Cryptotanshinone

A comprehensive characterization strategy for the intelligent analysis of multiple chemical components in Yangxinshi Tablet (YXST) was established. The strategy developed the deep learning-assisted mass defect filtering intelligent classification, preferred ions capture list and active exclusion (DLA-MDF-PIL-AE) data acquisition mode by online comprehensive two-dimensional liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (2DLC-Q-TOF-MS/MS). Firstly, the online 2DLC-Q-TOF-MS/MS system was constructed and the orthogonality was evaluated. Secondly, the user interface for deep learning-assisted MDF intelligent classification technology was developed and applied to compounds classification to generate preferred ion capture lists of various types compounds. Finally, molecular networking (MN), associated neutral loss (NL) fragments, and characteristic diagnosis ion (CDI) were utilized for the automatic and manual annotation of compounds, respectively. As a result, a total of 228 compounds including 80 flavanoids, 52 alkaloids, 36 phenolic acids, 15 terpenoids, 17 saponins and 28 others were preliminary identified from YXST and source attribution was assigned to them. Furthermore, 39 compounds were simultaneously quantified by ultra-high performance liquid chromatography coupled with triple quadrupole mass spectrometry (UHPLC-MS/MS) method. Conclusively, the proposed integrated strategy proved to be a powerful method for characterizing multiple components in complex natural products.

Salcastaniols A-G (1-7), seven undescribed diterpenoids, together with 29 known ones, were isolated from Salvia castanea Diels f. tomentosa Stib. Their structures, including absolute configurations, were elucidated by NMR spectroscopy analysis, ECD experiments and quantum chemical calculation. The in vitro cholinesterase inhibitory activities of all isolates were evaluated using modified Ellman's method. Ten compounds exhibited AChE inhibitory activities with IC₅₀ values ranging from 0.15 ± 0.01-5.36 ± 0.25 μM. Among them, compound 1 significantly inhibited in vitro AChE. Furthermore, 1 had the highest affinity (-7.15 kcal/mol) in comparison to the positive control (galantamine, -6.00 kcal/mol) with activity site of AChE in molecular docking experiment. These studies supported the possibilities for the development of new anti-Alzheimer's drugs.