4-Hydroxyphenethyl Alcohol (C8 H10 O2)
bmst000163 Theoretical Data
Entry STAR file: bmst000163.str
Generated Data for: 4-Hydroxyphenethyl alcohol
BMRB Entry DOI: doi:10.13018/BMST000163
PDB file: bmst000163
Displaying
Natural Isotopic formula weight: 138.1638000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 137.721 |
| 2 | C2 | 138.892 |
| 3 | C3 | 119.370 |
| 4 | C4 | 121.802 |
| 5 | C5 | 39.905 |
| 6 | C6 | 70.327 |
| 7 | C7 | 134.769 |
| 8 | C8 | 164.855 |
| 9 | H11 | 8.292 |
| 10 | H12 | 8.429 |
| 11 | H13 | 7.340 |
| 12 | H14 | 8.016 |
| 13 | H15 | 3.813 |
| 14 | H16 | 3.864 |
| 15 | H17 | 4.690 |
| 16 | H18 | 4.718 |
| 17 | H19 | 0.165 |
| 18 | H20 | 4.279 |
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