. Author manuscript; available in PMC: 2012 Jan 27.

Published in final edited form as: J Phys Chem B. 2010 Dec 15;115(3):597–608. doi: 10.1021/jp109475p

Table 2.

Effective proton-proton distances from aqueous-phase simulations and NMR experiments for compounds 1 – 3. Distances are given in Å.

	methyl β-maltoside (1)		methyl α-cellobioside (2)		methylβ-cellobioside (3)

	Calc	Expt	Calc	Expt	Calc	Expt
r_H1,H2	3.06		2.41	2.41^b [9.8]^f	3.06
r_H1,H3	2.52	2.52^a [6.6]	3.76		2.52
r_H1′,H3	3.21	>3.07 [<2.0]	3.40	3.59 [0.9]^f	3.58
r_H1′,H4	2.32	2.45 [7.8]	2.29	2.27 [13.9]^f	2.28	2.26 [13.5]
						2.19 {8.9}
r_H2,H4	2.57		2.49		2.54	2.54^c [6.7]
						2.54^c {3.7}

^a–c)

Reference distance from MD simulations of compounds 1–3 respectively.

^d)

Effective proton-proton distances r (Å) calculated according to equation 11.

^e)

Experimental ¹H,¹H cross-relaxation rates σ_T-ROE (square brackets) and σ_NOE (curly brackets) ×10⁵ s⁻¹ for 1 at 700 MHz and ×10² s⁻¹ for 2 and 3 at 600 MHz.

^f)

From reference ³⁰, Larsson et al.