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DeepSAT-Driven Discovery of Pimarane Diterpenoids from Arthrinium arundinis with Ulcerative Colitis Inhibitory
Yu Chen1, Qin Li1, Yingjie Liu1
1Hubei Key Laboratory of Natural Medicinal Chemistry and Resource Evaluation, School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology, Wuhan 430030, Hubei Province People's Republic of China.
None:
Utilizing HSQC-based DeepSAT analysis, nine undescribed pimarane diterpenoids were isolated from Arthrinium arundinis. Structurally, compounds 1 and 2 represent the first pimarane diterpenoids characterized by an aromatic A-ring system and a 1,6-dioxaspiro[4.4]nonan-4-one core. Compound 3 represents the first pimarane-kojate conjugate. Their structures were elucidated by comprehensive spectroscopic analysis, single-crystal X-ray diffraction (XRD) analyses, Mo2(OAc)4-induced circular dichroism (ICD), and electronic circular dichroism (ECD) calculations. Compound 9 alleviates dextran sodium sulfate (DSS)-induced ulcerative colitis (UC) in mice by inhibiting NF-κB/MAPK pathways.
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