1H and 13C NMR spectra of Strychnos alkaloids: Selected NMR updates,International Journal of Quantum Chemistry

当前位置： X-MOL 学术 › Int. J. Quantum Chem. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

1H and 13C NMR spectra of Strychnos alkaloids: Selected NMR updates
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-07-02 , DOI: 10.1002/qua.26348
Valentin A. Semenov ₁ , Dmitry O. Samultsev ₁ , Leonid B. Krivdin ₁

Affiliation

The PBE0/pcSseg‐2//pcseg‐2 calculations of ¹H and ¹³C NMR chemical shifts were performed for a classical series of 12 Strychnos alkaloids (except for the earlier studied parent strychnine), namely akuammicine, isostrychnine, rosibiline, tsilanine, spermostrychnine, diaboline, cyclostrychnine, henningsamide, strychnosilidine, strychnobrasiline, holstiine, and icajine. It was found that the calculated ¹H and ¹³C NMR chemical shifts show markedly good correlations with available experimental data, as characterized by a mean absolute error of 0.22 ppm for the range of 8 ppm for protons and 1.97 ppm for the range of 180 ppm for carbons. Complementarily, the present results provide essential NMR update and fill a gap in the NMR data of this distinguished group of vitally important natural products.

中文翻译：

马兜铃生物碱的1H和13C NMR光谱：部分NMR更新

对经典的12种Strychnos生物碱（除早先研究的亲本士的宁碱以外），进行了一系列的¹ H和¹³ C NMR化学位移的PBE0 / pcSseg-2-// pcseg-2计算，即阿古米碱，异ostchchnine，rosibiline，tsilanine，精莫士丁碱，双aboline，环孢霉碱，henningsamide，苯丙氨甲磺啶，苯丙氨溴西林，holstiine和icajine。发现计算出的¹ H和¹³C NMR化学位移与可用的实验数据显示出显着的良好相关性，其特征在于质子8 ppm范围内的平均绝对误差为0.22 ppm，碳质180 ppm范围内的平均绝对误差为1.97 ppm。作为补充，本研究结果提供了必不可少的NMR更新，并填补了这一至关重要的重要天然产物群的NMR数据中的空白。

更新日期：2020-08-29

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11