| 氢氯噻嗪药物共晶的制备、表征及量化计算 |
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| 引用本文： | 王小兵,黄世铭,廖静怡,徐永群,唐斯萍,卢文贯.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),2015,0(3):240-245. |
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| 作者姓名： | 王小兵 黄世铭 廖静怡 徐永群 唐斯萍 卢文贯 |
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| 作者单位： | 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 |
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| 基金项目： | 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 |
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| 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.
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| 关 键 词： | 氢氯噻嗪 药物共晶 制备 表征 量化计算 |
The Synthesis,Characterization and Quantum Calculations of Cocrystals Based on Hydrochlorothiazide |
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| WANG Xiaobing
,
HUANG Shiming
,
LIAO Jingyi
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XU Yongqun
,
TANG Siping
,
LU Wenguan.The Synthesis,Characterization and Quantum Calculations of Cocrystals Based on Hydrochlorothiazide[J].Journal of Jiangxi Normal University (Natural Sciences Edition),2015,0(3):240-245. |
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| Authors: | WANG Xiaobing HUANG Shiming LIAO Jingyi XU Yongqun TANG Siping LU Wenguan |
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| Institution: | WANG Xiaobing;HUANG Shiming;LIAO Jingyi;XU Yongqun;TANG Siping;LU Wenguan;Department of Chemistry,Shaoguan University;Department of Chemistry and Materials Science,Hengyang Normal University; |
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| 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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| Keywords: | hydrochlorothiazide pharmaceutical cocrystals synthesis characterization quantum calculations |
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