ChemNMR 1H Estimation 7.09 NH2 N N 8.35 8.58 N N 6.16 O 4.37 HO 4.75 4.40 OH 3.94 4.51 3.57;3.51 HO 4.51 Adenosine Estimation quality is indicated by color: good, medium, rough 9 8 7 6 5 4 3 2 PPM Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz): Node Shift OH 4.37 OH 4.51 OH 3.94 NH2 7.09 CH 6.16 Base + Inc. 4.20 0.20 -0.03 4.20 0.20 0.11 4.20 0.20 -0.46 1.50 4.62 0.97 3.75 2.20 0.00 0.21 Comment (ppm rel. to TMS) alcohol 1 -CC(O)CO general corrections alcohol 1 -CC(O)CO general corrections alcohol 1 -CC(O)CO general corrections amine 1 -1:C*N*C*N*C*C*1 general corrections tetrahydrofuran 1 alpha -N*R from methine 1 beta -O from methine general corrections 1 0 CH 4.40 CH 4.75 CH 4.51 CH 8.35 CH 8.58 3.75 0.00 0.00 0.65 1.85 2.10 ? 0.00 0.80 1.85 2.10 -0.10 0.00 0.66 8.68 -0.33 8.99 -0.87 0.46 1.37 2.20 0.13 -0.06 -0.10 CH2 3.57,3.510000 general tetrahydrofuran 1 beta -O from methine 1 beta -O from methine general corrections tetrahydrofuran 1 alpha -O from methine 1 unknown beta substituent(s) from methine 1 beta -O from methine general corrections tetrahydrofuran 1 alpha -O from methine 1 beta -C from methine 1 beta -O from methine general corrections purine general corrections purine 1 -N from 4-pyrimidine general corrections methylene 1 alpha -O 1 beta -O-C 1 beta -C general corrections 1H NMR Coupling Constant Prediction shift atom index 4.37 4.51 3.94 7.09 6.16 7 5 1 15 8 4.40 3 4.75 4.51 8.35 8.58 3.54 coupling partner, constant and vector 6 7.0 H-C-C-H 4 2 7.0 7.0 H-C-C-H H-C-CH-H 8 4 7.0 7.0 H-C-C-H H-C-C-H 3 6 7.0 7.0 H-C-C-H H-C-C-H 6 4 11 17 2 diastereotopic -12.4 H-C-H 3 7.0 H-CH-C-H