阿尔塔波醇，一种来自树蒿的去甲石竹烯倍半萜醇。通过核磁共振数据和计算分析确定其立体结构。

Artarborol, a nor-caryophyllane sesquiterpene alcohol from Artemisia arborescens. stereostructure assignment through concurrence of NMR data and computational analysis.

作者信息

Fattorusso Caterina, Stendardo Emiliano, Appendino Giovanni, Fattorusso Ernesto, Luciano Paolo, Romano Adriana, Taglialatela-Scafati Orazio

机构信息

Dipartimento di Chimica delle Sostanze Naturali, Università di Napoli Federico II, Via D. Montesano 49, I-80131 Napoli, Italy.

出版信息

Org Lett. 2007 Jun 7;9(12):2377-80. doi: 10.1021/ol070803s. Epub 2007 May 10.

DOI:10.1021/ol070803s

PMID:17489600

Abstract

A nor-caryophyllane derivative, artarborol, has been isolated from wormwood (Artemisia arborescens) and its stereostructure established by using a combination of chemical derivatization, NMR data, molecular modeling, and quantum-mechanical calculations. In particular, comparison of experimental 13C NMR data with a Boltzmann-weighed average of 13C NMR chemical shifts, calculated by ab initio DFT method, supported the stereochemical assignment.

摘要

一种降蒈叶烷衍生物——青蒿醇，已从青蒿（Artemisia arborescens）中分离出来，其立体结构通过化学衍生化、核磁共振数据、分子建模和量子力学计算相结合的方法得以确定。特别是，将实验测得的13C核磁共振数据与通过从头算密度泛函理论方法计算得到的13C核磁共振化学位移的玻尔兹曼加权平均值进行比较，支持了立体化学归属。