Alpha-naphthoic Acid (C11 H8 O2)
bmst000299 Theoretical Data
Entry STAR file: bmst000299.str
Generated Data for: alpha-naphthoic acid
BMRB Entry DOI: doi:10.13018/BMST000299
PDB file: bmst000299
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Natural Isotopic formula weight: 172.1800200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | H1 | 7.091 |
| 2 | C2 | 126.771 |
| 3 | C3 | 129.313 |
| 4 | C4 | 125.460 |
| 5 | C5 | 130.163 |
| 6 | C6 | 129.401 |
| 7 | C7 | 136.879 |
| 8 | C8 | 136.304 |
| 9 | C9 | 132.241 |
| 10 | C10 | 130.694 |
| 11 | C11 | 126.506 |
| 12 | C12 | 172.957 |
| 13 | H15 | 8.745 |
| 14 | H16 | 8.850 |
| 15 | H17 | 8.835 |
| 16 | H18 | 9.025 |
| 17 | H19 | 10.609 |
| 18 | H20 | 9.156 |
| 19 | H21 | 10.263 |
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