Conformational analysis of natural products

Hetero- and homonuclear coupling constant calculation

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Conformational analysis

Mass Spectrometry of Carbohydrates


Kochetkov NK, Chizhov OS; Methods Carbohydr Chem VI (1972) 540-554

Abstract


Equation

3J=6.7*cos2(θ)-1.3*cos(θ)+1.5
Karplus curve

Coupling constant calculation

Karplus-type equations are frequently used to relate vicinal coupling constants, i. e. 3J, to torsion angles. To calculate a coupling constant for a given dihedral angle (θ) enter a value in the form and press Calculate.
To calculate a torsion angle from a coupling constant enter the coupling constant in the 3J field press Calculate. There may be up to four solutions.
The results are shown below!
Torsion angle (θ): °
Coupling constant (3J): Hz