Williams A J, Elyashberg M E, Blinov K A, Lankin D C, Martin G E, Reynolds W F, Porco J A, Singleton C A, Su S
ChemZoo, 904 Tamaras Circle, Wake Forest, North Carolina 27587, USA.
J Nat Prod. 2008 Apr;71(4):581-8. doi: 10.1021/np070557t. Epub 2008 Feb 8.
Computer-assisted structure elucidation (CASE) using a combination of 1D and 2D NMR data has been available for a number of years. These algorithms can be considered as "logic machines" capable of deriving all plausible structures from a set of structural constraints or "axioms", defined by the spectroscopic data and associated chemical information or prior knowledge. CASE programs allow the spectroscopist not only to determine structures from spectroscopic data but also to study the dependence of the proposed structure on changes to the set of axioms. In this article, we describe the application of the ACD/Structure Elucidator expert system to help resolve the conflict between two different hypothetical hexacyclinol structures derived by different researchers from the NMR spectra of this complex natural product. It has been shown that the combination of algorithms for both structure elucidation and structure validation delivered by the expert system enables the identification of the most probable structure as well as the associated chemical shift assignments.
使用一维和二维核磁共振（NMR）数据相结合的计算机辅助结构解析（CASE）已经出现多年。这些算法可被视为“逻辑机器”，能够从一组由光谱数据、相关化学信息或先验知识定义的结构约束或“公理”中推导出所有合理的结构。CASE程序不仅允许光谱学家从光谱数据中确定结构，还能研究所提出的结构对一组公理变化的依赖性。在本文中，我们描述了ACD/Structure Elucidator专家系统的应用，以帮助解决不同研究人员从这种复杂天然产物的NMR光谱中得出的两种不同假设六环醇结构之间的冲突。结果表明，专家系统提供的结构解析和结构验证算法相结合，能够识别最可能的结构以及相关的化学位移归属。
