Coumarin (C9 H6 O2)
bmst000058 Theoretical Data
Entry STAR file: bmst000058.str
Generated Data for: coumarin
BMRB Entry DOI: doi:10.13018/BMST000058
PDB file: bmst000058
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Natural Isotopic formula weight: 146.1427400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 123.837 |
| 2 | C2 | 132.887 |
| 3 | C3 | 129.250 |
| 4 | C4 | 119.498 |
| 5 | C5 | 142.333 |
| 6 | C6 | 119.618 |
| 7 | C7 | 118.514 |
| 8 | C8 | 159.787 |
| 9 | C9 | 158.864 |
| 10 | H12 | 8.484 |
| 11 | H13 | 8.784 |
| 12 | H14 | 8.561 |
| 13 | H15 | 8.694 |
| 14 | H16 | 8.714 |
| 15 | H17 | 7.653 |
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