091 mm-1,F(000) =432,the final R =0.0353 and wR =0.0769 for 3161observed 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 of3b (Z configuration).

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《结构化学》 |2017年第7期|1142-1146|共5页
作者
LI Shui-Shi; LI Wan; YE Jiao; HU Ai-Xi;
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College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China;

College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China;

College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China;

College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China;

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Synthesis, Crystal Structure and Antitumor Activity of (E)-1-(7-Methoxy-2,2-dimethyl-2,3-dihydrobenzofuran-5-yl)-3-(2-methoxyphenyl)-2-(1H-1,2,4-triazol-1-yl)propenol

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