【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.更多还原

【Abstract】 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 diffraction,and they were further characterized by elemental analysis,infrared spectroscopy and powder X-ray diffraction.In addition,based on the B3 LYP /6-31G( d) level with Gaussian 03 W program,the full geometry optimization,the orbital energies,the frontier molecular orbital and the natural bond orbital of the two compounds have been investigated.更多还原