论文部分内容阅读
计算机辅助有机化合物结构解析工作可粗分为数据库检索和人工智能解析两大类。本文通过子结构(本文中的子结构是以碳原子为中心的β层子结构,以下同)与~(13)C-NMR谱相关性研究,并建立~(13)C-NMR谱自动解析系统。首先,采用统计方法,由已知波谱数据寻求共振碳的β层环境结构与共振碳化学位移的对应范围,产生以碳为中心原子的β层子结构-~(13)C-NMR谱相关表。在解析未知化合物结构时,由未
Computer-aided structural analysis of organic compounds can be roughly divided into two major categories of database search and artificial intelligence analysis. In this paper, the correlation between 13C-NMR spectra and ~ (13) C-NMR spectra has been studied by means of the substructure (the substructure in this paper is β-layer structure centered on carbon atoms, the same below) system. Firstly, the corresponding range of the carbon layer structure and resonance carbon chemical shift of resonance carbon was sought from the known spectral data by using the statistical method, and the β-layer structure - 13C-NMR spectrum correlation table with carbon as the central atom was generated . When analyzing unknown compound structure, never