摘要
蒿甲醚是目前治疗疟疾非常有效的药物。由于其独特的药效，在临床医学中的应用比较广泛。采用太赫兹时域光谱技术测量了蒿甲醚在太赫兹波段的吸收特性，得到它在0．2～3．0THz频率范围的特征吸收谱。应用密度泛函理论和6-31G基组计算了蒿甲醚分子的结构及其在太赫兹波段的振动频率，并据此对实验光谱吸收峰进行了指认。理论计算表明，在1．26和2．73THz处的吸收峰与实验上在1．24和2．73THz处得到的吸收峰位置相对应，理论计算与实验数据吻合的较好。同时对蒿甲醚的远红外振动模式进行了识别，振动模式以分子基团的骨架振动和扭转为主要特征。对蒿甲醚太赫兹光谱特性的研究结果表明太赫兹技术是一种检测中药的有效方法，这为进一步研究蒿甲醚的药效提供了理论依据。
Haojiami is a very effective drug to treat malaria, and as a result of its unique drug efficacy, it is widely used in the clinical medicine. It was studied experimentally by terahertz （THz） time-domain spectroscopy （THz-TDS）, and the characteris- tic absorption spectra were obtained in the range of 0. 2 to 3.0 THz. In parallel with the experimental study, the density functional theory （DFT） and 6-31G basis set were applied to obtain the structure and vibrational frequencies of the haojiami molecule. The observed vibrational spectra were assigned according to the DFT calculations. Theoretical results show that 1.26 and 2.73 THz in significant agreement with experimental results at 1.24 and 2.73 THz. At the same time, haojiami＇s far infrared vibration pattern was recognized. The vibration mode takes the molecular groups skeleton vibration and the reverse as the chief feature. The results suggest that the use of the THz-TDS technique can be an effective way to inspect for Chinese medicine, and provide the theory basis for further study of the haojiami drug efficacy.
出处
《光谱学与光谱分析》
SCIE
EI
CAS
CSCD
北大核心
2009年第9期2338-2341,共4页
Spectroscopy and Spectral Analysis
基金
国家自然科学基金重大项目(10390160)资助
