Computer-assisted structure elucidation of natural products with limited 2D NMR data: application of the StrucEluc system
Computer-assisted structure elucidation of natural products with limited 2D NMR data: application of the StrucEluc system
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DOI：
10.1002/mrc.1187
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发表时间：
2003-05-01
影响因子：
2
通讯作者：
Williams, AJ
中科院分区：
文献类型：
--
作者：
Blinov, KA;Carlson, D;Williams, AJ
本文认为战略的StrucEluc专家系统应用程序的结构阐明新的天然产物时，缺乏连接信息的质子缺陷分子的特点。它示出，在这种情况下，使用C-13 NMR谱作为输入的片段的数据库搜索允许调查员填补记录数据中的空白。已经开发了算法和程序，其允许在文库中发现的和/或由用户提出的片段嵌入在基于2D NMR数据分析构建的分子连接性图中。我们展示了三个生物碱的结构测定从cryptolepine系列使用的原则，建设和应用的用户片段库。所描述的方法似乎是最有效的手段，天然产物的结构解析与2D NMR光谱稀疏响应的特点。版权所有（C）2003约翰威利父子有限公司。
This paper considers the strategy of the StrucEluc expert system application for structure elucidation of new natural products when there is a lack of connectivity information that is characteristic of proton-deficient molecules. It is shown that in this case, a database search for fragments using a C-13 NMR spectrum as input allows an investigator to fill gaps in the recorded data. Algorithms and programs have been developed that allow fragments found in the library and/or proposed by the user to be embedded in the molecular connectivities diagrams built on the basis of 2D NMR data analysis. We demonstrate the structure determination of three alkaloids from the cryptolepine series using the principles of construction and application of a user fragment library. The approach described appears to be the most efficient means of structure elucidation for natural products with 2D NMR spectra characterized by sparse responses. Copyright (C) 2003 John Wiley Sons, Ltd.