Crystal, Molecular, Electronic Structures and Spectroscopic Characteristics of N-Hydroxyamide of 3-[3,3-Dimethyl-1,2,3,4-Tetrahydroisoquinolin-1-Iden]-2-Oxopropanoic Acid

V. V. Davydov, E. I. Polyakova, M. A. Ryabov, A. G. Mikhailovskii, P. V. Dorovatovsky, Ya V. Zubavichus, V. N. Khrustalev

Результат исследования: Научные публикации в периодических изданияхстатья

Аннотация

X-ray crystallography, quantum chemical modeling, IR, and electron spectroscopy methods are used to establish the structure of N-hydroxyamide of 3-[3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-iden]-2-oxopropanoic acid (1) possessing antifungal activity. It is shown that compound 1 exists in the form of an enamino-ketone-hydroxamic isomer in both crystalline state and solutions. The total charges on the atoms of the tetrahydroisoquinoline fragment and the atoms of the substituent in position 1 in molecule 1 are +0.425 e and −0.425 e, respectively. The structural and spectroscopic characteristics can be used in the studies of similar compounds.

Язык оригиналаанглийский
Страницы (с-по)1396-1406
Число страниц11
ЖурналJournal of Structural Chemistry
Том60
Номер выпуска9
DOI
СостояниеОпубликовано - 1 сен 2019
Опубликовано для внешнего пользованияДа

Fingerprint Подробные сведения о темах исследования «Crystal, Molecular, Electronic Structures and Spectroscopic Characteristics of N-Hydroxyamide of 3-[3,3-Dimethyl-1,2,3,4-Tetrahydroisoquinolin-1-Iden]-2-Oxopropanoic Acid». Вместе они формируют уникальный семантический отпечаток (fingerprint).

Цитировать