阿德福韦-联苯胺加合物的合成、晶体结构及超分子自组装  

Synthesis,Crystal Structure and Supramolecular Self-assembly of an Adefovir-Benzidine Adduct

作　　者：董风英[1] 王艳丽[1] 韩磊 DONG Feng-ying;WANG Yan-li;HAN Lei(College of Chemistry and Pharmaceutical Sciences,Qingdao Agricultral University,Qingdao Shandong 266109,China)

机构地区：[1]青岛农业大学化学与药学院,山东青岛266109

出　　处：《当代化工》2022年第10期2269-2273,2343,共6页Contemporary Chemical Industry

基　　金：国家自然科学基金青年科学基金项目(项目编号:21705087);山东省高等学校青创人才引育计划团队项目(项目编号:2021)。

摘　　要：以阿德福韦、联苯胺为原料,合成了一个新的阿德福韦-联苯胺加合物[C_(8)H_(11)N_(5)O_(4)P][C_(12)H_(14)N_(2)]_(0.5)·3H_(2)O,用元素分析和单晶X射线衍射方法对该加合物进行了结构表征。分析表明:加合物结晶为三斜晶系,Pī空间群,晶胞参数为a=0.6720(2)nm,b=1.0800(3)nm,c=1.3883(4)nm,α=78.150(10)°,β=84.008(11)°,γ=73.010(10)°,V=0.9420(5)nm3,Z=2,R_(1)=0.0482,wR_(2)=0.1124(I>2σ(I))。加合物为一有机盐多组分晶体,其分子非对称单元包括1个阿德福韦阴离子[C_(8)H_(11)N_(5)O_(4)P]ˉ、0.5个联苯胺阳离子[C_(12)H_(14)N_(2)]^(2+)和3个溶剂水分子H_(2)O。加合物中存在丰富的分子内和分子间氢键,同时阿德福韦分子中的嘌呤共轭体系还分别与相邻分子中的嘌呤和联苯形成了分子间的π-π堆积作用。加合物借助于分子间氢键和π-π堆积作用自组装成一个结构新颖的3D超分子网络。A novel adefovir-benzidine adduct[C_(8)H_(11)N_(5)O_(4)P][C_(12)H_(14)N_(2)]0.5·_(3)H_(2)O was synthesized using adefovir and benzidine as materials.The structure was characterized by elemental analysis and single-crystal X-ray diffraction.The structure analyses revealed that the title adduct belonged to triclinic,space group Pīwith cell parameters:a=0.6720(2)nm,b=1.0800(3)nm,c=1.3883(4)nm,α=78.150(10)°,β=84.008(11)°,γ=73.010(10)°,V=0.9420(5)nm3,Z=2,R_(1)=0.0482,wR_(2)=0.1124(I>2σ(I)).The molecular asymmetric unit of the title adduct was composed of one adefovir[C_(8)H_(11)N_(5)O_(4)P]ˉanion,half benzidine[C_(12)H_(14)N_(2)]^(2+)bivalent cation and three H_(2)O solvent molecules,which showed that the title adduct was a multicomponent crystal of organic salts.A lot of intramolecular and intermolecular hydrogen bonds were found in the crystal of the title adduct.Further,theπ-πstacking interactions were formed respectively by the conjugate system of the purine in adefovir and the purine or diphenyl in the adjacent adduct molecules.The molecules of the title adduct were self-assembled into a novel 3D supramolecular network by means of abundant intermolecular hydrogen bondings andπ-πstacking interactions.

关 键 词：阿德福韦 联苯胺 合成 晶体结构 3D超分子网络 

分 类 号：TQ460[化学工程—制药化工]