Research Article
Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method
Table 6
The calculated 13C and 1H NMR chemical shifts of tenofovir.
| Atom position | B3LYP/6-311++ | B3LYP/6-31 | B3PW91/6-31 | ChemDraw Ultra | Assignment | Absolute shielding | Chemical shift | Absolute shielding | Chemical shift | Absolute shielding | Chemical shift | ā | ā |
| 1 | 114.7 | 85.3 | 126.6 | 73.3 | 129.7 | 70.3 | 73.4 | C1 in Aliphatic | 3 | 124.7 | 75.3 | 136.6 | 63.4 | 139.3 | 60.7 | 58.6 | C3 in Aliphatic | 4 | 122.5 | 77.4 | 134.7 | 65.3 | 137.5 | 62.4 | 76 | C4 in Aliphatic | 5 | 153.9 | 46.1 | 163.3 | 36.7 | 166.4 | 33.6 | 20 | C5 in Aliphatic | 7 | 36.4 | 163.5 | 56.7 | 143.3 | 58.8 | 141.1 | 143 | C7 in Purine | 9 | 25.3 | 174.7 | 44.9 | 155.1 | 47.3 | 152.6 | 149.8 | C9 in Purine | 11 | 23.0 | 177.0 | 42.9 | 157.1 | 45.1 | 154.9 | 152.4 | C11 in Purine | 13 | 33.6 | 166.4 | 55.0 | 144.9 | 56.9 | 143.1 | 156.1 | C13 in Purine | 14 | 62.8 | 137.2 | 81.3 | 118.6 | 83.6 | 116.4 | 119.4 | C14 in Purine | 20 | 27.8 | 4.8 | 28.0 | 4.6 | 27.9 | 4.7 | 3.4 | H20 in Methylene | 21 | 27.9 | 4.7 | 28.0 | 4.6 | 28.0 | 4.6 | 3.4 | H21 in Methylene | 22 | 27.5 | 5.1 | 27.5 | 5.1 | 27.4 | 5.2 | 3.9 | H22 in Methylene | 23 | 26.8 | 5.8 | 26.7 | 5.9 | 26.6 | 6.0 | 3.7 | H23 in Methyene | 24 | 16.4 | 16.2 | 16.3 | 16.3 | 16.2 | 16.4 | 12.0 | H24 in Methine | 25 | 29.7 | 2.9 | 29.7 | 2.9 | 29.6 | 3.0 | 1.2 | H25 in Methyl | 26 | 30.3 | 2.3 | 30.2 | 2.4 | 30.2 | 2.4 | 1.2 | H26 in Methyl | 27 | 30.3 | 2.3 | 30.3 | 2.3 | 30.2 | 2.4 | 1.2 | H27 in Methyl | 28 | 23.8 | 8.8 | 23.8 | 8.8 | 23.6 | 9.0 | 8.1 | H28 in Purine | 29 | 23.3 | 9.3 | 23.1 | 9.5 | 22.9 | 9.7 | 8.2 | H29 in Purine | 30 | 25.0 | 7.6 | 25.2 | 7.4 | 25.0 | 7.6 | 7.0 | H30 in Aromatic | 31 | 25.6 | 7.0 | 25.9 | 6.7 | 25.7 | 6.9 | 7.0 | H31 in Aromatic | 32 | 29.2 | 3.4 | 29.0 | 3.6 | 28.9 | 3.7 | 12.0 | H32 in Alcohol | 33 | 28.3 | 4.3 | 28.2 | 4.4 | 28.1 | 4.5 | 12.0 | H33 in Alcohol |
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