Departamento de Química Fundamental, Universidade Federal de Pernambuco , Avenida Professor Moraes Rego, 1235, Cidade Universitária, 50670-901 Recife, PE, Brazil.
Department of Chemistry, Carnegie Mellon University , 4400 Fifth Avenue, Pittsburgh, Pennsylvania 15213, United States.
J Nat Prod. 2018 Jan 26;81(1):203-210. doi: 10.1021/acs.jnatprod.7b00926. Epub 2018 Jan 11.
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.
提出了一种基于各向同性和/或各向异性 NMR 数据使用的计算机辅助结构解析（CASE-3D）策略，以阐明复杂天然产物中的相对构型和优势构象。该方法学涉及通过使用赤池信息量准则（Akaike Information Criterion）选择构象模型，并对不同构象进行评分。作为说明性示例，该方法学提供了已知化合物青蒿素（1）和同二聚菌素 A（2）的正确构型。对最近报道的 curcusones I（3）和 J（4）提出了修订后的结构（5 和 6），包括其绝对构型。
