. Author manuscript; available in PMC: 2013 Dec 20.

Published in final edited form as: Pharm Res. 2012 Feb 10;29(7):10.1007/s11095-012-0700-1. doi: 10.1007/s11095-012-0700-1

Table I. H¹- and C¹³-Nuclear Magnetic Resonance Assignments of β-Cyclodextrin in Free/Complex with CDF State, and Binding Energies of Interactions of CDF with β-Cyclodextrin, as Determined by Molecular Docking.

H¹-NMR				C¹³-NMR
Proton	δ_free	δ_complex	Δδ	Carbon	δ_free	δ_complex	Δδ
H1	4.820	4.827	0.007	C1	60.024	60.051	0.027
H2	3.294	3.303	0.009	C2	81.629	81.653	0.024
H3	3.619	3.635	0.016	C3	102.045	102.069	0.024
H4	3.349	3.355	0.006	C4	72.140	72.168	0.028
H5	3.546	3.554	0.008	C5	73.156	73.196	0.040
H6	3.546	3.554	0.008	C6	72.497	72.538	0.041
H-1, 2, 3, 4, 5, 6a, b and C-1, 2, 3, 4, 5, 6 refer to the resonance of the protons and carbons of β-CD respectively.
Binding Energies of CDF - β-Cyclodextrin Interactions
Code	Ratio	No. of Polar Contacts Bonds	Bond Distance (A⁰)	Binding Energy (Kcal/mol)
CDFCDc	1:2	3	3.10, 3.50, 2.50	−6.50
CDFCDd	1:2	1	2.30	−6.10
CDFCDe	1:2	–	–	−5.80

Table I. H1- and C13-Nuclear Magnetic Resonance Assignments of β-Cyclodextrin in Free/Complex with CDF State, and Binding Energies of Interactions of CDF with β-Cyclodextrin, as Determined by Molecular Docking.