Abstract: A multiple linear regression model for calculating ¹³C chemical shifts in acridone alkaloids from the structural indices namely the atomic electronegative interaction (AEIV) vector and the atomic hybridation state index (AHSI) was established. ¹³C chemical shifts of 792 equivalent carbon atoms in 42 acridone alkaloids were calculated based on their AEIV and AHSI indices. The correlation coefficients and standard deviation of modeling estimation and leave-one-out cross-validation are 0.957, 0.956 and 12.247,12.331, respectively. An external prediction set was applied to validate the prediction capabilities of the model. The results show that both AEIV and AHSI are excellent topological indices with satisfactory estimation stability and favorable predictive ability.

Key words: ¹³C nuclear magnetic resonance, atomic electronegativity interaction vector, atomic hybridization state index, acridone alkaloid