Acetophenone (C8 H8 O)
bmst000215 Theoretical Data
Entry STAR file: bmst000215.str
Generated Data for: Acetophenone
BMRB Entry DOI: doi:10.13018/BMST000215
PDB file: bmst000215
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Natural Isotopic formula weight: 120.1485200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C2 | 21.969 |
| 2 | C3 | 211.390 |
| 3 | C4 | 142.925 |
| 4 | C5 | 136.157 |
| 5 | C6 | 136.570 |
| 6 | C7 | 135.084 |
| 7 | C8 | 135.686 |
| 8 | C9 | 140.177 |
| 9 | H10 | 3.317 |
| 10 | H11 | 3.317 |
| 11 | H12 | 4.252 |
| 12 | H13 | 9.071 |
| 13 | H14 | 9.740 |
| 14 | H15 | 8.705 |
| 15 | H16 | 8.778 |
| 16 | H17 | 8.742 |
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