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342RhodStrct_MS_F_yutang.pdf (1.53 MB)

Quantum Mechanics-Based Structure Analysis of Cyclic Monoterpene Glycosides from Rhodiola Rosea

submitted on 27.02.2020, 22:05 and posted on 02.03.2020, 12:58 by Yu Tang, J. Brent Friesen, David C. Lankin, James McAlpine, Dejan Nikolić, Matthias Niemitz, David Seigler, James Graham, Shao-Nong Chen, Guido Pauli
NMR- and MS-guided metabolomic mining for new phytoconstituents from a widely used dietary supplement, Rhodiola rosea, yielded two new (+)-myrtenol glycosides, 1 and 2, and two new cuminol glycosides (3 and 4), along with three known analogues (57). The structures of the new compounds were determined by extensive spectroscopic analysis. Quantum Mechanics-driven 1H iterative Full Spin Analysis (QM-HiFSA) decoded the spatial arrangement of the methyl groups in 1 and 2, as well as other features not recognizable by conventional methods, including higher order spin-coupling effects. The application of QM-HiFSA will provide a definitive reference point for future phytochemical and biological studies of R. rosea as a resilience botanical. Application of a new NMR data analysis software package, CT, for QM-based iteration of NMR spectra is also discussed.


Botanical Dietary Supplements for Women's Health

National Center for Complementary and Integrative Health

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Center for Natural Product Technologies at UIC (CeNAPT)

National Center for Complementary and Integrative Health

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University of Illinois at Chicago


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