Calculated and experimental 1 H and 13 C NMR assignments for cannabicitran
Calculated and experimental 1 H and 13 C NMR assignments for cannabicitran
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大麻素的计算和实验 1 H 和 13 C NMR 归属
DOI：
10.1002/mrc.5224
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发表时间：
2021
影响因子：
2
通讯作者：
Williamson, R. Thomas
中科院分区：
文献类型：
--
作者：
Wood, Jared S.;Gordon, William H.;Morgan, Jeremy B.;Williamson, R. Thomas
Cannabicitran是大麻产生的一种重要的大麻素天然产物，在“纯化的”商业大麻二酚（CBD）提取物制剂中经常以令人惊讶的高水平（高达~10%）被发现。尽管这种分子在CBD油和其他大麻素相关产品中普遍存在，并且对大麻素用于治疗各种生理条件的兴趣迅速扩大，但只有未分配的1H NMR数据和部分明确的13 C分配已经发表。在此，我们报告了cannabicitran的完整的1H和13 C NMR归属，并比较评估了几种不同理论水平的密度泛函理论（DFT）方法计算NMR化学位移的性能。
Cannabicitran is an important cannabinoid natural product produced byCannabis sativaand 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 unassigned1H NMR data and partial unambiguous13C assignments have been published. Herein, we report the complete1H and13C 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.