Computer-Assisted 3D Structure Elucidation (CASE-3D) of Natural Products Combining Isotropic and Anisotropic NMR Parameters.
J Nat Prod
; 81(1): 203-210, 2018 01 26.
Article
em En
| MEDLINE
| ID: mdl-29323895
ABSTRACT
A computer-assisted structural elucidation (CASE-3D) strategy based on the use of isotropic and/or anisotropic NMR data is proposed to elucidate relative configuration and preferred conformation in complex natural products. The methodology involves the selection of conformational models through the use of the Akaike Information Criterion and scoring of the different configurations. As illustrative examples, the methodology furnished the correct configuration of the already known compounds artemisinin (1) and homodimericin A (2). Revised structures (5 and 6), including their absolute configuration, for the recently reported curcusones I (3) and J (4) are proposed.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Produtos Biológicos
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
J Nat Prod
Ano de publicação:
2018
Tipo de documento:
Article
País de afiliação:
Brasil