(C5 H12 N4 O3)
bmst000267 Theoretical Data
Entry STAR file: bmst000267.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000267
PDB file: bmst000267
Displaying
Natural Isotopic formula weight: 176.1737800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N1 | 38.363 |
| 2 | C2 | 52.186 |
| 3 | C3 | 33.031 |
| 4 | C4 | 70.723 |
| 5 | C5 | 179.776 |
| 6 | N7 | 294.586 |
| 7 | C8 | 150.202 |
| 8 | N9 | 57.205 |
| 9 | N10 | 65.285 |
| 10 | H13 | 2.229 |
| 11 | H14 | 0.689 |
| 12 | H15 | 4.321 |
| 13 | H16 | 2.651 |
| 14 | H17 | 3.383 |
| 15 | H18 | 4.751 |
| 16 | H19 | 5.515 |
| 17 | H20 | 3.114 |
| 18 | H21 | 2.602 |
| 19 | H22 | 3.188 |
| 20 | H23 | 5.282 |
| 21 | H24 | 6.500 |
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