论文部分内容阅读
本文介绍了一个从C-13 NMR谱数据自动推断简单有机化合物结构的计算机系统.该系统基于拓扑子结构/C-13 NMR化学位移相关模型推导候选子结构,然后用部分重叠的方法将这些子结构拼装成候选结构,同时用模拟C-13 NMR谱的方法估评候选(子)结构.将文献上报道的247个单官能团开链化合物作为未知物进行解析,成功率为97.2%.
This paper presents a computer system that automatically deduces structures of simple organic compounds from C-13 NMR spectral data. The system derives candidate substructures based on topological substructure / C-13 NMR chemical shift correlation models and then uses partial overlap The structures were assembled into candidate structures, and the candidate (subs) structures were evaluated by the method of simulating C-13 NMR spectroscopy. The resolution of the reported 247 monofunctional open-chain compounds as unknowns was 97.2%.