Syntheses, Crystal Structures and Biological Activities of Three New Benzoxazole Derivatives Containing Pyridyl Moiety  

作　　者：XING Guo-Xiang TAO Jia-Yu WANG Xiao-Yu LI Zheng-Zheng FANG Xian-Ying GUO Ying-Xin FU Bo XU Hai-Jun 幸国香;陶家宇;王小雨;李铮铮;房仙颖;郭颖昕;付博;徐海军(Jiangsu Co-innovation Center of Efficient Processing and Utilization of Forest Resources,College of Chemical Engineering,Nanjing Forestry University,Nanjing 210037,China;Jiangsu Key Lab of Biomass-based Green Fuels and Chemicals,Nanjing Forestry University,Nanjing 210037,China)

机构地区：[1]Jiangsu Co-innovation Center of Efficient Processing and Utilization of Forest Resources,College of Chemical Engineering,Nanjing Forestry University,Nanjing 210037,China [2]Jiangsu Key Lab of Biomass-based Green Fuels and Chemicals,Nanjing Forestry University,Nanjing 210037,China

出　　处：《Chinese Journal of Structural Chemistry》2019年第11期1902-1908,共7页结构化学（英文）

基　　金：Supported by the National Key R&D Program of China(2016YFD0600804);Natural Scientific Foundation of Jiangsu Province(No.BK20160922);National Natural Scientific Foundation of China(No.21606133);the Open Fund of Jiangsu Key Lab of Biomass-based Green Fuels and Chemicals(JSBGFC12002);SPITP(201710298006Z)

摘　　要：Three novel benzoxazole derivatives based on the pyridyl group were designed and synthesized from 2-methylbenzoxazole and three different types of pyridylaldehyde.Their structures were confirmed by HRMS,1H NMR,13C NMR and IR.Among them,the crystal structures of compounds 1 and 3 were also determined by single-crystal X-ray diffraction.Compound 1 crystallizes in monoclinic system,space group P21/c with a=0.66725(4),b=1.04750(7),c=1.61138(10)nm,β=93.884(2)o,V=1.12368(12)nm3,Z=4,Dc=1.314 g/cm3,μ=0.085 mm-1,F(000)=464,R=0.0731 and wR=0.2412.Compound 3 crystallizes in monoclinic system,P21/c space group with a=0.6585(7),b=1.3840(7),c=2.5364(6)nm,β=103.4220(4)o,V=2.249(3)nm3,Z=8,Dc=1.313 g/cm3,μ=0.085 mm-1,F(000)=928,R=0.0584 and wR=0.1151.The three compounds were screened for their antitumor activities against the human cancer HepG2 cells in vitro by MTT assay.All compounds could inhibit the proliferation of HepG2 cells,whose IC50 values are 87.7,9.6 and 33.5μmol/L for compounds 1,2 and 3,respectively.Most noticeably of all,the inhibition rate of complex 2 was up to 85%at 100μmol/L.

关 键 词：BENZOXAZOLE derivatives PYRIDINE synthesis crystal structure ANTITUMOR activity 

分 类 号：O62[理学—有机化学]