IR
Browse Spectra
Exercise: determine structure from IR spectrum
Mass
1. Tools: MF information
1. Tool: Information from MF or structure
2. Tool: MF from monoisotopic mass
10. Exercise: Determine charge
11. Exercise: Isotopic distribution
12. Exercise: Monoisotopic mass
13. Exercise: MF Determination by mass
NMR
Exercises
1. Number of different Hs
2.5 Assign 1H NMR spectra to molecule
2 1H number of signals
3. Find the structure from predicted 1H NMR
4. Find the structure of experimental 1H NMR
5. 1H NMR integrate and find the structure
6. 1H NMR spectra of Boc amino acids
7. Integrated: EM, IR and NMR 1H
Tools
1H Prediction
Browse spectra
Diastereotopic atoms
Multiplet simulator
Simulation - Second order effect
PDB
PDB Selector
PDB Viewer
Unsaturation
From MF
From structure
Isomères de structure