CAJ | 학술논문

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,13C NMR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.
치체약물(LIVIAL)1재미산성조건하발생중배반응득령일화합물2.대화합물1,2응용NMR제도장반상실험(GCOSY,GNOESY,GHMQC화GHMBC)진행심입적NMR연구,귀속료화합물1,2적1H,13C NMR적화학위이.토론료타문적입체화학급반응역정,병대기진행료계산궤분자모의.
When being put into CDCl3 (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 13C 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.