Use of carbon-13 NMR to identify known natural products by querying a nuclear magnetic resonance database—An assessment

IF 1.9 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Magnetic Resonance in Chemistry Pub Date : 2023-08-15 DOI:10.1002/mrc.5386
Jean-Marc Nuzillard
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引用次数: 1

Abstract

The quick identification of known organic low molecular weight compounds, also known as structural dereplication, is a highly important task in the chemical profiling of natural resource extracts. To that end, a method that relies on carbon-13 nuclear magnetic resonance (NMR) spectroscopy, elaborated in earlier works of the author's research group, requires the availability of a dedicated database that establishes relationships between chemical structures, biological and chemical taxonomy, and spectroscopy. The construction of such a database, called acd_lotus, was reported earlier, and its usefulness was illustrated by only three examples. This article presents the results of structure searches carried out starting from 58 carbon-13 NMR data sets recorded on compounds selected in the metabolomics section of the biological magnetic resonance bank (BMRB). Two compound retrieval methods were employed. The first one involves searching in the acd_lotus database using commercial software. The second one operates through the freely accessible web interface of the nmrshiftdb2 database, which includes the compounds present in acd_lotus and many others. The two structural dereplication methods have proved to be efficient and can be used together in a complementary way.

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使用碳13核磁共振通过查询核磁共振数据库来鉴定已知的天然产物评估。
快速鉴定已知的有机低分子量化合物,也称为结构去复制,是天然资源提取物化学分析中的一项非常重要的任务。为此,作者研究小组的早期工作中阐述了一种依赖于碳-13核磁共振(NMR)光谱的方法,该方法需要一个专门的数据库来建立化学结构、生物和化学分类学以及光谱之间的关系。这样一个名为acd_lotus的数据库的构建在前面已经报道过了,它的有用性只通过三个例子来说明。本文介绍了从生物磁共振库(BMRB)代谢组学部分中选择的化合物上记录的58个碳-13 NMR数据集开始进行的结构搜索的结果。采用了两种复合检索方法。第一个是使用商业软件在acd_lotus数据库中进行搜索。第二个是通过nmrshiftdb2数据库的可自由访问的web界面进行操作,该数据库包括acd_lotus和许多其他数据库中的化合物。这两种结构去复制方法已被证明是有效的,并且可以以互补的方式一起使用。
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来源期刊
CiteScore
4.70
自引率
10.00%
发文量
99
审稿时长
1 months
期刊介绍: MRC is devoted to the rapid publication of papers which are concerned with the development of magnetic resonance techniques, or in which the application of such techniques plays a pivotal part. Contributions from scientists working in all areas of NMR, ESR and NQR are invited, and papers describing applications in all branches of chemistry, structural biology and materials chemistry are published. The journal is of particular interest not only to scientists working in academic research, but also those working in commercial organisations who need to keep up-to-date with the latest practical applications of magnetic resonance techniques.
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