Design and Synthesis of Structural Analogues of β-Phellandrene to Attract the Yellow Peach Moth (Conogethes punctiferalis)

Using plant-released volatiles to attract and control pest moths is a key approach to pest management strategies. β-Phellandrene (β-Phe) has been proven to be attractive to the yellow peach moth (Conogethes punctiferalis). Herein, we designed and synthesized 25 structural analogues of β-Phe and identified four compounds (3a, 3d, 4a, and 4g) with high attraction activity. Among them, the ester-containing compound 4g exhibited the highest attraction rate (76.6%) at a concentration of 10 mg/mL, whose stability and accessibility are both superior to β-Phe. Molecular docking results revealed that the target compounds strongly bound to the general odorant-binding protein 1 (GOBP1) of C. punctiferalis via hydrophobic interactions and π–π stacking. Quantum calculations demonstrated that ester groups optimize the electrostatic potential and introduce hydrogen-bonding sites. These findings elucidate structure–activity relationships and molecular recognition mechanisms of volatile attractants, offering insights for eco-friendly pest management strategies.