Easy Structural Dereplication of Natural Products by Means of Predicted Carbon-13 Nuclear Magnetic Resonance Spectroscopy Data**

IF 6.1 Q1 CHEMISTRY, MULTIDISCIPLINARY Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2022-11-07 DOI:10.1002/cmtd.202200054
Stefan Kuhn, Jean-Marc Nuzillard
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引用次数: 2

Abstract

The present article reports the creation and usage of a general natural product database for the structural dereplication of natural products. This database, acd_lotusv7, derives from the LOTUS natural products database as the sole source of chemical structures. Database construction also relies on the commercial “ACD/C+H Predictors and DB” software for the prediction of the carbon-13 nuclear magnetic resonance (NMR) spectral data associated with structures. The linkage of each natural compound with a Wikidata resource identifier already present in LOTUS accelerates the access to the primary literature data such as biologic origin and bibliographic references. The open source nmrshiftdb2 web interface and search engine provide a simple and free way to retrieve compound structures stored in acd_lotusv7 from carbon-13 data and to analyze search results. Dereplication is illustrated by the easy and free retrieval of the structure of three natural compounds of low, medium, and high complexity from published lists of carbon-13 NMR chemical shifts.

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利用预测碳- 13核磁共振波谱数据对天然产物进行简单的结构复制**
本文报道了一个用于天然产物结构复制的通用天然产物数据库的创建和使用。这个数据库acd_lotusv7派生自LOTUS天然产物数据库,作为化学结构的唯一来源。数据库的构建还依赖于商用的“ACD/C+H Predictors and DB”软件,用于预测与结构相关的碳-13核磁共振(NMR)光谱数据。每种天然化合物与LOTUS中已经存在的Wikidata资源标识符的链接加速了对原始文献数据(如生物来源和书目参考)的访问。开源的nmrshiftdb2 web界面和搜索引擎提供了一种简单而免费的方式,可以从碳-13数据中检索存储在acd_lotusv7中的复合结构,并分析搜索结果。从已发表的碳-13核磁共振化学位移列表中轻松免费地检索到低、中、高复杂度的三种天然化合物的结构,说明了重复。
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