CAJ | 학술논문

采用密度泛函理论的 DFT/B3LYP/6-311+G(d,p)方法和基组,对左炔诺孕酮药物分子的紫外-可见光谱（UV-Vis），红外光谱（IR）,核磁共振（1HNMR）吸收光谱进行了理论模拟和指认。自然电荷（NBO）值计算表明，左炔诺孕酮分子活性最强的部位连有碳碳叁键的碳上的羟基，很可能是其发挥药理活性的亲电和亲核反应中心。
채용밀도범함이론적 DFT/B3LYP/6-311+G(d,p)방법화기조,대좌결낙잉동약물분자적자외-가견광보（UV-Vis），홍외광보（IR）,핵자공진（1HNMR）흡수광보진행료이론모의화지인。자연전하（NBO）치계산표명，좌결낙잉동분자활성최강적부위련유탄탄참건적탄상적간기，흔가능시기발휘약리활성적친전화친핵반응중심。
Using density functional theory DFT/B3LYP/6-311 + G (d, p) method and basis set, levonorgestrel’s electronic spectra of UV-Vis spectroscopy, IR spectroscopy, 1HNMR spectrum and fluorescence spectroscopy were theoretically simulated and identified. Natural charge calculation shows that the hydroxyl on C atom of carbon-carbon triple bond may play the pharmacological activity center of electrophilic and nucleophilic reaction.