Skip to main content

Table 3 Calculated and experimental 3JCH scalar couplings for the C14 enantiomers

From: Anti-proliferative activity of a novel tricyclic triterpenoid acid from Commiphora africana resin against four human cancer cell lines

 

Population

3JC8H14

JC12H14

JC26H14

Configuration

Gauche +

12

0.68

2.12

4.56

R

Gauche −

87.7

0.98

4.6

2.11

Anti

0.3

4.79

0.82

3.29

Averaged

0.96

4.38

2.32

Gauche +

11.1

5.2

3.16

0.87

S

Gauche −

11.7

1.44

1.64

4.41

Anti

77.2

0.68

4.4

2.55

Averaged

1.23

3.98

2.57

Experimental

0.8

5.3

3.7

 
  1. a C26–C13–C14–C27, torsion angle between the two methyl groups as obtained for the optimized DFT geometries