Diethyl Oxalacetate (C8 H12 O5)
bmst000308 Theoretical Data
Entry STAR file: bmst000308.str
Generated Data for: Diethyl oxalacetate
BMRB Entry DOI: doi:10.13018/BMST000308
PDB file: bmst000308
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Natural Isotopic formula weight: 188.1778800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 11.191 |
| 2 | C2 | 60.820 |
| 3 | C4 | 174.266 |
| 4 | C6 | 46.364 |
| 5 | C7 | 200.187 |
| 6 | C9 | 162.963 |
| 7 | C12 | 60.733 |
| 8 | C13 | 11.295 |
| 9 | H14 | 2.118 |
| 10 | H15 | 2.634 |
| 11 | H16 | 2.620 |
| 12 | H17 | 5.169 |
| 13 | H18 | 5.188 |
| 14 | H19 | 4.362 |
| 15 | H20 | 5.233 |
| 16 | H21 | 5.268 |
| 17 | H22 | 5.243 |
| 18 | H23 | 2.160 |
| 19 | H24 | 2.580 |
| 20 | H25 | 2.592 |
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