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CASE for Natural Products and Synthetic Compounds

From 2012 to 2015, I had the privilege to be involved in two collaborations aimed at elucidating 3 novel unknown compounds. The goals of both projects were to solve the three unknowns: two natural products and a synthetic product. I used a Computer-Assisted Structure Elucidation (CASE) software to explore thousands of isomers to find the best candidates.

Two natural products were elucidated and published in the journal Organic Letters on June 2015 entitled
Computer-Assisted Structure Elucidation of Black Chokeberry (Aronia melanocarpa) Fruit Juice Isolates with a New Fused Pentacyclic Flavonoid Skeleton.
http://pubs.acs.org/doi/ipdf/10.1021/acs.orglett.5b01284

The synthetic product was elucidated and published in the open access journal ChemistryOpen on June 2015 entitled Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation. http://onlinelibrary.wiley.com/doi/10.1002/open.201500122/full

I want to thank my colleagues Ben Naman, Jie Li, Jeff Hendrycks, Annecie Benatrehina, Heebyung Chai, Chunhua Yuan, William Keller, Doug Kinghorn, Chris Lorenc, Josep Saurí, Alexei Buevich, Tony Williams, Thomas Williamson, Gary Martin and Mark Peczuh.

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