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university of cambridge  

   Assignment of stereochemistry and structure using CP3 and DP4




GitHub: KristapsE/PyDP4



DP4-AI Automated NMR Data Analysis: Straight from Spectrometer to Structure
A. Howarth, K. Ermanis and J. M. Goodman
Chemical Science 2020, 11, 4351-4359.
DOI: 10.1039/D0SC00442A

Assigning the Stereochemistry of Pairs of Diastereoisomers Using GIAO NMR Shift Calculation
S. G. Smith and J. M. Goodman J. Org. Chem. 2009, 74, 4597-4607.
DOI: 10.1021/jo900408d

Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability
S. G. Smith and J. M. Goodman J. Am. Chem. Soc. 2010, 132, 12946-12959.
DOI: 10.1021/ja105035r

Expanding DP4: Application to drug compounds and automation
K. Ermanis, K. E. B. Parkes, T. Agback and J. M. Goodman Org. Biomol. Chem. 2016, 14, 3943-3949.
DOI: 10.1039/C6OB00015K

CHESHIRE, the Chemical Shift Repository for Computed NMR Scaling Factors (Tantillo Group)

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department of chemistry University of Cambridge