Indole-3-Acetic Acid (C10 H9 N O2)
bmst000318 Theoretical Data
Entry STAR file: bmst000318.str
Generated Data for: Indole-3-Acetic Acid
BMRB Entry DOI: doi:10.13018/BMST000318
PDB file: bmst000318
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Natural Isotopic formula weight: 175.1839600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | H1 | 7.642 |
| 2 | C2 | 120.772 |
| 3 | C3 | 123.066 |
| 4 | C4 | 120.782 |
| 5 | C5 | 110.061 |
| 6 | C6 | 124.222 |
| 7 | C7 | 29.210 |
| 8 | C8 | 126.581 |
| 9 | C9 | 133.652 |
| 10 | C10 | 108.771 |
| 11 | C11 | 175.821 |
| 12 | N12 | 134.529 |
| 13 | H15 | 8.349 |
| 14 | H16 | 8.369 |
| 15 | H17 | 8.688 |
| 16 | H18 | 8.213 |
| 17 | H19 | 7.987 |
| 18 | H20 | 4.581 |
| 19 | H21 | 4.939 |
| 20 | H22 | 6.421 |
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