Relationship between the ¹³C-NMR Chemical Shift and the Carcinogenic Activity of Benz[α]anthracenes

Abstract

A thorough NMR spectroscopic investigation was made on 7, 12-dimethylbenz[α]anthracene (1) and the ¹H-and ¹³C-NMR spectra were completely assigned. We compared the ¹³C-NMR chemical shifts (δ) of three benz[α]anthracenes, including compound 1, whose carcinogenicities vary largely, and investigated the relationship of the δ and carcinogenicity. It was found that the δ values at the C1, C2, and C6 positions differed significantly between the carcinogenic and noncarcinogenic compounds.