4-Nitrocatechol (C6 H5 N O4)
bmst000211 Theoretical Data
Entry STAR file: bmst000211.str
Generated Data for: 4-Nitrocatechol
BMRB Entry DOI: doi:10.13018/BMST000211
PDB file: bmst000211
Displaying
Natural Isotopic formula weight: 155.1082000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N5 | 389.694 |
| 2 | C6 | 154.939 |
| 3 | C7 | 161.450 |
| 4 | C8 | 153.571 |
| 5 | C9 | 116.799 |
| 6 | C10 | 120.084 |
| 7 | C11 | 123.328 |
| 8 | H12 | 4.735 |
| 9 | H13 | 5.022 |
| 10 | H14 | 8.749 |
| 11 | H15 | 7.547 |
| 12 | H16 | 9.187 |
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