Calculated and experimental 1 H and 13 C NMR assignments for cannabicitran

• Published in: Magnetic resonance in chemistry Vol. 60; no. 2; pp. 196 - 202
• Main Authors: Wood, Jared S, Gordon, William H, Morgan, Jeremy B, Williamson, R Thomas
• Format: Journal Article
• Language: English
• Published: England 01-02-2022
• Subjects: Cannabidiol; Cannabinoids - chemistry; Cannabis - chemistry; Magnetic Resonance Imaging; Magnetic Resonance Spectroscopy; cannabicitran; 13C; NMR; CBT-C; 1H; cannabinoids; DFT calculations
• ISSN: 0749-1581; 1097-458X
• DOI: 10.1002/mrc.5224

Cannabicitran is an important cannabinoid natural product produced by Cannabis sativa and is often found at surprisingly high levels (up to ~10%) in "purified" commercial cannabidiol (CBD) extract preparations. Despite the prevalence of this molecule in CBD oil and other cannabinoid-related products, and the rapidly expanding interest in cannabinoids for treatment of a wide range of physiological conditions, only unassigned
H NMR data and partial unambiguous
C assignments have been published. Herein, we report the complete
H and
C NMR assignments of cannabicitran and comparatively evaluate the performance of several density functional theory (DFT) methods with varying levels of theory for the calculation of NMR chemical shifts.