3D
2D to 3D
2D to conformers
Integrated
1. EM NMR 1H
2. IR MS NMR 1H
3. IR NMR 1H 13C
IR
Browse Spectra
Exercise: determine structure from IR spectrum
Mass
1. Tool: information from MF or structure
1. Tool: Information from MF or structure
2. Tool: MF from monoisotopic mass
3. Tool : Mass fragmentation
10. Exercise : Determine charge
11. Exercise : Monoisotopic mass
12. Exercise : Isotopic distribution
13. Exercise : MF Determination by mass
14. Exercise : Electronic Impact
NMR
Exercises
1. Number of different Hs
2. Number of signals in 1H NMR
3. Assign 1H NMR spectra to molecule
4. Find the structure from simple 1H NMR spectrum
4.1 Find the structure from 1H NMR spectrum
5. 1H NMR spectra of small molecules
6. 1H NMR integrate and find the structure
7. 1H NMR spectra of Boc amino acids
8. 13C NMR
Tools
13C Prediction
1H Prediction
Browse spectra
Explore diastereotopic atoms
Multiplet simulator
Simulation of AB, ABC, ...
Unsaturation
From MF
From structure
Isomer generator
Isomères de structure