...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of spectroscopy >FT-IR, Laser-Raman, UV-Vis, and NMR Spectroscopic Studies of Antidiabetic Molecule Nateglinide
【24h】

FT-IR, Laser-Raman, UV-Vis, and NMR Spectroscopic Studies of Antidiabetic Molecule Nateglinide

机译：抗糖尿病分子那格列奈的FT-IR，激光拉曼，UV-Vis和NMR光谱研究

获取原文
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The quantum chemical calculations and spectroscopic and theoretical characterizations of nateglinide molecule, a derivative of meglitinide and an oral antidiabetic drug, were performed using FT-IR, Laser-Raman, and NMR chemical shift and UV-Vis analysis methods. The other parameters including geometric structures, optimized geometry, vibrational frequencies, dipole moments, infrared and Raman intensities, and HOMO and LUMO energies of nateglinide molecules were studied using the density functional theory. In addition, the 13C and 1H NMRs were calculated using Gaussian 09 program with the DFT/B3LYP method at the 6-31G + (d, p) basis set. TD-DFT calculations were performed to examine the electronic transitions including orbital energies, absorption wavelengths, oscillator strengths, and excitation energies in methanol. The research was performed to provide detailed spectroscopic information of antidiabetic nateglinide molecule’s monomer conformations.
机译：使用FT-IR，Laser-Raman和NMR化学位移和UV-Vis分析方法进行了那格列奈分子，美格替尼衍生物和口服降糖药的量子化学计算以及光谱和理论表征。使用密度泛函理论研究了其他参数，包括几何结构，优化的几何结构，振动频率，偶极矩，红外和拉曼强度以及那格列奈分子的HOMO和LUMO能量。此外，使用DFT / B3LYP法的Gaussian 09程序在6-31G +（d，p）的基础上计算出13C和1H NMR。进行TD-DFT计算以检查电子跃迁，包括轨道能，吸收波长，振荡器强度和甲醇中的激发能。进行这项研究是为了提供抗糖尿病那格列奈分子分子构象的详细光谱信息。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号