App: Orange NMR
Developer: Kirill Blinov
Genres: Education, Productivity

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 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/nmr-prediction/id662859811

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

Release notes:
More accurate 3J H-H couplings prediction.