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The DFT quantum method has become a useful computational tool to aid in the interpretation of experimental data from natural NMR products. Recently, a dihydrochalcone: 1(5,7-dihydroxy-2,2dimethylchroman-6-yl) -3(2,2-dimethylchroman-6-yl) propan-1-one (1) was isolated from species Metrodorea stipularis. The computational method DFT/B3LYP/cc-pVDZ was used to optimize the structures the chemical structure of dihydrochalcone and to calculate chemical shifts (δH and δC). δH and δC were calculated and compared with the experimental data. Comparison of the NMR data by simple linear regression (SLR) showed satisfactory statistical results with a correlation coefficient (R2) and predictive ability (Q2) of over 97% thus demonstrating the efficiency of the method used.

THEORETICAL STUDY OF SPECTROSCOPIC DATA OF A DIHIDROCHALCONE FROM THE NATURAL PRODUCT METRODOREA STIPULARIS