Hypoxanthine (C5 H4 N4 O)
bmst000091 Theoretical Data
Entry STAR file: bmst000091.str
Generated Data for: hypoxanthine
BMRB Entry DOI: doi:10.13018/BMST000091
PDB file: bmst000091
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Natural Isotopic formula weight: 136.1114600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 139.732 |
| 2 | C2 | 147.033 |
| 3 | C3 | 121.878 |
| 4 | C4 | 147.879 |
| 5 | C5 | 167.861 |
| 6 | N6 | 155.091 |
| 7 | N7 | 136.116 |
| 8 | N8 | 261.833 |
| 9 | N9 | 298.269 |
| 10 | H11 | 8.582 |
| 11 | H12 | 9.665 |
| 12 | H13 | 9.659 |
| 13 | H14 | 8.465 |
Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773