Orange NMR!

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. 2009, 97, 91