氢氯噻嗪药物共晶的制备、表征及量化计算  

The Synthesis,Characterization and Quantum Calculations of Cocrystals Based on Hydrochlorothiazide

作　　者：王小兵[1] 黄世铭[1] 廖静怡[1] 徐永群[1] 唐斯萍[2] 卢文贯[1] 

机构地区：[1]韶关学院化学系,广东韶关512005 [2]衡阳师范学院化学与材料科学系,湖南衡阳421008

出　　处：《江西师范大学学报（自然科学版）》2015年第3期240-245,共6页Journal of Jiangxi Normal University(Natural Science Edition)

基　　金：国家自然科学基金(21071099);2013年广东省大学生创新训练计划(1057613-025);广东省普通高校特色创新(自然科学类)资助项目

摘　　要：以氢氯噻嗪(HCT)作为药物活性成分(API),以烟酰胺、烟酸作为共晶形成物(CCF),在室温条件下制得2种药物共晶HCT·NCA(1)、HCT·NNA(2).通过X-射线单晶衍射测定了它们的晶体结构,并进行了元素分析、红外光谱、X-射线粉末衍射表征.此外,利用Gausian 03W程序,在B3LYP/6-31G(d)水平上对2种化合物进行了结构全优化,对其分子轨道能量、前线分子轨道、自然键轨道(NBO)等进行了量子化学计算分析.With hydrochlorothiazide as the active pharmaceutical ingredient（ API）,nicotinamide and nicotinic acid as the cocrystal former（CCF）,two pharmaceutical cocrystals HCT·NCA（1）,HCT·NNA（2）were successfully synthesized at room temperature,respectively. The crystal structures were determined by single-crystal X-ray diffrac-tion,and they were further characterized by elemental analysis,infrared spectroscopy and powder X-ray diffraction. In addition,based on the B3LYP/6-31G（d）level with Gaussian 03W program,the full geometry optimization,the orbital energies,the frontier molecular orbital and the natural bond orbital of the two compounds have been investi-gated.

关 键 词：氢氯噻嗪 药物共晶 制备 表征 量化计算 

分 类 号：O641.3[理学—物理化学]