Pyridoxine (C8 H11 N O3)
bmst000282 Theoretical Data
Entry STAR file: bmst000282.str
Generated Data for: Pyridoxine
BMRB Entry DOI: doi:10.13018/BMST000282
PDB file: bmst000282
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Natural Isotopic formula weight: 169.1778400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N4 | 352.225 |
| 2 | C5 | 57.294 |
| 3 | C6 | 62.986 |
| 4 | C7 | 16.340 |
| 5 | C8 | 140.634 |
| 6 | C9 | 149.612 |
| 7 | C10 | 127.015 |
| 8 | C11 | 137.385 |
| 9 | C12 | 141.940 |
| 10 | H13 | -0.208 |
| 11 | H14 | 0.381 |
| 12 | H15 | 4.796 |
| 13 | H16 | 6.642 |
| 14 | H17 | 5.591 |
| 15 | H18 | 6.259 |
| 16 | H19 | 6.370 |
| 17 | H20 | 3.369 |
| 18 | H21 | 3.374 |
| 19 | H22 | 3.905 |
| 20 | H23 | 10.387 |
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