The crystal structure of the title compound, C 26 H 27 O 6P, has been determined by single crystal X ray diffraction analysis. The crystal is orthorhombic with space group P2 12 12 1, a=6.154(4), b=17.199(8), c=22.180...The crystal structure of the title compound, C 26 H 27 O 6P, has been determined by single crystal X ray diffraction analysis. The crystal is orthorhombic with space group P2 12 12 1, a=6.154(4), b=17.199(8), c=22.180(3) , V=2347.6 3, D c=1.32 g/cm 3, F(000)=984, μ=1.5 cm -1 , Z =4, and final R =0.075 and R w =0.080 for 1417 reflections (I≥3σ(I)) . The X ray diffraction analysis revealed that the structure of the title compound s similar to that of its parent phosphine and the pyranose and 4, 6 O benzylidene rings remain distorted chair conformations.展开更多
目的:基于指纹图谱和网络药理学方法,分析预测白花蛇舌草[Oldenlandia diffusa(Willd.)Roxb,ODWR]的质量标志物(quality markers,Q-Marker)。方法:利用HPLC建立ODWR指纹图谱,确认共有峰;通过对照品比对和HPLC-ESI-Q-TOF-MS对共有峰进行...目的:基于指纹图谱和网络药理学方法,分析预测白花蛇舌草[Oldenlandia diffusa(Willd.)Roxb,ODWR]的质量标志物(quality markers,Q-Marker)。方法:利用HPLC建立ODWR指纹图谱,确认共有峰;通过对照品比对和HPLC-ESI-Q-TOF-MS对共有峰进行鉴定;运用网络药理学筛选和分析ODWR共有成分及炎症、肿瘤作用靶点和通路,构建“药物-成分-靶点-通路”网络,预测ODWR潜在Q-Marker;使用Auto Dock Vina软件对ODWR潜在的Q-Marker与关键靶点进行分子对接验证。结果:槲皮素-3-O-[2-O-(6-O-E-阿魏酰基)-β-D-吡喃葡糖苷]-β-D-吡喃半乳糖苷、(E/Z)-6-O-香豆酰鸡屎藤次苷甲酯、(E/Z)-6-O-阿魏酰鸡屎藤次苷甲酯成分为ODWR潜在的Q-Marker,主要通过作用于PIK3R1、NFKB1、HRAS等靶点,调控Pathways in cancer、Proteoglycans in cancer、Focal adhesion等信号通路,发挥抗炎、抗肿瘤等作用。结论:槲皮素-3-O-[2-O-(6-O-E-阿魏酰基)-β-D-吡喃葡糖苷]-β-D-吡喃半乳糖苷、(E/Z)-6-O-香豆酰鸡屎藤次苷甲酯、(E/Z)-6-O-阿魏酰鸡屎藤次苷甲酯成分可作为ODWR潜在Q-Marker。本研究为ODWR质量控制和评价提供参考,同时也为其抗炎、抗肿瘤活性成分及作用机制研究奠定基础。展开更多
文摘The crystal structure of the title compound, C 26 H 27 O 6P, has been determined by single crystal X ray diffraction analysis. The crystal is orthorhombic with space group P2 12 12 1, a=6.154(4), b=17.199(8), c=22.180(3) , V=2347.6 3, D c=1.32 g/cm 3, F(000)=984, μ=1.5 cm -1 , Z =4, and final R =0.075 and R w =0.080 for 1417 reflections (I≥3σ(I)) . The X ray diffraction analysis revealed that the structure of the title compound s similar to that of its parent phosphine and the pyranose and 4, 6 O benzylidene rings remain distorted chair conformations.
文摘目的:基于指纹图谱和网络药理学方法,分析预测白花蛇舌草[Oldenlandia diffusa(Willd.)Roxb,ODWR]的质量标志物(quality markers,Q-Marker)。方法:利用HPLC建立ODWR指纹图谱,确认共有峰;通过对照品比对和HPLC-ESI-Q-TOF-MS对共有峰进行鉴定;运用网络药理学筛选和分析ODWR共有成分及炎症、肿瘤作用靶点和通路,构建“药物-成分-靶点-通路”网络,预测ODWR潜在Q-Marker;使用Auto Dock Vina软件对ODWR潜在的Q-Marker与关键靶点进行分子对接验证。结果:槲皮素-3-O-[2-O-(6-O-E-阿魏酰基)-β-D-吡喃葡糖苷]-β-D-吡喃半乳糖苷、(E/Z)-6-O-香豆酰鸡屎藤次苷甲酯、(E/Z)-6-O-阿魏酰鸡屎藤次苷甲酯成分为ODWR潜在的Q-Marker,主要通过作用于PIK3R1、NFKB1、HRAS等靶点,调控Pathways in cancer、Proteoglycans in cancer、Focal adhesion等信号通路,发挥抗炎、抗肿瘤等作用。结论:槲皮素-3-O-[2-O-(6-O-E-阿魏酰基)-β-D-吡喃葡糖苷]-β-D-吡喃半乳糖苷、(E/Z)-6-O-香豆酰鸡屎藤次苷甲酯、(E/Z)-6-O-阿魏酰鸡屎藤次苷甲酯成分可作为ODWR潜在Q-Marker。本研究为ODWR质量控制和评价提供参考,同时也为其抗炎、抗肿瘤活性成分及作用机制研究奠定基础。