Herein, a series of bioactive ferrocene‐modified N‐heterocycles with alkyl linkers was prepared in good to quantitative yields starting from easy accessible ferrocene alcohols and heterocycles under acidic or neutral (for imidazole) conditions in racemic forms. The analytical resolution of a number of bioactive racemic ferrocene azoles 1–6 (where azole = imidazole, pyrazole, and benzotriazole derivatives) into enantiomers was first carried out by CE using sulfobuthylether‐β‐CD (captisol) as a chiral selector. The analytical approaches to highly enantiomeric‐enriched ferrocene derivatives are based on the formation of their inclusion complexes. The best chiral separation was achieved using zone CE in a quartz capillary. The ACE was used to evaluate the stability constants of captisol complexes with enantiomeric forms of two ferrocene derivatives 1, FcCHMe‐imidazole, and 6, FcCHMe‐benzotriazole. The optimal conditions for the resolution of the studied (R, S)‐ferrocene compounds 1, 2, and 6 were predicted on the basis of the performed quantum chemical calculations and then implemented by the electrophoretic method. A high correlation between density functional theory calculation results and experimental electrophoresis data were obtained. Successful enantioseparation of racemic mixtures is of great importance for the characterization and further applications of drug candidates in enantiopure forms and in the development of clinical treatment. The advantages of the CE procedure make it possible to have important practical value and significance for determining the purity and enantiomeric excess of other ferrocene‐containing compounds.

中文翻译：

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毛细管电泳技术在生物活性二茂铁基化合物对映体分离中的应用

在此，从易获得的二茂铁醇和杂环在酸性或中性（对于咪唑）条件下，以外消旋形式制备了一系列具有烷基连接基的具有生物活性的二茂铁改性的N-杂环，其产率高至定量。一些生物活性的外消旋二茂铁的分析分辨率唑1 - 6CE（其中唑=咪唑，吡唑和苯并三唑衍生物）（对映体）首先是使用磺基丁基醚-β-CD（captisol）作为手性选择剂进行CE合成的。高对映体富集的二茂铁衍生物的分析方法基于其包合物的形成。使用石英毛细管中的CE区可实现最佳的手性分离。ACE用于评估具有两个二茂铁衍生物1 FcCHMe-咪唑和6 FcCHMe-苯并三唑的对映体形式的Captisol复合物的稳定性常数。对于所研究的分辨率（在最佳条件- [R ，小号） -二茂铁化合物1，2，和6在进行量子化学计算的基础上对它们进行预测，然后通过电泳方法进行预测。密度泛函理论计算结果与实验电泳数据之间具有高度相关性。外消旋混合物的成功对映体分离对于对映纯形式的候选药物的表征和进一步应用以及在临床治疗的发展中具有重要意义。CE方法的优势使其对于测定其他含二茂铁化合物的纯度和对映体过量具有重要的实用价值和意义。