大环化合物由于其特殊的环状分子结构及优良的分子识别性能成为超分子化学研究的主要内容。本项目针对目前人工合成的具有功能性基团大环化合物普遍存在的空腔较浅且合成路线较长，收率较低等问题，集中研究以解决合成内修饰（硫）脲基团的深穴空腔大环分子及其分子识别行为为目标。拟开展此类大环分子的设计、合成与修饰方法、及其在不同溶剂环境下分子识别性能研究，并在此基础上构建基于（硫）脲基团的深穴空腔大环的复杂结构。通过有机合成策略合成含（硫）脲基团的深穴空腔大环分子，掌握其分子骨架构建及其侧链修饰与衍生的高效通用方法；利用超分子化学研究手段探索此类大环分子对不同类型客体的分子识别行为的研究。实现在深穴大环空腔以及功能性基团的双重作用下对客体的识别作用，为模拟生物体系中的识别过程打下基础。

Macrocyclic compounds have become the main research area of supramolecular chemistry because of their special molecular structure and excellent molecular recognition performance. In this project, we want to solve the problems of synthesized macrocyclic compounds with functional groups which have shallow cavity, long synthetic route and low yield, and focus on their molecular recognition behavior. It is propose to study the design, synthesis and modification of the macrocyclic molecules, as well as their molecular recognition performance in different solvent environments. Constructing the complex structure of the deep cavity macrocyclic based on the (thio) urea groups and synthesis of deep cavity macrocyclic molecules containing (thio) urea groups was carried out by organic synthesis strategy, and an efficient general method for molecular skeleton construction, side chain modification. Supramolecular chemistry is used to explore the molecular recognition of different types of macrocyclic molecules. The recognition of guests under the dual effects of deep cavity and functional groups is realized, which lays a foundation for simulating the recognition process in biological systems.