MacGregor Callum I, Han Bing Yuan, Goodman Jonathan M, Paterson Ian
University Chemical Laboratory, Lensfield Road, Cambridge, CB2 1EW, UK.
Chem Commun (Camb). 2016 Mar 28;52(25):4632-5. doi: 10.1039/c6cc01074a.
Using the DP4f GIAO-NMR method, the stereochemistry of hemicalide was computationally analysed, resulting in a reassignment at C18 as supported by improved NMR shift correlations with a model C13-C25 fragment 23. An advanced C16-C28 subunit 6 of this potent anticancer agent was then synthesised with the revised 18,19-syn relationship.
采用DP4f GIAO-NMR方法对hemicalide的立体化学进行了计算分析，结果对C18的构型进行了重新指派，这一结果得到了与模型C13-C25片段23改进的NMR位移相关性的支持。然后合成了这种强效抗癌剂的一个高级C16-C28亚基6，其具有修正后的18,19-顺式关系。
