(C7 H6 O2)
bmst000210 Theoretical Data
Entry STAR file: bmst000210.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000210
PDB file: bmst000210
Displaying
Natural Isotopic formula weight: 122.1213400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C3 | 201.650 |
| 2 | C4 | 171.137 |
| 3 | C5 | 135.499 |
| 4 | C6 | 121.857 |
| 5 | C7 | 120.452 |
| 6 | C8 | 143.535 |
| 7 | C9 | 136.715 |
| 8 | H10 | 5.067 |
| 9 | H11 | 11.241 |
| 10 | H12 | 8.276 |
| 11 | H13 | 7.638 |
| 12 | H14 | 8.800 |
| 13 | H15 | 9.515 |
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