Carbon atom Experimental 13C shift Computed 13C shift
1 89.8 - 92.0 89.2
2 69.4 - 72.0 69.0
3 70.8 - 73.5 73.8
4 68.1 - 70.6 68.3
5 70.6 - 73.0 71.0
6 59.0 - 61.5 62.2
Table 1. Comparison of experimental and computed (GIAO/6-311G** - AM1 optimized geometry) 13C chemical shifts (in ppm) for the anomeric carbon (marked orange) of the disaccharide trehalose, D-Glcp-a-(1_1)-D-Glcp.
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