Theoretical study on molecular structures and spectral properties of ginkgolides
In this work,four ginkgolide molecules(ginkgolides A,B,C and J)were selected as the research ob-jects,and their structures and spectral properties were investigated by density functional theory method.Our results indicated that the molecular skeleton of ginkgolides has a relatively stable structures by changing the substituents on ginkgolides.Based on the optimized structures,we calculated the Infrared(IR),Raman,vibrational circular di-chroism(VCD)spectral properties of four ginkgolide molecules.We found that the IR spectra of the four ginkgol-ide molecules have obvious difference at 1100 cm-1,and this peak is mainly the stretching vibration mode of the C-O-C bond in ginkgolides.For the Raman spectra,the stretching vibration of the hydroxyl group is located at 3200 cm-1,where ginkgolides A,B and C split into two peaks,while ginkgolide J displays a somewhat wide vibra-tional peak.For the VCD spectra,we found that four ginkgolide molecules are distinctly different around 3800 cm-1.
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