盐酸盐
盐酸利多卡因
碳-13核磁共振
化学
利多卡因
立体化学
医学
有机化学
麻醉
作者
Hassan M. Badawi,Wolfgang Förner,Shaikh A. Ali
标识
DOI:10.1016/j.saa.2015.07.060
摘要
The structure, vibrational and NMR spectra of the local anesthetic drug lidocaine hydrochloride monohydrate salt were investigated by B3LYP/6-311G(∗∗) calculations. The lidocaine·HCl·H2O salt is predicted to have the gauche structure as the predominant form at ambient temperature with NCCN and CNCC torsional angles of 110° and -123° as compared to 10° and -64°, respectively in the base lidocaine. The repulsive interaction between the two N-H bonds destabilized the gauche structure of lidocaine·HCl·H2O salt. The analysis of the observed vibrational spectra is consistent with the presence of the lidocaine salt in only one gauche conformation at room temperature. The (1)H and (13)C NMR spectra of lidocaine·HCl·H2O were interpreted by experimental and DFT calculated chemical shifts of the lidocaine salt. The RMSD between experimental and theoretical (1)H and (13)C chemical shifts for lidocaine·HCl·H2O is 2.32 and 8.21ppm, respectively.
科研通智能强力驱动
Strongly Powered by AbleSci AI