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通过计算机辅助结构解析和量子化学计算鉴定 的茎中的生物碱。

The identification of alkaloids from the stems of via computer-assisted structure elucidation and quantum chemical calculations.

机构信息

Key Laboratory of Computational Chemistry Based Natural Antitumor Drug Research & Development, Liaoning Province, School of Traditional Chinese Materia Medica, Shenyang Pharmaceutical University, Shenyang 110016, China.

出版信息

J Asian Nat Prod Res. 2021 Mar;23(3):217-227. doi: 10.1080/10286020.2020.1729135. Epub 2020 Feb 26.

DOI:10.1080/10286020.2020.1729135
PMID:32102545
Abstract

Four new alkaloids () and one known alkaloid were isolated from the stems of . The structures of these isolated compounds were elucidated by spectroscopic analyses, a combination of computer-assisted structure elucidation software (ACD/Structure Elucidator) and gauge-including atomic orbital (GIAO) calculation of 1 D NMR data. All compounds were evaluated for their cytotoxic activities against hepatocellular carcinoma HepG2 and Hep3B cells. However, they did not show obvious inhibitory activities.[Figure: see text].

摘要

从 的茎中分离得到了 4 个新生物碱()和 1 个已知生物碱。通过光谱分析、计算机辅助结构解析软件(ACD/Structure Elucidator)和 1D NMR 数据的加和原子轨道(GIAO)计算的组合,解析了这些分离化合物的结构。所有化合物均针对肝癌 HepG2 和 Hep3B 细胞进行了细胞毒性活性评估。然而,它们并没有表现出明显的抑制活性。[图:见正文]。

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