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Organic Structure Elucidation


This document discusses resources available for structure elucidation of organic molecules at the Magnetic Resonance Research Center of the University of Notre Dame and gives brief recommendations.












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Here are sample requirements for acquisition of necessary spectral data on Bruker 800 with a room-temperature probe (TXI).


1. Minimum advisable concentration = 5 mM

2. NMR tube volume:

3. How much compound in milligrams will you need?

[Weight of your compound, mg] =   [concentration, mM]  *  [molecular weight, g/mol] * [sample volume, ml] /1000


To make a sample of 650 Da compound in a Shigemi tube, I need to have  
5 mmol/L * 650 g/mol * 0.3 ml /1000  = 0.98 mg

4. The sample must be stable at room temperature for, at least, 24 hours.



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