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.

中文翻译：

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结合各向同性和各向异性 NMR 参数的天然产物的计算机辅助 3D 结构解析 (CASE-3D)

提出了一种基于使用各向同性和/或各向异性 NMR 数据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选构象。该方法涉及通过使用 Akaike 信息标准和不同配置的评分来选择构象模型。作为说明性实例，该方法提供了已知化合物青蒿素 ( 1 ) 和同型二聚素 A ( 2 )的正确构型。提出了最近报道的姜黄素 I ( 3 ) 和 J ( 4 ) 的修订结构 ( 5和6 )，包括它们的绝对构型。