Leptazolines A-D 的特征，来自蓝藻 sp. 的极性恶唑啉，揭示了“Willoughby-Hoye”脚本计算 NMR 化学位移的一个缺陷。
Characterization of Leptazolines A-D, Polar Oxazolines from the Cyanobacterium sp., Reveals a Glitch with the "Willoughby-Hoye" Scripts for Calculating NMR Chemical Shifts.
机构信息
Department of Chemistry , University of Hawai'i at Ma̅noa , 2545 McCarthy Mall , Honolulu , Hawaii 96822 , United States.
出版信息
Org Lett. 2019 Oct 18;21(20):8449-8453. doi: 10.1021/acs.orglett.9b03216. Epub 2019 Oct 8.
Abstract
The bioactivity-guided examination of a sp. led to the isolation of leptazolines A-D (-), from the culture media, along with two degradation products ( and ). Density functional theory nuclear magnetic resonance calculations established the relative configurations of and and revealed that the calculated shifts depended on the operating system when using the "Willoughby-Hoye" Python scripts to streamline the processing of the output files, a previously unrecognized flaw that could lead to incorrect conclusions.
摘要
从一株 sp. 的发酵液中通过生物活性导向分离，得到了四个苯并呋喃喹喔啉类生物碱：leptazolines A-D(-)，以及两个降解产物( 和 )。密度泛函理论核磁计算确定了 和 的相对构型，并且表明当使用“Willoughby-Hoye”Python 脚本简化输出文件的处理时，计算位移取决于操作系统，这是一个以前未被认识到的缺陷，可能导致错误的结论。
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