Theoretical Spectral investigation of a bioactive Benzenoid Isolated from Mimusops elengi
Journal Title: IOSR Journal of Pharmacy (IOSRPHR) - Year 2013, Vol 3, Issue 11
Abstract
The bioactive aromatic aldehyde, vanillin (3-methoxy 4-hydroxy benzaldehyde) is isolated from stem bark of the medicinal plant Mimusops elengi for the first time. Elucidation of structure is achieved with the help of spectral data derived from GC-MS, FTIR, 1HNMR and 13CNMR analysis. The structure of 3-methoxy 4-hydroxy benzaldehyde is examined by use of the HF (6-31G*level), Density Functional Theory, DFT (6-31G*level) and hybrid functional B3LYP. Using the optimized structure of this compound IR, 1HNMR and 13CNMR data is calculated and compared with the experimental data. The results are discussed in this article. It shows good relation between theoretically calculated and observed values for IR wave numbers. The chemical shifts are in good comparison for 1HNMR and 13CNMR spectra too.
Authors and Affiliations
Asha A. Kale , Navin Suryavanshi
Keywords
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