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

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Natural Isotopic formula weight: 129.0742200000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1173.384
2C2176.588
3C3175.007
4N4209.875
5N5205.928
6N6214.505
7H106.386
8H116.831
9H126.495

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