Identification of drugs and other toxic compounds from their ultraviolet spectra. I. Ultraviolet absorption properties of sixteen structural groups

Abstract

COMPOUNDS STUDIED INCLUDE DRUGS WHICH ARE CURRENTLY USED AND ABUSED AND ORGANIC SUBSTANCES NOTED FOR THEIR TOXICITY. IN GENERAL, IT WAS FOUND THAT COMPOUNDS WITH THE SAME CONJUGATED MOLECULAR SYSTEM AND ADJACENT AUXOCHROME AND/OR CHROMOPHORE GROUPS HAD VERY SIMILAR, IF NOT IDENTICAL, ULTRAVIOLET SPECTRA FROM ABOUT 200 TO 360 NM. THEREFORE, COMPOUNDS WITH SIMILARITIES OF CHEMICAL STRUCTURE AND ULTRAVIOLET SPECTRA WERE PLACED IN DESIGNATED GROUPS. THE ULTRAVIOLET PROPERTIES OF APPROXIMATELY 160 COMPOUNDS WERE STUDIED IN FORMING THE GROUPS. SOME OF THE INDIVIDUAL GROUPS INCLUDE MONOALKYLBENZENES, BIPHENYLMETHYL DERIVATIVES, DISUBSTITUTED BENZENES, SUBSTITUTED BIPHENYLMETHYL DERIVATIVES, VARIOUSLY SUBSTITUTED ANILINE DERIVATIVES, AND BENZENE DERIVATIVES IN WHICH CONJUGATION IS EXTENDED BEYOND THE RING. ABSORPTION MAXIMA AND MINIMA, MOLAR ABSORPTIVITIES, AND EFFECTS OF SOLVENT CHANGE AND PH CHANGE WERE STUDIED FOR EACH OF THE 16 GROUPS.

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