(C10 H10 O6)
bmst000056 Theoretical Data
Entry STAR file: bmst000056.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000056
PDB file: bmst000056
Displaying
Natural Isotopic formula weight: 226.1828000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 84.981 |
| 2 | C2 | 141.806 |
| 3 | C3 | 72.700 |
| 4 | C5 | 132.362 |
| 5 | C6 | 137.884 |
| 6 | C8 | 155.092 |
| 7 | C9 | 125.609 |
| 8 | C10 | 168.013 |
| 9 | C11 | 168.378 |
| 10 | C12 | 101.246 |
| 11 | H17 | 6.082 |
| 12 | H18 | 8.960 |
| 13 | H19 | 6.384 |
| 14 | H20 | 7.763 |
| 15 | H21 | 1.698 |
| 16 | H22 | 7.877 |
| 17 | H23 | 6.160 |
| 18 | H24 | 7.514 |
| 19 | H25 | 6.468 |
| 20 | H26 | 6.562 |
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