Salicylate (C7 H6 O3)
bmst000286 Theoretical Data
Entry STAR file: bmst000286.str
Generated Data for: Salicylate
BMRB Entry DOI: doi:10.13018/BMST000286
PDB file: bmst000286
Displaying
Natural Isotopic formula weight: 138.1207400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C4 | 165.190 |
| 2 | C5 | 159.273 |
| 3 | C6 | 123.470 |
| 4 | C7 | 116.639 |
| 5 | C8 | 129.209 |
| 6 | C9 | 133.352 |
| 7 | C10 | 119.709 |
| 8 | H11 | 7.071 |
| 9 | H12 | 5.137 |
| 10 | H13 | 7.543 |
| 11 | H14 | 8.513 |
| 12 | H15 | 8.486 |
| 13 | H16 | 8.133 |
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