Benzonitrile (C7 H5 N)
bmst000218 Theoretical Data
Entry STAR file: bmst000218.str
Generated Data for: Benzonitrile
BMRB Entry DOI: doi:10.13018/BMST000218
PDB file: bmst000218
Displaying
Natural Isotopic formula weight: 103.1213000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N1 | 309.479 |
| 2 | C2 | 121.743 |
| 3 | C3 | 141.051 |
| 4 | C4 | 141.051 |
| 5 | C5 | 135.661 |
| 6 | C6 | 135.661 |
| 7 | C7 | 138.678 |
| 8 | C8 | 128.892 |
| 9 | H9 | 9.060 |
| 10 | H10 | 9.060 |
| 11 | H11 | 8.726 |
| 12 | H12 | 8.726 |
| 13 | H13 | 8.792 |
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