Pyridoxal (C8 H9 N O3)
bmst000126 Theoretical Data
Entry STAR file: bmst000126.str
Generated Data for: pyridoxal
BMRB Entry DOI: doi:10.13018/BMST000126
PDB file: bmst000126
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Natural Isotopic formula weight: 167.1619600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 19.965 |
| 2 | C2 | 140.031 |
| 3 | C3 | 63.786 |
| 4 | C4 | 207.315 |
| 5 | C5 | 156.814 |
| 6 | C6 | 130.272 |
| 7 | C7 | 121.534 |
| 8 | C8 | 158.711 |
| 9 | N9 | 379.771 |
| 10 | H13 | 3.583 |
| 11 | H14 | 3.985 |
| 12 | H15 | 3.947 |
| 13 | H16 | 9.636 |
| 14 | H17 | 5.746 |
| 15 | H18 | 6.317 |
| 16 | H19 | 12.251 |
| 17 | H20 | 0.646 |
| 18 | H21 | 14.198 |
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