南海软珊瑚中四个新二萜及其基于密度泛函理论的结构解析。
Four New Diterpenoids from the South China Sea Soft Coral and DFT-Based Structure Elucidation.
机构信息
College of Pharmacy, Guangdong Medical University, Zhanjiang 524023, China.
State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.
出版信息
Molecules. 2023 Sep 30;28(19):6892. doi: 10.3390/molecules28196892.
Three new cembranoids (-) and a new casbanoid (), along with three known analogues (-), have been isolated from the soft coral collected off Ximao Island. The structures, including the absolute configurations of new compounds, were established using extensive spectroscopic data analysis, time-dependent density functional theory/electronic circular dichroism (TDDFT-ECD) calculations, and the comparison with spectroscopic data of known compounds. In the in vitro bioassay, compounds and exhibited moderate cytotoxic activities against human erythroleukemia (HEL) cell lines, with IC values of 37.1 and 42.4 μM, respectively.
从西沙群岛采集的软珊瑚中分离得到了 3 个新的海松烷型倍半萜（-）和 1 个新的卡烷型倍半萜（），以及 3 个已知类似物（-）。通过广泛的光谱数据分析、含时密度泛函理论/电子圆二色性（TDDFT-ECD）计算以及与已知化合物光谱数据的比较，确定了这些化合物的结构，包括新化合物的绝对构型。在体外生物测定中，化合物和对人红白血病（HEL）细胞系表现出中等的细胞毒性活性，IC 值分别为 37.1 和 42.4 μM。
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