Optimization of the Number of Considered Conformers for the Absolute Configuration Determination of Catechin and Epicatechin Peracetates by VCD-Reference-Cited by-同舟云学术

Optimization of the Number of Considered Conformers for the Absolute Configuration Determination of Catechin and Epicatechin Peracetates by VCD

Published:2017-05 Issue:5 Volume:12 Page:1934578X1701200
ISSN:1934-578X
Container-title:Natural Product Communications
language:en
Short-container-title:Natural Product Communications

Author:

Burgueño-Tapia Eleuterio¹,Sánchez-Castellanos Mariano²,Joseph-Nathan Pedro³

Affiliation:

1. Departamento de Química Orgánica, Escuela Nacional de Ciencias Biológicas, Instituto Politécnico Nacional, Prolongación de Carpio y Plan de Ayala, Col. Santo Tomás, Mexico City, 11340 Mexico

2. Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, Mexico City, Mexico

3. Departamento de Química, Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional, Apartado 14-740, Mexico City, 07000 Mexico

Abstract

Epimeric catechin and epicatechin peracetates offer the possibility to explore the number of conformers needed for the absolute configuration determination without affecting the reliability of the assignment. Comparisons between experimental and DFT B3PW91/DGDZVP calculated curves showed that, in molecules where the conformational flexibility generates a large number of conformers, it is possible to significantly reduce the number of conformers needed to generate VCD results that provide secure absolute configuration assignment.

Publisher

SAGE Publications

Subject

Complementary and alternative medicine,Plant Science,Drug Discovery,Pharmacology,General Medicine

Link

http://journals.sagepub.com/doi/pdf/10.1177/1934578X1701200510

Reference32 articles.

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2. Polyphenols in Cocoa and Cocoa Products: Is There a Link between Antioxidant Properties and Health?

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