基于石墨炔复合材料薄膜电极和定量氢谱的原位高分辨EC-NMR联用新方法及应用

原位高分辨EC-NMR技术可以从分子层面上对物质反应机理和反应动力学过程进行原位无损实时研究。本项目拟设计一种适用于芳香环类药物代谢机理分析的电化学装置并于核磁共振谱仪联用，一方面通过电化学装置中对磁场影响较小的石墨炔复合材料薄膜电极的可控制备研究，提高修饰电极对药物反应的催化性能；另一方面通过对定量氢谱脉冲序列及参数的优化，以及超快速二维谱等谱学方法的研究与开发，提高原位谱图的分辨率。通过这两方面的努力，建立一套切实可行的原位EC-NMR联用技术，最大限度降低EC装置与磁场的相互影响。从分子水平上对药物代谢机理进行实时探究，可实现从药物消失到反应中间体形成，再到反应产物累积等整个药代反应动力学过程的实时描述，发现非原位技术无法监测的短寿命中间体，揭示药物代谢机理和毒副作用相关信息。

In situ high-resolution EC–NMR technology can present an investigate mechanism of redox and kinetics by in situ nondestructive study at molecular level. This project proposes novel in situ EC-NMR probe design and testing technique which suitable for the analysis of the metabolic mechanism of aromatic ring drugs, on one hand, by studying the controllable preparation of graphdiyne composite film modified electrode which has a smaller effect on the magnetic field, to improve the catalytic performance of the modified electrode for drug reaction; on the other hand, by optimizing the impulse train and parameter of quantitative 1H NMR and exploiting new NMR method such as ultrafast two-dimensional spectrum, to improve the resolution of in situ spectrogram. Through these two efforts, we can obtain a set of feasible in situ EC-NMR technology which has less mutual interference of EC and NMR, the method can realize the real-time inquiry for drug reaction mechanism. It can be realized the real-time description of the whole reaction kinetics process from the disappearance of reactants to the formation of reaction intermediates, and finally to the accumulation of reaction products, to monitor some unstable intermediate processes which is impossible by ex situ NMR technique. The program can discover the pharmacology and toxicology.