Urocanate (C6 H6 N2 O2)
bmst000293 Theoretical Data
Entry STAR file: bmst000293.str
Generated Data for: Urocanate
BMRB Entry DOI: doi:10.13018/BMST000293
PDB file: bmst000293
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Natural Isotopic formula weight: 138.1240400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N3 | 168.834 |
| 2 | N4 | 298.552 |
| 3 | C5 | 166.840 |
| 4 | C6 | 116.219 |
| 5 | C7 | 134.174 |
| 6 | C8 | 128.790 |
| 7 | C9 | 136.730 |
| 8 | C10 | 132.595 |
| 9 | H11 | 6.336 |
| 10 | H12 | 8.996 |
| 11 | H13 | 7.189 |
| 12 | H14 | 8.927 |
| 13 | H15 | 8.715 |
| 14 | H16 | 9.155 |
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