(SP-4-2)-[(1R,2R)-环己基-1,2-二胺-N,N′]双(十四烷酸-O)合铂(Ⅱ)的合成、表z征及量子化学计算  

Synthesis, characterization and quantum chemistry calculation of(SP-4-2)-[(1R, 2R)-1,2-Cyclohexanediamine-N,N′])bis(myristato-O)platinum(Ⅱ)

作　　者：康旺 霍素红[2] 邵玉平 余大海 李志刚 

机构地区：[1]神威药业集团有限公司,河北石家庄051430 [2]燕京理工学院,河北廊坊065201

出　　处：《计算机与应用化学》2016年第9期967-970,共4页Computers and Applied Chemistry

摘　　要：为深入研究(SP-4-2)-[(1R,2R)-环己基-1,2-二胺-N,N′]双(十四烷酸-O)合铂(II)(又称米铂),本文采用(1R,2R)-1,2-环己二胺与氯亚铂酸钾为原料进行合成,精制得到纯度>99.5%的目标化合物;通过红外光谱,高分辨质谱,核磁共振氢谱及碳谱对目标化合物的结构进行表征和分析。采用Gaussian03程序包,在B3LYP/LANL2DZ基组水平上对体系进行几何全优化及相关计算。对于计算结果进行了稳定性分析和振动频率分析,通过实验值和计算值的对比,证实软件优化的分子构型与实验制备的分子构型一致;根据QTAIM理论,采用AIMALL程序包对目标分子中的化学键进行了拓扑分析,其结果对分子构型给出了合理的解释。通过本文的研究,对(SP-4-2)-[(1R,2R)-环己基-1,2-二胺-N,N′]双(十四烷酸-O)合铂(II)有了更深入的了解,为其相关性质研究提供了理论依据,并且对于其他类似的分子研究均有一定的借鉴价值。In order to deeply study the （SP-4-2）-[（1R, 2R）-1, 2-Cyclohexanediamine-N, N′]）bis（myristato-O） platinum（lI） （also known as miriplatin）, （1R, 2R）-（-）-1, 2-diamino cyclohexane and Potassium tetrachloroplatinate（II） were used as raw materia. We obtained the target compound miriplatin with the purity 〉 99.5%. In addition, we have characterized and analyzed the structure of the target compound miriplatin by infrared spectrum（IR）, High resolution mass speetrometry（HRMS）, Hydrogen Nuclear Magnetic Resonance （^1H NMR） and Carbon Nuclear Magnetic Resonance （^13C NMR）. Using Gaussian03 program package, the geometry of the target compound was optimized and calculated at the B3LYP/LANL2DZ basis set level. Stability analysis and vibration frequency analysis were also performed. By comparison of the experimental and calculated values, we confirm that the optimized molecular configuration and the experiment of molecular configuration were the same. According to the theory of QTAIM, the AIMALL program package was utilized to perform topology analysis of the chemical bonds of target molecule. The result gives a reasonable explanation to molecular configuration. Through this study, we have more in-depth understanding in cis-[double myristic acid （1R, 2R）-1, 2-diaminocyclohexane combined with platinum（II）], and provide theoretical basis to the study of related properties and also can be used to study other similar molecules.

关 键 词：米铂 合成 表征 量化计算 

分 类 号：O621.1[理学—有机化学] TP391.9[理学—化学]