Computational 1 H and 13 C NMR of strychnobaillonine: on the way to larger molecules calculated at lower computational costs,Magnetic Resonance in Chemistry

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Computational 1 H and 13 C NMR of strychnobaillonine: on the way to larger molecules calculated at lower computational costs
Magnetic Resonance in Chemistry ( IF 1.9 ) Pub Date : 2020-08-31 , DOI: 10.1002/mrc.5088
Valentin A. Semenov ₁ , Leonid B. Krivdin ₁

Affiliation

The 1H and 13C NMR chemical shifts of strychnobaillonine, a very large dimeric indole alkaloid, consisting of as many as 46 nonhydrogen atoms, were calculated with using the established earlier the most effective computational protocol, PBE0/pcSseg-2//pcseg-2. A very good result was achieved at this level, characterized by the root mean square deviation of only 0.14 ppm for protons and 2.4 ppm for carbons, which enabled the verification of the configurations of its all 13 asymmetrical centers. Essential deviations of the calculated and experimental 1H NMR spectrum of strychnobaillonine were established in several cases, which enabled the performance of some additional NMR assignments and reassignments of the originally proposed structure.

中文翻译：

马钱子碱的计算 1 H 和 13 C NMR：以更低的计算成本计算出更大的分子

马钱子碱是一种非常大的二聚吲哚生物碱，由多达 46 个非氢原子组成，其 1H 和 13C NMR 化学位移是使用早期建立的最有效的计算协议 PBE0/pcSseg-2//pcseg-2 计算的。在这个水平上取得了非常好的结果，其特征是质子的均方根偏差仅为 0.14 ppm，碳的均方根偏差为 2.4 ppm，这使得验证其所有 13 个不对称中心的配置成为可能。在几种情况下确定了马钱子碱的计算和实验 1H NMR 谱的基本偏差，这使得能够对最初提出的结构进行一些额外的 NMR 分配和重新分配。

更新日期：2020-08-31

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