Indole (C8 H7 N)
bmst000094 Theoretical Data
Entry STAR file: bmst000094.str
Generated Data for: indole
BMRB Entry DOI: doi:10.13018/BMST000094
PDB file: bmst000094
Displaying
Natural Isotopic formula weight: 117.1478800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 120.798 |
| 2 | C2 | 122.822 |
| 3 | C3 | 122.009 |
| 4 | C4 | 109.903 |
| 5 | C5 | 103.534 |
| 6 | C6 | 123.472 |
| 7 | C7 | 126.032 |
| 8 | C8 | 132.900 |
| 9 | N9 | 136.153 |
| 10 | H10 | 8.326 |
| 11 | H11 | 8.339 |
| 12 | H12 | 8.747 |
| 13 | H13 | 8.219 |
| 14 | H14 | 7.731 |
| 15 | H15 | 8.079 |
| 16 | H16 | 7.718 |
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