Structure-odor relationships: a highly predictive tridimensional interaction model for the bell-pepper note was written by Rognon, C.;Chastrette, M.. And the article was included in European Journal of Medicinal Chemistry in 1994.Recommanded Product: 644-98-4 This article mentions the following:
Structure-odor relationships for the bell-pepper aroma were studied for a set of 160 compounds (58 active and 102 inactive), essentially pyrazine, pyridine and thiazole derivatives This study was based on the HBD (hydrogen bonding and dispersion) theory, which considers that interactions involving mols. and receptor sites are mainly hydrogen bonds and dispersion forces. A structural pattern for the bell-pepper note was first obtained by comparison of mol. models of different compounds Statistical evaluation showed that these structural elements alone do not make it possible to propose structure-odor relationships. Low-energy conformations of the mols. were computed by minimization of their steric energy using mol. mechanics software (MMP2). Comparisons of the likely conformations of a reference compound with those of inactive compounds and enantiomeric structures show that substituents of the bell-pepper compounds must meet precise geometrical requirements. Finally, from these structural and geometrical characteristics, a tridimensional structural pattern and an interaction model were proposed. This interaction model accounts for both the quality and intensity of the odor of the mols. studied. In the experiment, the researchers used many compounds, for example, 2-Isopropylpyridine (cas: 644-98-4Recommanded Product: 644-98-4).
2-Isopropylpyridine (cas: 644-98-4) belongs to pyridine derivatives. The ring atoms in the pyridine molecule are sp2-hybridized. The nitrogen is involved in the π-bonding aromatic system using its unhybridized p orbital. The lone pair is in an sp2 orbital, projecting outward from the ring in the same plane as the σ bonds. Pyridine derivatives are also useful as small-molecule α-helix mimetics that inhibit protein-protein interactions, as well as functionally selective GABA ligands.Recommanded Product: 644-98-4