【Abstract】 To discover the mechanism of side-effect brought on fluorouracilum for human, FeTPP was prepared for simulating the character of haemachrome. Equilibrium constants β, Δ rH 0- m and Δ rS 0- m in the axial coordination reaction between FeTPP and fluorouracilum were evaluated by means of spectral absorption. The structure of the complex was optimized by MM + molecular mechanics method. We found that fluorouracilum can react with FeTPP and form octahedron complex with two axial ligands. The viewpoint that fluorouracilum can damage biological function of metal porphyrin and bring about the medication sickness for human was proposed.更多还原