【摘要】 甾体药物 (LIVIAL) 1在微酸性条件下发生重排反应得另一化合物 2 .对化合物 1 ,2应用NMR梯度场反相实验 (GCOSY ,GNOESY ,GHMQC和GHMBC)进行深入的NMR研究 ,归属了化合物 1 ,2的1H ,13 CNMR的化学位移 .讨论了它们的立体化学及反应历程 ,并对其进行了计算机分子模拟 .更多还原

【Abstract】 When being put into CDCl\-3 (slightly acidic condition), the double bond of steroid drug (LIVIAL) will rearrange 24 hours. This paper shows that the 2D NMR techniques were successfully performed to determine the structures of compound 1 and compound 2. All of the \{\}\+1H and \{\}\+\{13\}C NNR chemical shifts were assigned by 1D and 2D NMR. Their stereochemistry was discussed, too. The structures of compound 1 and compound 2 were simulated by computer molecular modeling. Their results agree with those of 2D NMR.更多还原