4-Nitrophenol (C6 H5 N O3)
bmst000213 Theoretical Data
Entry STAR file: bmst000213.str
Generated Data for: 4-Nitrophenol
BMRB Entry DOI: doi:10.13018/BMST000213
PDB file: bmst000213
Displaying
Natural Isotopic formula weight: 139.1088000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 133.418 |
| 2 | C2 | 134.267 |
| 3 | C3 | 119.429 |
| 4 | C4 | 122.293 |
| 5 | C5 | 154.033 |
| 6 | C6 | 171.762 |
| 7 | N7 | 389.935 |
| 8 | H11 | 9.639 |
| 9 | H12 | 9.743 |
| 10 | H13 | 7.588 |
| 11 | H14 | 8.295 |
| 12 | H15 | 5.264 |
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