Xanthine (C5 H4 N4 O2)
bmst000151 Theoretical Data
Entry STAR file: bmst000151.str
Generated Data for: xanthine
BMRB Entry DOI: doi:10.13018/BMST000151
PDB file: bmst000151
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Natural Isotopic formula weight: 152.1108600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 141.977 |
| 2 | C2 | 114.066 |
| 3 | C3 | 152.636 |
| 4 | C4 | 160.812 |
| 5 | C5 | 153.032 |
| 6 | N6 | 154.245 |
| 7 | N7 | 123.360 |
| 8 | N8 | 161.331 |
| 9 | N9 | 262.344 |
| 10 | H12 | 8.508 |
| 11 | H13 | 9.425 |
| 12 | H14 | 7.201 |
| 13 | H15 | 7.117 |
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