《6-[4-(取代哌嗪基)苯基]-4,5-二氢-3(2H)-哒嗪酮类化合物的三维定量构效关系研究》.pdfVIP

of JoumalPharmaceuticalPracticeVal．26嬲No3 构效关系研究 张俊1，孙青荛1，徐建明1，薛云云1，曾 工大学药学院，上海2130237；3．中国人民解放军第85医院药剂科。上海200052) 效关系，阐明了化合物结构中哌嗪末端N原子上不同取代基对抗血小板聚集活性的影响，为进一步结构优 化提供了重要信息。 关键词 哒嗪酮；抗血小板聚集；比较分子力场分析法；三维定量构效关系 中图分类号：R914．5 文献标识码：A 文章编号：1006—0111(2008)03—0178—04 3 ofaSeriesof D—QSARStudy hydro·3(2H)-Pyridazinones ZHANG ofPharma- Junl，SUN Juan2，HUANG Qing—yahl，XUJian—ruin91，XUEYun—yun，ZENG Xiao-jin3，WUQiu—yel(1．School Medicial China ofScience＆Tech— Military University，Shanghai，200433．China；2．SchoolofPharmacy，EastUniversity ey，Second of nology，Shanghai，200237，China；3．DepartmentMedicament，No．85HospitalofPLA，SharIghai，200052，China) ABSTRACTThreedimensional beenstudiedonaseries structure—activityrelationship(3D—QSAR)has molecularfield CoM· nyl)phenyl]．4。5-Dihydro-3(2H)一P巾dazinonesbyusing．Usingcomparative analysis(CoMFA)．Theresulting FAmodelhadacrossvalidatedcoeffiecientof0．663 showeda 3DCOntourof q2 respectively，whichstrongpredictiveability．The maps CoMFA asmoothand ofthe forthe interpretable provided explanationstructure—antiplateletaggregationactivityrelationshipcompounds． The ofthe3Dcontour of at conclusionsabouttheeffectsdifferentsubstituentthe of analysis plotspermittedinteresting groups position theNatomOiltheterminalof onthe will the ofnovel p