基于箭叶淫羊藿素为主要代谢产物的生源途径推导及淫羊藿新化合物鉴定研究

Derivation of the biogenic pathway and identification of new compounds of Epimedium based on Yinyanghuo as the main metabolite

将淫羊藿黄酮次生代谢规律和高分辨质谱法相结合,推导验证淫羊藿新成分的化学结构。通过查阅淫羊藿化学相关文献,构建箭叶淫羊藿素的生源合成途径,推导可能存在的代谢产物,并将产物信息代入PeakView软件,将满足质量误差小于5 ppm、同位素分布正确且含有二级碎片的离子作为目标化合物,结合软件Formula Finder和Mass Calculators等功能、在线数据库(ChemSpider,Metlin和HMDB等)及二级碎片裂解规律,鉴定验证新化合物的化学结构。本实验共推导出22个代谢产物化学结构,结合高分辨质谱法在15个品种54批次淫羊藿样品中分析鉴定出了1个新成分及8个新化合物。本研究方法精简了长时间、繁琐的植化分离步骤,节约了实验成本,为具有药效活性次生代谢产物分析鉴定提供了一种新的思路和方法。

The chemical structures of new components of Epimedium were deduced and verified by combining the secondary metabolism of Epimedium flavonoids with high resolution mass spectrometry.Based on the literature of Epimedium chemistry,the biosynthesis pathway of Yinyanghuo was constructed,and the possible metabolites were deduced.This metabolite information was entered into the PeakView software program and the ions meeting the quality error of less than 5 ppm with correct isotope distribution and containing secondary fragments were taken as the target compounds.Through the use of the software Formula Finder,Mass Calculators,online database(ChemSpider,Metlin,HMDB,etc.)and the fragmentation law of secondary fragments,the chemical structures of22 metabolites were determined.One new component and eight new compounds were identified in 54 batches of Epimedium samples from 15 varieties by high resolution mass spectrometry.This study avoids the long time and tedious steps of phytochemical separation,saves experimental costs,and provides a new method for the analysis and identification of secondary metabolites with pharmacodynamic activity.