NMRPredict:

		Modgraph Home
		NMRPredict Overview
		Carbon 13 NMR Prediction Overview

Stereochemistry

Stereochemistry is highly important in carbon 13 prediction and is absolutely critical if the user wishes to obtain an accurate 13C chemical shift prediction.

Stereochemistry was first implemented into C13 prediction by Professor Robien in the mid 90s.

The stereo recognition in NMRPredict doesn't need 3D coordinates, the usual description of chiral centers using UP/DOWN-bonds is sufficient for evaluation of the stereochemistry. The algorithm was developed by Schütz in Professor Robien's group at the University of Vienna.

NMRPredict's capabilities of interpreting stereochemical information go well beyond dealing with stereochemistry around a double-bond and in 3-6 membered rings. Stereochemistry is also implemented not only with the HOSE code technology but also with Neural Network prediction.

Below are some examples of stereochemistry in NMRPredict:

• Triterpene
• Cis-trans
• 7 membered ring
• Sugar
• Morphine