【摘要】 应用分子力场UFF,半经验PM3及从头算HF/3-21G3种方法对脱氧青蒿素分子进行几何优化,得到3个优势构型,对它们使用GIAO方法在HF/6-311+G(2d,p)水平上计算磁屏蔽张量后,预测出3套脱氧青蒿素核磁共振氢谱及碳谱。这3套谱图与实验谱图比较,显示由HF/3-21G法优化的构型,计算出的核磁共振谱图最精确。更多还原

【Abstract】 Three methods,i.e.,UFF,PM3,and HF/3-21G were employed to study the geometry of deoxoartemisinin.The shielding tensors were computed with GIAO method at HF/6-311+G（2d,p） level,and δ¹H-NMR and δ¹³C-NMR for three geometries of deoxoartemisinin were predicted.The comparison of predicted values with the experimental values indicated that predicted chemical shifts based on the geometry optimized by HF/3-21 were the most accurate among the three methods.更多还原