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Fig. 12 | Journal of Cheminformatics

Fig. 12

From: Finding the K best synthesis plans

Fig. 12

Top left: Overall reaction for the synthesis of Wieland-Miescher Ketone (WMK) from methyl vinyl ketone and 2-methylcyclohexane-1,3-dione. Top right: The phase one synthesis plan corresponding to this overall reaction. It has decalin as skeleton molecule and a bond set of size two. Bottom: Detailed reaction mechanism of the L-proline catalyzed Robinson annulation to yield WMK. The red arrows indicate the affixation and acclimatization steps in the synthesis tree (top right). Note that both bond fixes require a lot of electron rearrangement shown as arrows in the two bracketed reaction transition states. In all subfigures, the bonds of the bond set are shown by red lines

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