(C7 H7 N O2)
bmst000162 Theoretical Data
Entry STAR file: bmst000162.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000162
PDB file: bmst000162
Displaying
Natural Isotopic formula weight: 137.1359800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | H1 | 9.221 |
| 2 | H2 | 9.434 |
| 3 | H3 | 7.553 |
| 4 | H4 | 7.646 |
| 5 | H5 | 3.943 |
| 6 | H6 | 3.948 |
| 7 | H7 | 6.143 |
| 8 | C8 | 139.275 |
| 9 | C9 | 140.691 |
| 10 | C10 | 117.551 |
| 11 | C11 | 118.072 |
| 12 | C12 | 124.893 |
| 13 | C13 | 156.784 |
| 14 | C14 | 177.438 |
| 15 | N15 | 79.116 |
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