天然产物的计算 NMR：以 alasmontamine A 为例探讨超大分子的途径。

Computational NMR of natural products: On the way to super large molecules exemplified with alasmontamine A.

机构信息

A.E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Irkutsk, Russia.

出版信息

Magn Reson Chem. 2022 May;60(5):515-524. doi: 10.1002/mrc.5256. Epub 2022 Feb 22.

Abstract

H and C nuclear magnetic resonance (NMR) chemical shifts of a tetrakis monoterpene indole alkaloid alasmontamine A with a molecular formula of C H N O have been calculated at the PBE0/pcSseg-2//pcseg-2 level of theory on M06-2X/aug-cc-pVDZ geometry. In the course of the preliminary conformational search, six true minimum energy conformers were identified that can contribute to the actual conformation of this huge alkaloid. Calculated chemical shifts generally demonstrated a good agreement with available experimental data characterized with a corrected mean absolute error of 0.10 ppm for the range of about 7 ppm for protons and 1.1 ppm for the range of about 160 ppm for carbons.

摘要

H 和 C 核磁共振（NMR）化学位移的四萜单萜吲哚生物碱 alasmontamine A 的分子式为 C H N O，已在 M06-2X/aug-cc-pVDZ 几何形状上在 PBE0/pcSseg-2//pcseg-2 理论水平上进行了计算。在初步构象搜索过程中，确定了六个真正的最低能量构象，这些构象可以有助于这种巨大生物碱的实际构象。计算出的化学位移通常与可用的实验数据吻合良好，质子的范围约为 7 ppm，碳的范围约为 160 ppm，其校正均方根误差为 0.10 ppm。