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
{"title":"Easy Structural Dereplication of Natural Products by Means of Predicted Carbon-13 Nuclear Magnetic Resonance Spectroscopy Data**","authors":"Stefan Kuhn,&nbsp;Jean-Marc Nuzillard","doi":"10.1002/cmtd.202200054","DOIUrl":null,"url":null,"abstract":"<p>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.</p>","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"3 4","pages":""},"PeriodicalIF":6.1000,"publicationDate":"2022-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202200054","citationCount":"2","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemistry methods : new approaches to solving problems in chemistry","FirstCategoryId":"1085","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/cmtd.202200054","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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.

Abstract Image

查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
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。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 去求助
来源期刊
CiteScore
7.30
自引率
0.00%
发文量
0
期刊最新文献
Cover Picture: Video Documented Upscaled Synthesis of Salts of the Parent Carbaborate Ion [CB11H12]−, its Undecafluorinated Form [CHB11F11]− and Useful Starting Materials for its Introduction (Chem. Methods 11/2024) Video Documented Upscaled Synthesis of Salts of the Parent Carbaborate Ion [CB11H12]−, its Undecafluorinated Form [CHB11F11]− and Useful Starting Materials for its Introduction High-Pressure Cell for In Situ Grazing Incidence XAS Characterization of Model Catalysts on Planar Supports FSscore: A Personalized Machine Learning-Based Synthetic Feasibility Score Cover Feature: (Chem. Methods 10/2024)
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1