Structure-activity-relationships of biologically or catalytically active species from the determination of the 3D structure by NMR

通过 NMR 确定 3D 结构，得出生物或催化活性物质的结构-活性关系

• 批准号: 197374036
• 负责人: Professorin Dr. Christina Marie Thiele
• 金额: --
• 依托单位: Arbeitskreis Thiele
• 依托单位国家: 德国
• 项目类别: Research Units
• 财政年份: 2011
• 资助国家: 德国
• 起止时间: 2010-12-31 至 2015-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/197374036?language=en
• 关键词: Structure; activity; relationships; biologically; catalytically

The focus of the Emmy Noether junior research group lies on the determination of the 3D structure of organic compounds and biologically active species by NMR spectroscopy (in orienting media). Information on the solution conformation and relative configuration is usually obtained from the angular dependence of 3J couplings and the distance dependence of the NOE. During the last eight years an additional NMR parameter, the residual dipolar coupling (RDC), was introduced. There are, however, hitherto very few applications on conformationally flexible compounds and on the determination of the absolute configuration. These aspects as well as the necessary methodological developments (in terms of alignment media, treatment of flexibility and determination of absolute configuration) will be covered within this junior research group.

Emmy Noether初级研究小组的重点在于通过NMR光谱（在定向介质中）确定有机化合物和生物活性物质的3D结构。关于溶液构象和相对构型的信息通常从3J耦合的角度依赖性和NOE的距离依赖性获得。在过去的八年中，一个额外的NMR参数，剩余偶极耦合（RDC），被引入。然而，迄今为止，很少应用于构象灵活的化合物和绝对构型的测定。这些方面以及必要的方法学发展（在对齐介质，灵活性的治疗和绝对配置的确定方面）将在这个初级研究小组中涵盖。

项目成果

RDC-based determination of the relative configuration of the fungicidal cyclopentenone 4,6-diacetylhygrophorone A12..

• DOI: 10.1021/np300728b
• 发表时间: 2013-05
• 期刊: Journal of natural products
• 影响因子: 5.1
• 作者: V. Schmidts;Maic Fredersdorf;Tilo Lübken;A. Porzel;N. Arnold;L. Wessjohann;C. Thiele

The absolute configuration of dibromopalau'amine.

• DOI: 10.1002/ejoc.201001392
• 发表时间: 2010-12
• 期刊: European Journal of Organic Chemistry
• 影响因子: 2.8
• 作者: U. Reinscheid;M. Köck;Christine Cychon;V. Schmidts;C. Thiele;C. Griesinger

On the treatment of conformational flexibility when using residual dipolar couplings for structure determination.

关于使用残余偶极耦合进行结构测定时构象灵活性的处理

• DOI: 10.1002/anie.200902398
• 发表时间: 2009
• 期刊: Angewandte Chemie
• 作者: C. M. Thiele;V. Schmidts;B. Böttcher;I. Louzao;R. Berger;A. Maliniak;B. Stevensson
• 通讯作者: B. Stevensson

Use of local alignment tensors for the determination of relative configurations in organic compounds.

• DOI: 10.1021/ja904536b
• 发表时间: 2009-08
• 期刊: Journal of the American Chemical Society
• 影响因子: 15
• 作者: C. Thiele;A. Maliniak;Baltzar Stevensson