Hydroquinone (C6 H6 O2)
bmst000274 Theoretical Data
Entry STAR file: bmst000274.str
Generated Data for: Hydroquinone
BMRB Entry DOI: doi:10.13018/BMST000274
PDB file: bmst000274
Displaying
Natural Isotopic formula weight: 110.1106400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C3 | 152.037 |
| 2 | C4 | 152.066 |
| 3 | C5 | 113.514 |
| 4 | C6 | 113.546 |
| 5 | C7 | 118.081 |
| 6 | C8 | 118.098 |
| 7 | H9 | 4.032 |
| 8 | H10 | 4.036 |
| 9 | H11 | 7.245 |
| 10 | H12 | 7.247 |
| 11 | H13 | 8.087 |
| 12 | H14 | 8.084 |
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