Physical Sciences Department, Rosary College of Arts and Sciences, Dominican University, River Forest, Illinois 60305, United States.
NMR Solutions Ltd., Puijonkatu 24 B 5, 70110 Kuopio, Finland.
J Nat Prod. 2020 Jun 26;83(6):1950-1959. doi: 10.1021/acs.jnatprod.0c00212. Epub 2020 May 28.
NMR- and MS-guided metabolomic mining for new phytoconstituents from a widely used dietary supplement, , yielded two new (+)-myrtenol glycosides, and , and two new cuminol glycosides, and , along with three known analogues, -. The structures of the new compounds were determined by extensive spectroscopic data analysis. Quantum mechanics-driven H iterative full spin analysis (QM-HiFSA) decoded the spatial arrangement of the methyl groups in and , as well as other features not recognizable by conventional methods, including higher order spin-coupling effects. Expanding applied HiFSA methodology to monoterpene glycosides advances the toolbox for stereochemical assignments, facilitates their structural dereplication, and provides a more definitive reference point for future phytochemical and biological studies of as a resilience botanical. Application of a new NMR data analysis software package, CT, for QM-based iteration of NMR spectra is also discussed.
基于 NMR 和 MS 的代谢组学挖掘，从一种广泛使用的膳食补充剂中获得了两种新的（+）-桃金娘烯醇糖苷和两种新的 cuminol 糖苷，以及三种已知的类似物。通过广泛的光谱数据分析确定了新化合物的结构。量子力学驱动的 H 迭代全自旋分析（QM-HiFSA）解码了和中的甲基的空间排列，以及常规方法无法识别的其他特征，包括更高阶的自旋偶合效应。将应用 HiFSA 方法扩展到单萜糖苷中，可推进立体化学分配的工具包，促进其结构鉴定，并为作为恢复力植物的未来植物化学和生物学研究提供更明确的参考点。还讨论了一种新的 NMR 数据分析软件包 CT，用于基于 QM 的 NMR 光谱迭代。
