I-erythritol (C4 H10 O4)
bmst000092 Theoretical Data
Entry STAR file: bmst000092.str
Generated Data for: i-erythritol
BMRB Entry DOI: doi:10.13018/BMST000092
PDB file: bmst000092
Displaying
Natural Isotopic formula weight: 122.1198000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C2 | 66.984 |
| 2 | C3 | 71.612 |
| 3 | C4 | 71.612 |
| 4 | C5 | 66.984 |
| 5 | H9 | 0.267 |
| 6 | H10 | 4.448 |
| 7 | H11 | 5.248 |
| 8 | H12 | 4.641 |
| 9 | H13 | 4.641 |
| 10 | H14 | 4.448 |
| 11 | H15 | 5.248 |
| 12 | H16 | 0.267 |
| 13 | H17 | 2.684 |
| 14 | H18 | 2.684 |
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