(C4 H4 N2 O2)
bmst000238 Theoretical Data
Entry STAR file: bmst000238.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000238
PDB file: bmst000238
Displaying
Natural Isotopic formula weight: 112.0867600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N3 | 164.667 |
| 2 | N4 | 135.756 |
| 3 | C5 | 153.665 |
| 4 | C6 | 167.625 |
| 5 | C7 | 144.830 |
| 6 | C8 | 108.863 |
| 7 | H9 | 7.179 |
| 8 | H10 | 6.627 |
| 9 | H11 | 8.287 |
| 10 | H12 | 6.734 |
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