Structure Revision of an Acorane Sesquiterpene Cordycepol A
Structure Revision of an Acorane Sesquiterpene Cordycepol A
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DOI：
10.1021/acs.orglett.6b02341
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发表时间：
2016-10-07
期刊：
影响因子：
5.2
通讯作者：
Kutateladze, Andrei G.
中科院分区：
文献类型：
--
作者：
Reddy, D. Sai;Kutateladze, Andrei G.
利用相对论力场（DU8c）参数法快速准确地计算了核自旋耦合常数（SSCCs），对最近报道的真菌冬虫夏草（Cordyceps ophioglossoides）中螺旋癸烷倍半萜虫草酚a的结构进行了修正。另外两种报告的虫草属植物B和C也被认定为分配不当。精确的SSCCs计算包含了丰富的结构信息，为结构解释提供了一种化学上直观的工具，使整个结构修正过程更具指导性和目的性，同时以协同的方式增加了化学位移的计算。
Structure revision of a recently reported spirodecane sesquiterpene, cordycepol A, from fungi Cordyceps ophioglossoides was enabled by fast and accurate calculations of nuclear spin-spin coupling constants (SSCCs) with a relativistic force field (DU8c) parametric method. Two other reported cordycepols, B and C, are also identified as misassigned. Calculations of accurate SSCCs, which contain a wealth of structural information, offer a chemically intuitive tool for structure elucidation, rendering the whole structure revision process more guided and intentional, while augmenting in a synergistic way the calculations of chemical shifts.