3-O-丁-2-炔基-28-O′-乙酰基桦木蛋白

IF 0.6 Q4 CHEMISTRY, ORGANIC

Molbank Pub Date : 2023-07-04 DOI:10.3390/m1686

Elwira Chrobak, Ewa Bębenek, Monika Kadela-Tomanek

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引用次数: 0

摘要

这项工作的目的是合成一种新的28乙酰基槟榔衍生物，该衍生物含有一个在C3位置具有碳-碳三键的酯基。为了获得标题化合物，根据Steglich方法进行28乙酰基桦木醇与丁-2-炔酸的反应。通过分析核磁共振波谱（1H-NMR、13C-NMR）以及杂核单量子相干（HSQC），并通过进行杂核多键相干（HMBC）实验，对合成的化合物进行了充分表征。还进行了红外光谱和高分辨率质谱分析。此外，使用计算机方法计算了所研究分子的药代动力学参数和药物相似性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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3-O-But-2-ynoyl-28-O′-acetylbetulin

The aim of the work was the synthesis of a new 28-acetylbetulin derivative containing an ester group with a carbon–carbon triple bond in the C3 position. To obtain the title compound, a reaction of 28-acetylbetulin with but-2-ynoic acid was carried out according to the Steglich method. The synthetized compound was fully characterized by analyzing the nuclear magnetic resonance spectra (1H-NMR, 13C-NMR), as well as the heteronuclear single quantum coherence (HSQC), and by conducting a heteronuclear multiple bond coherence (HMBC) experiment. Infrared (IR) spectroscopy and high-resolution mass spectrometry (HRMS) were also performed. Additionally, pharmacokinetic parameters and drug similarity of the studied molecule were calculated using in silico methods.

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来源期刊

Molbank Chemistry-Physical and Theoretical Chemistry

CiteScore

0.70

自引率

33.30%

发文量

174

审稿时长

11 weeks

期刊介绍： •organic synthesis •biosynthesis •extraction and purification •natural product derivatives •structural elucidation (X-ray crystallography, NMR, etc.)