Imidazole (C3 H4 N2)
bmst000093 Theoretical Data
Entry STAR file: bmst000093.str
Generated Data for: imidazole
BMRB Entry DOI: doi:10.13018/BMST000093
PDB file: bmst000093
Displaying
Natural Isotopic formula weight: 68.0772600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | H1 | 8.493 |
| 2 | H2 | 8.266 |
| 3 | H3 | 8.561 |
| 4 | H4 | 9.053 |
| 5 | C5 | 135.654 |
| 6 | C6 | 120.789 |
| 7 | C7 | 138.871 |
| 8 | N8 | 290.715 |
| 9 | N9 | 163.851 |
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