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Atom ID | Atom Type | SMILES Canonical ID | SMILES Symmetry Class | Neighbors | InChI Canonical ID | InChI Symmetry Class | Empirical Chemical Shift | Theoretical Chemical Shift | Experimental Chemical Shift | Literature NMR Data |
---|---|---|---|---|---|---|---|---|---|---|
1 | C2 | 11 | 10 | 13,4,5 | 1 | 1 | 106.0 | N_A | N_A | N_A |
2 | C4 | 13 | 12 | 11,12,10 | 2 | 2 | 180.5 | 173.957 | N_A | N_A |
3 | C4 | 12 | 11 | 13,6,8 | 3 | 3 | 164.5 | 124.860 | N_A | N_A |
4 | O | 6 | 5 | 12 | 4 | 4 | N_A | N_A | N_A | N_A |
5 | O | 8 | 7 | 12,2 | 5 | 4 | N_A | N_A | N_A | N_A |
6 | O | 10 | 9 | 13,14 | 9 | 9 | N_A | N_A | N_A | N_A |
7 | P | 14 | 13 | 10,7,9,1 | 10 | 10 | N_A | 155.926 | N_A | N_A |
8 | O | 7 | 6 | 14 | 6 | 6 | N_A | N_A | N_A | N_A |
9 | O | 9 | 8 | 14,3 | 7 | 6 | N_A | N_A | N_A | N_A |
10 | O | 1 | 1 | 14 | 8 | 6 | N_A | 6.459 | N_A | N_A |
11 | H | 4 | 4 | 11 | N_A | N_A | 6.23 | 7.841 | N_A | N_A |
12 | H | 5 | 4 | 11 | N_A | N_A | 5.57 | 7.788 | N_A | N_A |
13 | H | 2 | 2 | 8 | N_A | N_A | 12.55 | 4.021 | N_A | N_A |
14 | H | 3 | 3 | 9 | N_A | N_A | 2.0 | 4.418 | N_A | N_A |
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