Data on GC/MS elution profile, (1)H and (13)C NMR spectra of 1-, 3-, and 6-Nitrobenzo[a]pyrenes

The data presented in this article is related to the research article entitled, “(13)C NMR Chemical Shift Assignments of Nitrated Benzo[a]pyrenes based on Two-dimensional Techniques and DFT/GIAO Calculations”, Kefa K. Onchoke, J. Chem. Sci. (2020) [1]. The NMR spectral profiles of nitrated benzo[a]pyrenes is presented. Further, the article describes elution profiles of 1-, 3- and 6-NBaP, the acquisition of (1)H and (13)C NMR data and the J-Coupling constants (which are useful for the assignment of peaks via 2D HMQC and HMBC techniques). The data presented is useful for developing structure-activity relationships for other nitrated polycyclic aromatic hydrocarbons (NPAHs).