Ethacrynic Acid (C13 H12 O4 Cl2)
bmst000310 Theoretical Data
Entry STAR file: bmst000310.str
Generated Data for: ethacrynic acid
BMRB Entry DOI: doi:10.13018/BMST000310
PDB file: bmst000310
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Natural Isotopic formula weight: 303.1379800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 12.007 |
| 2 | C2 | 133.257 |
| 3 | C3 | 128.242 |
| 4 | C4 | 123.608 |
| 5 | C5 | 27.857 |
| 6 | C6 | 69.964 |
| 7 | C7 | 138.946 |
| 8 | C8 | 160.817 |
| 9 | C9 | 138.987 |
| 10 | C10 | 136.966 |
| 11 | C11 | 151.631 |
| 12 | C12 | 171.209 |
| 13 | C13 | 201.953 |
| 14 | H20 | 1.857 |
| 15 | H21 | 1.993 |
| 16 | H22 | 2.006 |
| 17 | H23 | 8.061 |
| 18 | H24 | 7.233 |
| 19 | H25 | 8.276 |
| 20 | H26 | 8.327 |
| 21 | H27 | 3.283 |
| 22 | H28 | 3.274 |
| 23 | H29 | 5.091 |
| 24 | H30 | 6.229 |
| 25 | H31 | 6.501 |
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