Conformational analysis of natural products

Hetero- and homonuclear coupling constant calculation

Hetero- and homonuclear coupling constant calculation

Karplus-type equations are frequently used to relate vicinal coupling constants, i. e. 3J, to torsion angles. Most often proton-proton couplings are used but there are many other scalar couplings that are useful in conformtional analyses. Here is a collection of Karplus equations useful for carbohydrates, nucleotides and peptides.
Select a suitable equation from the list below and you will be taken to a page where you can view the corresponding Kaplus curve and calculate coupling constants or torsion angles.
3JCOCH Cano-O-C-H or C-O-Cano-H fragment in glycosides
B. Mulloy et al. Carbohydr. Res. 184 (1988) 39-46
I. Tvaroska et al. Carbohydr. Res. 189 (1989) 359-362
F. Cloran et al. J. Am. Chem. Soc. 121 (1999) 9843-9851
C-O-C-H in methyl ethers
Anderson et al. J. Chem. Soc., Perkin 2 (1994) 1965-1967
3JCSCH Cano-S-C-H or C-S-Cano-H fragment in thioglycosides
I. Tvaroska et al. Carbohydr. Res. 229 (1992) 225-231
3JCOCC Cano-O-C-C or C-O-Cano-C fragment in glycosides
B. Bose et al. J. Am. Chem. Soc. 120 (1998) 11158-11173
Q. Xu and A. Bush Carbohydr. Res. 306 (1998) 335-339
M.J. Milton et al. Glycobiology 8 (1998) 147-153
F. Cloran et al. J. Am. Chem. Soc. 121 (1999) 9843-9851
3JCCCH Hydrocarbons
R. Aydin and H. Günther Mag. Reson. Chem. 28 (1990) 448-457
A. de Marco et al. Biochemistry 18 (1979) 3846-3854
3JPOCH Nucleotides
P.P. Lankhorst et al. J. Biomol. Struct. Dyn. 1 (1984) 1387-1405
H. Paulsen and W. Greve Chem. Berichte 106 (1973) 2124-2139
C.H. Lee and R.H. Sarma J. Am. Chem. Soc. 98 (1976) 3541-3548
3JCCOP Nucleotides
P.P. Lankhorst et al. J. Biomol. Struct. Dyn. 1 (1984) 1387-1405
3JHNCH H-N-Ciα-Hiα in peptides
S. Ludvigsen et al. J. Mol. Biol. 217 (1991) 731-736
A. Pardi et al. J. Mol. Biol. 180 (1985) 741-751
V.F. Bystrov Prog. NMR Spectrosc. 10 (1976) 41-81
3JCNCH C'i-1-N-Ciα-Hiα in peptides
L.-F. Kao and M. Barfield J. Am. Chem. Soc. 107 (1985) 2323-2330
F. Löhr et al. J. Biomol. NMR 10 (1997) 107-118
3JCNCC C'i-1-N-Ciα-Ciβ in peptides
L.-F. Kao and M. Barfield J. Am. Chem. Soc. 107 (1985) 2323-2330
F. Löhr et al. J. Biomol. NMR 10 (1997) 107-118
C'i-1-N-Ciα-C'i in peptides
F. Löhr et al. J. Biomol. NMR 10 (1997) 107-118
3JHCOH Alcohols
R.R. Fraser et al. Can. J. Chem. 47 (1969) 403-409
Zhao et al. J. Org. Chem. 72 (2007) 7071-7082
3JNCCH in amino and amido sugars
B. Coxon Carbohydr. Res. 342 (2007) 1044-1054