MestReNova

Hi dear

You can use of gaussain software as following method: at first you have to optimize your compound structure. Then, by choosing appropriate job, you can calculated the nmr of the compound . It should be noted that it’s better do it in solvent. For more details please see the gaussain manual.

Have you tried the NMR databases of carbohydrate structures and NMR data at the Complex Carbohydrate Research Center at the University of Georgia in Athens, GA, USA?