Phenol (C6 H6 O)
bmst000281 Theoretical Data
Entry STAR file: bmst000281.str
Generated Data for: Phenol
BMRB Entry DOI: doi:10.13018/BMST000281
PDB file: bmst000281
Displaying
Natural Isotopic formula weight: 94.1112400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C2 | 158.875 |
| 2 | C3 | 116.248 |
| 3 | C4 | 113.863 |
| 4 | C5 | 130.904 |
| 5 | C6 | 129.901 |
| 6 | C7 | 120.054 |
| 7 | H8 | 4.421 |
| 8 | H9 | 8.127 |
| 9 | H10 | 7.449 |
| 10 | H11 | 8.524 |
| 11 | H12 | 8.398 |
| 12 | H13 | 8.114 |
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