Cyanuric Acid (C3 H3 N3 O3)
bmst000307 Theoretical Data
Entry STAR file: bmst000307.str
Generated Data for: cyanuric acid
BMRB Entry DOI: doi:10.13018/BMST000307
PDB file: bmst000307
Displaying
Natural Isotopic formula weight: 129.0742200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 173.384 |
| 2 | C2 | 176.588 |
| 3 | C3 | 175.007 |
| 4 | N4 | 209.875 |
| 5 | N5 | 205.928 |
| 6 | N6 | 214.505 |
| 7 | H10 | 6.386 |
| 8 | H11 | 6.831 |
| 9 | H12 | 6.495 |
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