【摘要】 定量构效关系（QSAR）对于新型光敏剂的设计、合成、活性和毒性预测具有重要意义，基此收集整理30个相关化合物的光致毒性，将EC₅₀的对数值作为QSAR研究中的毒理学指标，根据QSAR模型的分析结果，设计质子可激活的胺化大黄酚衍生物；产物结构进行¹H-NMR、¹³C-NMR以及HRMS等表征，测试不同pH下的紫外-可见光吸收光谱和荧光光谱；以9,10-蒽二基-二（亚甲基）二丙二酸（ABDA）作为单线态氧指示剂对目标产物在相同光照时长、不同pH值下的光毒活性进行评价，并与光敏剂二氢卟吩e6（phytochlorin, Ce6）进行对比。实验结果表明：目标化合物A₃在酸性环境下，有较强的荧光强度，发射波长位于650 nm处，产生的单线态氧的量约为Ce6的7.6倍。更多还原

【Abstract】 Quantitative structure-activity relationship（QSAR） is important for the design, synthesis, activity and toxicity prediction of novel photosensitizers.The phototoxicity of 30 related compounds was collected, and the logarithm value of EC₅₀ was used as toxicological index for QSAR study.According to the analysis results of QSAR model, proton-activated aminated chrysophanol derivatives were designed reasonably.The structure of product was characterized by ¹H-NMR、¹³C-NMR and HRMS, and the UV-Vis absorption spectra and fluorescence spectra of the product were measured at different pH values.9,10-anthrene adiyl-bis（methylene）-dimalonic acid（ABDA） was used as a singlet oxygen indicator to evaluate the photoactivity of the target product under the same illumination time and different pH values, and it was compared with a photosensitizer phytochlorin e6（Ce6）.The results show that the target compound A₃ has strong fluorescence intensity in acidic environment with emission wavelength at 650 nm, and the amount of singlet oxygen produced is about 7.6 times that of Ce6.更多还原