Table 3.
Transglycosidic 3JCH and 3JCC in Hz for trisaccharides 1 – 5.
| Compound | 1a | 2 | 3b | 4 | 5 | Compound | 3f | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Atom pair | 3Jexpt | 3Jcalch | 3Jexpt | 3Jcalc | 3Jexpt | 3Jcalc | 3Jexpt | 3Jcalc | 3Jexpt | 3Jcalc | Atom pair | 3Jexptg | 3Jcalc | Atom pair |
3Jexptg | 3Jcalc | Atom pair |
2Jexpt |
| H1'-Cn | 3.4 | 4.3 (3.8) | 3.8 | 3.5 (4.0) | 4.1 | 3.5 (4.0) | 4.2 | 4.4 (3.9) | 3.8 | 3.0 (3.6) | C2'-C2 | 2.8 | 3.4 | C2"- C3 |
2.9 | 3.4 | C1'- C2 |
−1.8 |
| C1'-Hn | 4.7 | 4.9 | 4.7 | 5.7 | 5.1{5.2}d | 4.7 | 4.5 | 5.1 | 4.8 | 5.4 | C1'-C1 | <1.0 | 1.0c | C1"- C2 |
<1.0 | 0.6 | C1"- C3 |
−2.0 |
| H1"-Cn | 3.0 | 3.3 (2.7) | 3.1 | 4.1 (3.5) | 3.7 | 3.1 (3.7) | 3.6 | 3.2 (3.8) | 4.3 | 3.2 (3.6) | C1'-C3 | 2.0 | 2.5 | C1"- C4 |
2.1 | 2.6 | ||
| C1"-Hn | 3.8 | 3.8 | 4.7 | 5.1 | 4.3{4.2}e | 4.3 | 5.4 | 5.9 | 5.3 | 6.0 | ||||||||
| Ri | 0.85(0.95) | 0.78(0.96) | 0.93(0.98) | 0.97(0.94) | 0.95(0.94) | |||||||||||||
| RMSD.i | 0.5(0.3) | 0.8(0.6) | 0.5(0.2) | 0.5(0.4) | 0.8(0.6) |
a
3JCH from ref.25
b
3 JCH from ref.92
c
Calculated with a constant-in-plane (CIP) effect.39
d
Measured in 3-c1'.
e
Measured in 3-c1".
f
13CFWHM ≈ 1.1 Hz for trisaccharide 3 at 175 MHz.
g
nJCC are given as the average between in-phase and anti-phase measurements, deviating with ± 0.1 Hz from the average.
h
3Jcalc is calculated from eq. (1) and values in parenthesis are computed from eq. (7) using averaging over four evenly distributed trajectory segments each of 10 ns.
i
Pearson’s correlation coefficient (R) and RMSD between experimental and simulated results. The values in parenthesis are computed using the 3JCHconstants from eq. (7) for the dihedral ϕ.