L-Kynurenine (C10 H12 N2 O3)
bmst000191 Theoretical Data
Entry STAR file: bmst000191.str
Generated Data for: L-Kynurenine
BMRB Entry DOI: doi:10.13018/BMST000191
PDB file: bmst000191
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Natural Isotopic formula weight: 208.2138800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 119.299 |
| 2 | C2 | 141.282 |
| 3 | C3 | 138.177 |
| 4 | C4 | 120.528 |
| 5 | C5 | 45.748 |
| 6 | C6 | 123.072 |
| 7 | C7 | 156.756 |
| 8 | C8 | 54.146 |
| 9 | C9 | 212.314 |
| 10 | C10 | 190.991 |
| 11 | N11 | 84.842 |
| 12 | N12 | 40.764 |
| 13 | H16 | 7.691 |
| 14 | H17 | 8.293 |
| 15 | H18 | 8.828 |
| 16 | H19 | 7.486 |
| 17 | H20 | 4.729 |
| 18 | H21 | 4.421 |
| 19 | H22 | 5.872 |
| 20 | H23 | 4.686 |
| 21 | H24 | 10.441 |
| 22 | H25 | 1.688 |
| 23 | H26 | 0.921 |
| 24 | H27 | 6.438 |
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