Does Conformation Affect the Analytical Response? A Structural and Infrared Spectral Evaluation of Phenethylamines (2C-H, 25H-NBOH, and 25I-NBOMe) Using In Silico Methodology
Psychoactives February 25, 2024 L. Mariotto, C. Rodrigues, A. Bruni
Three phenethylamine compounds that mimic LSD—2C-H, 25H-NBOH, and 25I-NBOMe—were analyzed by combining computational conformational analysis with experimental spectral data from the ENFSI database. Lower-energy conformations were compared to known crystallographic structures, and simulated spectra were matched against experimental records using heat maps and principal component analysis. The approach demonstrates that merging in silico methods with experimental techniques yields a more complete understanding for identifying new psychoactive substances that evade legal regulation.