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. Author manuscript; available in PMC: 2012 Dec 14.
Published in final edited form as: J Am Chem Soc. 2011 Nov 21;133(49):19634–19637. doi: 10.1021/ja208359a

Figure 4.

Figure 4

A; Orbital analysis of celastrol (1) clearly shows the LUMO (red) positioned on the β-face. The nitronate anion HOMO (blue) attacks at the upper face. Blue - highest electron density; red – lowest electron density. B; Density functional theory (DFT) minimized structures of 4β and 4α.