目的 通过气相色谱-串联质谱联用技术（GC-MS/MS），探讨经典名方小续命汤在不同溶剂萃取条件下的挥发性成分差异和特性，优选小续命汤挥发性成分的萃取溶剂。方法 利用GC-MS/MS研究小续命汤中石油醚、正己烷、二甲苯、氯仿、乙醚、醋酸乙酯、正丁醇萃取部位的挥发性成分，利用化学计量学分析方法对小续命汤不同溶剂萃取组进行差异性分析。利用统计学分析方法对小续命汤不同萃取溶剂萃取的挥发性成分进行类型与数量的可视化。利用分子对接技术预测小续命汤中潜在标志挥发性成分与缺血性卒中关键靶点的结合能力。结果 在小续命汤中共检出11类63种挥发性成分。醋酸乙酯萃取部位指认出31个挥发性成分，氯仿、正己烷萃取部位指认出28个挥发性成分，石油醚萃取部位指认出26个挥发性成分，乙醚、正丁醇萃取部位指认出25个挥发性成分，二甲苯萃取部位指认出20个挥发性成分。以各挥发性成分的峰面积、口服利用度及归一化百分含量为指标对63种成分进行筛选，与缺血性卒中关键靶点白细胞介素-6（interleukin-6，IL-6）、血管内皮生长因子A（vascular endothelial growth factor A，VEGFA）和肿瘤蛋白p53（tumor protein p53，TP53）进行分子对接，结果显示洋川芎内酯A、6-姜辣素、顺式肉桂醛、人参炔醇、美迪紫檀素、8-姜烯酚、姜辣二酮结合能较低。结论 通过研究不同萃取溶剂中内在成分及其差异性，确定了经典名方小续命汤中潜在标志挥发性成分，优选醋酸乙酯、乙醚、氯仿作为后续小续命汤挥发性成分的萃取溶剂。

Objective Using gas chromatography-tandem mass spectrometry (GC-MS/MS) to investigate the differences and characteristics of volatile components in the classical formula Xiaoxuming Decoction (小续命汤) under different solvent extraction conditions, aiming to select the optimal solvent for studying the volatile components of Xiaoxuming Decoction. Methods GC-MS/MS was employed to analyze the volatile components in the petroleum ether, n-hexane, xylene, chloroform, diethyl ether, ethyl acetate, and n-butanol extracts of Xiaoxuming Decoction. Chemometric analysis was used to evaluate the differences of different solvent extraction groups of Xiaoxuming Decoction, while statistical methods were applied to visualize the types and quantities of these components. Molecular docking was conducted to predict the binding ability of potential marker volatile components inXiaoxuming Decoction with key targets of ischemic stroke. Results A total of 63 volatile components belonging to 11 categories were identified in Xiaoxuming Decoction. Ethyl acetate extraction identified 31 volatile components, chloroform and n-hexane extraction identified 28 components, petroleum ether extraction identified 26 components, diethyl ether and n-butanol extraction identified 25 components, and xylene extraction identified 20 components. Using peak area, oral bioavailability, and normalized percentage content as indicators, 63 components were screened and docked with ischemic stroke key targets interleukin-6 (IL-6), vascular endothelial growth factor A (VEGFA), and tumor protein p53 (TP53). The results showed that ligustilide A, 6-gingerol, cis-cinnamaldehyde, panaxynol, medioresinol, 8-gingerol, and gingerdione exhibited lower binding energies. Conclusion By studying the intrinsic components and their differences in different extraction solvents, representative volatile components of the classical formula Xiaoxuming Decoction were identified. Ethyl acetate, diethyl ether, and chloroform were selected as the optimal solvents for further research on the volatile components of Xiaoxuming Decoction.

R284.1

广州市基础与应用基础研究计划项目（2025A03J3889）；国家自然科学基金资助项目（82174209）