Journal
CHINESE JOURNAL OF NATURAL MEDICINES
Volume 19, Issue 8, Pages 632-640Publisher
CHINESE JOURNAL NATURAL MEDICINES
DOI: 10.1016/S1875-5364(21)60063-8
Keywords
TDDFT-ECD; DFT calculation; Callicarpa nudiflora; 3; 4-seco-Isopimarane; 3; 4-seco-Pimarane
Funding
- China Na-tional Key RD Program [2017YFE0195100, 2018YFC, 707000]
- National Natural Science Foundation of China [21920102003, 81903485]
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In this study, new compounds were identified and characterized in the extract of Callicarpa nudiflora using various analytical techniques, including MS, NMR spectroscopy, and computational calculations.
A phytochemical investigation was carried out on the extract of a medicinal plant Callicarpa nudiflora, resulting in the characterization of five new 3, 4-seco-isopimarane (1-5) and one new 3, 4-seco-pimarane diterpenoid (6), together with four known compounds. The structures of the new compounds were fully elucidated by extensive analysis of MS, 1D and 2D NMR spectroscopic data, and time-dependent density functional theory (TDDFT) calculation of electronic circular dichroism (ECD) spectra, and DFT calculations for NMR chemical shifts and optical rotations.
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