App to predict 13C and 1H NMR spectra: draw a structure to see its spectrum. The accuracy of the algorithm is about 1.9 ppm for 13C and 0.21 ppm for 1H (RMSD=3.4 and 0.31 ppm correspondingly).
The number of heavy atoms in structure to predict 1H for free is restricted to 12 atoms. This restriction can be removed by purchasing additional licenses.
– Draw chemical structure;
– Instantly re-calculate spectrum while changing structure;
– Exchange data with mobile devices via iCloud;
– Print report;
– Zoom in spectrum;
– Option to display chemical shift values on structure;
– Simple clean interface.
The mobile version is available in App Store: http://itunes.apple.com/app/13c-nmr-spectra-prediction/id630833417
The prediction algorithm is derived by:
K. A. Blinov, E. D. Smurnyy, T. S. Churanova, M. E. Elyashberg, A. J. Williams, Chemom. Intell. Lab. Syst. 2009, 97, 91
