Phenylacetic Acid (C8 H8 O2)
bmst000330 Theoretical Data
Entry STAR file: bmst000330.str
Generated Data for: phenylacetic acid
BMRB Entry DOI: doi:10.13018/BMST000330
PDB file: bmst000330
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Natural Isotopic formula weight: 136.1479200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | H1 | 8.490 |
| 2 | H2 | 8.545 |
| 3 | H3 | 8.601 |
| 4 | H4 | 8.511 |
| 5 | H5 | 9.052 |
| 6 | H6 | 4.355 |
| 7 | H7 | 4.591 |
| 8 | H8 | 6.301 |
| 9 | C9 | 128.132 |
| 10 | C10 | 129.180 |
| 11 | C11 | 129.469 |
| 12 | C12 | 130.947 |
| 13 | C13 | 129.836 |
| 14 | C14 | 133.979 |
| 15 | C15 | 175.753 |
| 16 | C16 | 40.668 |
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