13 C N M R S hift Prediction
Calculate 13C chemical shifts from Smiles Input       Help

Draw your structure in the window, and then click "Get Smiles":

Or input a Smiles string and then click "Submit."

Smiles:   


Atom Numbering

Help for Smiles Input:

Reference:
B. Shoulders, S. C. Welch, "A Very Brief, Rapid, Simple, and Unified Method for Estimating Carbon-13 NMR Chemical Shifts," J. Chem. Ed., 1987, 64(11), 915-918.

Thanks to ChemAxon for the use of their MarvinSketch and MarvinView applets.

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Colby College Chemistry, T. W. Shattuck, 1/6/06