5-Acetylamido-2-chloroaniline (C8 H9 N2 O Cl)
bmst000164 Theoretical Data
Entry STAR file: bmst000164.str
Generated Data for: 5-Acetylamido-2-chloroaniline
BMRB Entry DOI: doi:10.13018/BMST000164
PDB file: bmst000164
Displaying
Natural Isotopic formula weight: 184.6228600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 25.758 |
| 2 | C2 | 110.681 |
| 3 | C3 | 136.340 |
| 4 | C4 | 108.434 |
| 5 | C5 | 145.713 |
| 6 | C6 | 120.685 |
| 7 | C7 | 151.001 |
| 8 | C8 | 174.034 |
| 9 | N9 | 74.657 |
| 10 | N10 | 147.752 |
| 11 | H13 | 3.656 |
| 12 | H14 | 3.556 |
| 13 | H15 | 2.610 |
| 14 | H16 | 6.896 |
| 15 | H17 | 7.995 |
| 16 | H18 | 9.624 |
| 17 | H19 | 3.756 |
| 18 | H20 | 4.418 |
| 19 | H21 | 6.771 |
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