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首页> 外文期刊>Journal of the Brazilian Chemical Society >NMR structural analysis of (#)braznitidumine: A new indole alkaloid with 1,2,9-triazabicyclo[7.2.1] system, isolated from Aspidosperma nitidum (Apocynaceae)
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NMR structural analysis of (#)braznitidumine: A new indole alkaloid with 1,2,9-triazabicyclo[7.2.1] system, isolated from Aspidosperma nitidum (Apocynaceae)

机译：（＃）巴西硝唑胺的NMR结构分析：一种新的带有1,2,9-三氮杂双环[7.2.1]系统的吲哚生物碱，其分离自米曲霉

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摘要

The phytochemical study of the stem bark of Aspidosperma nitidum led to the isolation of a new type of indole alkaloid with a 1,2,9-triazabicyclo[7.2.1] system, which has been called braznitidumine 1. The characterization of its chemical structure was carried out by IR, UV, ESIMS, and H-1, C-13, and N-15 NMR by using 1D and 2D (H-1 H-1 COSY, H-1 H-1 NOESY, H-1 C-13 HSQC and H-1 C-13 HMBC) experiments. H-1 H-1 NOESY results showed that 1 presents a folded conformation with the approximation of the indole and the imidazolidine di-hydropyran groups. This configuration was investigated by theoretical calculations involving geometry optimization (DFT/BLYP/6-31G*) for the conformational analysis of this alkaloid. It confirmed the distance between the two groups in agreement with the NOESY experimental data.
机译：对球孢白僵菌茎皮的植物化学研究导致分离出具有1,2,9-三氮杂双环[7.2.1]系统的新型吲哚生物碱，该系统被称为巴西硝胺1。其化学结构表征使用1D和2D（H-1 H-1 COSY，H-1 H-1 NOESY，H-1 C）通过IR，UV，ESIMS和H-1，C-13和N-15 NMR进行-13 HSQC和H-1 C-13 HMBC）实验。 H-1 H-1 NOESY结果表明1具有与吲哚和咪唑烷二氢吡喃基团近似的折叠构象。通过涉及几何优化（DFT / BLYP / 6-31G *）的理论计算研究了此构型，以对该生物碱进行构象分析。它证实了两组之间的距离与NOESY实验数据一致。

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