An NMR crystallography study of the hemihydrate of 2 ', 3 '-O-isopropylidineguanosine

作者：Reddy G N Manjunatha; Cook Daniel S; Iuga Dinu; Walton Richard I; Marsh Andrew; Brown Steven P^*

来源：Solid State Nuclear Magnetic Resonance, 2015, 65: 41-48.

DOI：10.1016/j.ssnmr.2015.01.001

• Guanosine
• Hydrate
• MAS
• NMR
• GIPAW
• H-1 DQ
• H-1-C-13
• N-14-H-1
• J coupling
• Dipolar coupling

An NMR crystallography study of the hemihyclrate of 2', 3'-O-isopropylidineguanosine (Gace) is presented, together with powder X-ray diffraction and thermogravimetric analysis. H-1 double-quantum and N-14-H-1 HMQC spectra recorded at 850 MHz and 75 kHz MAS (using a jEOL 1 mm probe) are presented together with a H-1-C-13 refocused INEPT spectrum recorded at 500 MHz and 12.5 kHz MAS using eDUMBO-1(22) H-1 homo-nuclear decoupling. NMR chemical shieldings are calculated using the GIPAW (gauge-including projector augmented wave) method; good two-dimensional agreement between calculation and experiment is observed for C-13 and H-1 chemical shifts for directly bonded CH and CH3 peaks. There are two Gace molecules in the asymmetric unit cell: differences in specific H-1 chemical shifts are rationalised in terms of the strength of CH-pi and intermolecular hydrogen bonding interactions.

• 出版日期2015-2