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

preprint
submitted on 27.02.2020 and posted on 02.03.2020 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.

Funding

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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History

Email Address of Submitting Author

yutang@uic.edu

Institution

University of Illinois at Chicago

Country

United States

ORCID For Submitting Author

0000-0003-1998-3521

Declaration of Conflict of Interest

No conflict of interest

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