Waltenberger Birgit, Rollinger Judith M, Griesser Ulrich J, Stuppner Hermann, Gelbrich Thomas
Institute of Pharmacy, University of Innsbruck, Innrain 52c, 6020 Innsbruck, Austria.
Acta Crystallogr C. 2011 Oct;67(Pt 10):o409-12. doi: 10.1107/S0108270111035761. Epub 2011 Sep 29.
The stereochemistry of the iridoid plumeridoid C, C(15)H(18)O(7), was established by X-ray single-crystal structure analysis, giving (2'R,3R,4R,4aS,7aR)-methyl 3-hydroxy-4'-[(S)-1-hydroxyethyl]-5'-oxo-3,4,4a,7a-tetrahydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate. The absolute structure of the title compound was determined on the basis of the Flack x parameter and Bayesian statistics on Bijvoet differences. The hydrogen-bond donor and acceptor functions of the two hydroxy groups are employed in the formation of O-H···O-bonded helical chains.
通过X射线单晶结构分析确定了环烯醚萜类化合物羽扇豆苷C（C₁₅H₁₈O₇）的立体化学结构，其结构为(2'R,3R,4R,4aS,7aR)-3-羟基-4'-[(S)-1-羟乙基]-5'-氧代-3,4,4a,7a-四氢-1H,5'H-螺[环戊[c]吡喃-7,2'-呋喃]-4-羧酸甲酯。基于Flack x参数和对Bijvoet差值的贝叶斯统计确定了标题化合物的绝对结构。两个羟基的氢键供体和受体功能用于形成O-H···O键合的螺旋链。
