4-Hydroxycinnamic Acid (C9 H8 O3)
bmst000090 Theoretical Data
Entry STAR file: bmst000090.str
Generated Data for: 4-Hydroxycinnamic acid
BMRB Entry DOI: doi:10.13018/BMST000090
PDB file: bmst000090
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Natural Isotopic formula weight: 164.1580200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 134.451 |
| 2 | C2 | 143.808 |
| 3 | C3 | 120.382 |
| 4 | C4 | 122.165 |
| 5 | C5 | 154.830 |
| 6 | C6 | 121.327 |
| 7 | C7 | 132.660 |
| 8 | C8 | 168.894 |
| 9 | C9 | 179.186 |
| 10 | H13 | 9.122 |
| 11 | H14 | 8.587 |
| 12 | H15 | 7.541 |
| 13 | H16 | 8.197 |
| 14 | H17 | 9.093 |
| 15 | H18 | 7.680 |
| 16 | H19 | 4.846 |
| 17 | H20 | 6.218 |
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