海洋天然产物 Trichodermaxanthone分子光谱的理论研究

Theoretical Study of Trichodermaxanthone Molecular Spectrum on the Marine Natural Product

摘要:

文章采用密度泛函理论 B3LYP方法,研究了一种来源于海洋黄绿木霉的天然产物 trichodermaxanthone。用 6-311G基组计算了分子的最稳定构型及其前线轨道分布。在稳定构型的基础上用同样的理论方法和基组计算了该分子的红外振动频率及核磁共振碳谱(13C NMR)。根据红外吸收峰强度将红外光谱分成 3个区域,讨论了各区域的振动模式,对理论计算的 13C NMR化学位移进行了归属分析,并将理论结果与实验结果相比较,发现二者吻合度很高。

Abstract:

A natural product trichodermaxanthone from the marine-derived fungus Trichoderma aureoviride was studiedby density functional theory method. The stable structure and molecular orbital of trichodermaxanthone were calculated bythe method of B3LYP at 6-311G level. Based on the stable configuration, the infrared vibration frequency and 13C NMR of trichodermaxanthone molecule were calculated by the same method. According to the vibration intensity, the infrared spec?troscopy (IR) were divided into three regions, and their vibration mode were studied respectively. Then chemical shiftof 13C NMR were analized and compared with the data of the experiment. The results showe that the theoretical data is ingood agreement with the experimental data.