(C6 H10 N2 O5)
bmst000166 Theoretical Data
Entry STAR file: bmst000166.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000166
PDB file: bmst000166
Displaying
Natural Isotopic formula weight: 190.1540000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N1 | 42.525 |
| 2 | C2 | 59.638 |
| 3 | C3 | 182.952 |
| 4 | C6 | 59.762 |
| 5 | C7 | 183.733 |
| 6 | C10 | 60.967 |
| 7 | C11 | 174.592 |
| 8 | N13 | 106.557 |
| 9 | H14 | 4.182 |
| 10 | H15 | 4.483 |
| 11 | H16 | 6.673 |
| 12 | H17 | 4.009 |
| 13 | H18 | 4.752 |
| 14 | H19 | 6.677 |
| 15 | H20 | 3.703 |
| 16 | H21 | 4.180 |
| 17 | H22 | 5.093 |
| 18 | H23 | 8.653 |
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