Application of a computer-assisted structure elucidation program for the structural determination of a new terpenoid aldehyde with an unusual skeleton

作者：Li, Xing-Nuo; Ridge, Clark D.^*; Mazzola, Eugene P.; Sun, Jianghao; Gutierrez, Osvaldo; Moser, Arvin; DiMartino, Joseph C.; MacDonald, Scott A.; Chen, Pei^*

来源：Magnetic Resonance in Chemistry, 2017, 55(3): 210-213.

DOI：10.1002/mrc.4466

• NMR
• H-1 NMR
• C-13 NMR
• 1D NMR
• 2D NMR
• chemical shift assignments
• computer-assisted structure elucidation (CASE)
• natural products
• Adansonia digitata
• baobab

The structure of a novel compound from Adansonia digitata has been elucidated, and its H-1 and C-13 NMR spectra have been assigned employing a variety of one-dimensional and two-dimensional NMR techniques without degradative chemistry. The Advanced Chemistry Development ACD/Structure Elucidator software was important for determining part of this structure that contained a fused bicyclic system with very few hydrogen atoms, which in turn, exhibited essentially no discriminating HMBC connectivities throughout that portion of the molecule.

• 单位
  浙江工业大学