Anthranilic Acid (C7 H7 N O2)
bmst000023 Theoretical Data
Entry STAR file: bmst000023.str
Generated Data for: anthranilic acid
BMRB Entry DOI: doi:10.13018/BMST000023
PDB file: bmst000023
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Natural Isotopic formula weight: 137.1359800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 114.662 |
| 2 | C2 | 135.287 |
| 3 | C3 | 133.691 |
| 4 | C4 | 114.222 |
| 5 | C5 | 108.475 |
| 6 | C6 | 150.552 |
| 7 | C7 | 174.183 |
| 8 | N8 | 82.784 |
| 9 | H11 | 7.734 |
| 10 | H12 | 8.324 |
| 11 | H13 | 9.285 |
| 12 | H14 | 7.489 |
| 13 | H15 | 4.443 |
| 14 | H16 | 8.995 |
| 15 | H17 | 6.308 |
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