Clemens-Schöpf-Institut für Organische Chemie und Biochemie, Technical University of Darmstadt, Alarich-Weiss-Str. 16, 64287 Darmstadt, Germany.
J Org Chem. 2021 Nov 5;86(21):15387-15402. doi: 10.1021/acs.joc.1c01926. Epub 2021 Oct 22.
Residual dipolar couplings (RDCs) become increasingly important as additional NMR parameters in the structure elucidation of organic compounds but are usually used in fitting procedures to discriminate between (computed) structures that are in accordance with RDCs and others that can be ruled out. Thus, the determination of configurations requires prior structural information. The direct use of RDCs as restraints to construct structures based on RDCs has only recently begun also in organic compounds. No protocol has been published though that uses the vector and dynamics information available in multialignment data sets directly for the joint determination of conformation and configuration of organic compounds. This is proposed in the current study. We show that by employing these data, even a flat or random start structure converges into the correctly configured structure when employing multiple alignment data sets in our iterative procedure. The requirements in terms of the number of RDCs and alignment media necessary are discussed in detail.
残基偶极耦合（RDCs）在有机化合物结构阐明中作为附加的 NMR 参数变得越来越重要，但通常用于拟合程序中，以区分符合 RDCs 的（计算）结构和可以排除的其他结构。因此，构型的确定需要预先的结构信息。直接将 RDC 用作约束条件，基于 RDC 构建结构，这种方法最近也开始应用于有机化合物。尽管已经提出了一种方法，即使用多序列比对数据集的矢量和动力学信息，直接用于有机化合物构象和构型的联合确定。在本研究中，我们展示了即使在平坦或随机起始结构的情况下，通过使用多序列比对数据集，在我们的迭代过程中，也可以将其收敛到正确配置的结构。我们详细讨论了所需的 RDC 数量和比对介质的要求。
