Propionic Acid (C3 H6 O2)
bmst000334 Theoretical Data
Entry STAR file: bmst000334.str
Generated Data for: Propionic acid
BMRB Entry DOI: doi:10.13018/BMST000334
PDB file: bmst000334
Displaying
Natural Isotopic formula weight: 74.0785400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 176.909 |
| 2 | C2 | 26.839 |
| 3 | C3 | 9.540 |
| 4 | H6 | 3.535 |
| 5 | H7 | 3.031 |
| 6 | H8 | 2.181 |
| 7 | H9 | 2.645 |
| 8 | H10 | 2.350 |
| 9 | H11 | 6.247 |
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