Conformational analysis of natural products

Hetero- and homonuclear coupling constant calculation

Carbon-13 NMR in conformational analysis of nucleic acid fragments. 2. A reparametrization of the Karplus equation for vicinal NMR coupling constants in CCOP and HCOP fragments.

Lankhorst PP, Haasnoot CA, Erkelens C, Altona C; J Biomol Struct Dyn 1 (1984) 1387-1405
PubMed 6400827


13C-31P coupling constants of 10 oligoribonucleoside phosphates, measured at a number of temperatures, are presented. The combination of these data with 1H-31P couplings of the same compounds leads to the derivation of two new and mutually consistent sets of Karplus parameters: J(CCOP) = 6.9cos2 phi--3.4cos phi + 0.7 J(HCOP) = 15.3cos2 phi--6.1cos phi + 1.6 At the same time new values for the base sequence dependent magnitude of the trans conformer of the backbone angle epsilon (C4'-C3'-O3'-P) are calculated. The present results show that the magnitude of epsilon(t) in right-handed ribo helices is confined to the range 214 degrees-226 degrees (average 219 degrees), which is in much better agreement with single crystal X-ray studies (average 218 degrees) than were previous deductions from NMR spectroscopic results (average 208 degrees).


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