Computer-Assisted Structure Elucidation by 1D Carbon NMR
We (my group) combined a couple of methods from various of our projects (Bioclipse, CDK, NMRShiftDB, SENECA and LUCY) to create a very simple setup of Computer-Assisted Structure Elucidation. We demonstrated it with the carbon spectrum of a-pinene InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3