5-(acetylamino)-2-nitrobenzoic Acid (C9 H8 N2 O5)
bmst000214 Theoretical Data
Entry STAR file: bmst000214.str
Generated Data for: 5-(acetylamino)-2-nitrobenzoic acid
BMRB Entry DOI: doi:10.13018/BMST000214
PDB file: bmst000214
Displaying
Natural Isotopic formula weight: 224.1702200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 25.677 |
| 2 | C2 | 122.083 |
| 3 | C3 | 132.870 |
| 4 | C4 | 126.461 |
| 5 | C5 | 150.307 |
| 6 | C6 | 156.241 |
| 7 | C7 | 140.813 |
| 8 | C8 | 175.498 |
| 9 | C9 | 180.264 |
| 10 | N10 | 149.698 |
| 11 | N11 | 390.472 |
| 12 | H17 | 3.897 |
| 13 | H18 | 3.667 |
| 14 | H19 | 2.808 |
| 15 | H20 | 7.747 |
| 16 | H21 | 9.432 |
| 17 | H22 | 10.783 |
| 18 | H23 | 7.234 |
| 19 | H24 | 6.841 |
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