[1]王小兵,黄世铭,廖静怡,等.氢氯噻嗪药物共晶的制备、表征及量化计算[J].江西师范大学学报(自然科学版),2015,(03):240-245.
　WANG Xiaobing,HUANG Shiming,LIAO Jingyi,et al.The Synthesis,Characterization and Quantum Calculations of Cocrystals Based on Hydrochlorothiazide[J].Journal of Jiangxi Normal University:Natural Science Edition,2015,(03):240-245.
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氢氯噻嗪药物共晶的制备、表征及量化计算()
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《江西师范大学学报》（自然科学版）[ISSN:1006-6977/CN:61-1281/TN]

卷:
期数:
2015年03期
页码:
240-245
栏目:
出版日期:
2015-05-31

文章信息/Info

Title:
The Synthesis,Characterization and Quantum Calculations of Cocrystals Based on Hydrochlorothiazide
作者:
王小兵；黄世铭；廖静怡；徐永群；唐斯萍；卢文贯
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
Author(s):
WANG Xiaobing; HUANG Shiming; LIAO Jingyi; XU Yongqun; TANG Siping; LU Wenguan
关键词:
氢氯噻嗪;  药物共晶;  制备;  表征;  量化计算
Keywords:
hydrochlorothiazide;  pharmaceutical cocrystals;  synthesis;  characterization;  quantum calculations
分类号:
O 641.3
文献标志码:
A
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.
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 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 investigated.

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备注/Memo

备注/Memo:
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
更新日期/Last Update: 1900-01-01