New materials and strategies for NMR based structural elucidation of organic molecules

基于核磁共振的有机分子结构解析的新材料和策略

• 批准号: 418729698
• 负责人: Professor Dr. Christian Griesinger
• 金额: --
• 依托单位: Leibniz-Forschungsinstitut für Molekulare Pharmakologie (FMP)
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2019
• 资助国家: 德国
• 起止时间: 2018-12-31 至 2021-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/418729698?language=en
• 关键词: New; materials; strategies; NMR; based

For many decades, NMR-based structural elucidation of organic molecules was dominated by the evaluation of chemical shifts, J-couplings and nuclear Overhauser effects (NOEs). In the last years it has been proved that the measurement of anisotropic NMR parameters such as residual dipolar couplings (RDCs) or more recently residual chemical shift anisotropies (RCSAs) can lead to accurate determination of constitution, configuration and conformation of complex and challenging molecules. The technique is based on the introduction of a weak molecular order using anisotropic system, e.g. lyotropic phases or mechanically strained polymer gels. Brazilian-German teams have long-term collaborations on following aspects of this field: (i) development of new chiral aligning media materials with improved mechanical and spectroscopical properties and compatible with a variety of solvents; (ii) Development of new pulse sequences and methodologies for more accurate extraction of anisotropic parameters; (iii) Development of new analysis and software tools for the determination of relative and absolute configuration using anisotropic NMR parameter; (iv) Application to demanding structural problems. The presented proposal will aim at strengthening their collaborations and put special effort on developing new alignment media for efficient and accurate measurement of carbon, proton, and even heteronuclei RCSAs. Furthermore, they will develop new strategies for interpreting anisotropic NMR data of highly flexible molecules. These new methods will be applied to solve structural problems of heterocyclic molecules, antimicrobial peptides, as well as novel natural products that exist only in very limited amounts.

几十年来，基于NMR的有机分子结构解析主要是通过化学位移，J-耦合和核Overhauser效应（NOE）的评估。在过去的几年中，已经证明，各向异性NMR参数的测量，如残余偶极耦合（RDC）或最近的残余化学位移各向异性（RCSA），可以导致复杂和具有挑战性的分子的组成，构型和构象的准确测定。该技术基于使用各向异性系统（例如溶致相或机械应变聚合物凝胶）引入弱分子有序。巴西-德国团队在该领域的以下方面进行了长期合作：㈠开发具有改进的机械和光谱特性并与各种溶剂相容的新的手性排列介质材料; ㈡开发新的脉冲序列和方法，以更准确地提取各向异性参数; ㈢开发新的分析和软件工具，利用各向异性核磁共振参数确定相对和绝对构型; ㈣应用于高要求的结构问题。提出的建议将旨在加强他们的合作，并特别努力开发新的对齐介质，以有效和准确地测量碳，质子，甚至异核RCSA。此外，他们还将开发新的策略来解释高度灵活分子的各向异性NMR数据。这些新方法将用于解决杂环分子、抗菌肽以及数量非常有限的新型天然产物的结构问题。