Nicotinic Acid (C6 H5 N O2)
bmst000115 Theoretical Data
Entry STAR file: bmst000115.str
Generated Data for: nicotinic acid
BMRB Entry DOI: doi:10.13018/BMST000115
PDB file: bmst000115
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Natural Isotopic formula weight: 123.1094000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 123.846 |
| 2 | C2 | 137.578 |
| 3 | C3 | 156.461 |
| 4 | C4 | 154.146 |
| 5 | C5 | 125.238 |
| 6 | C6 | 170.482 |
| 7 | N7 | 353.539 |
| 8 | H10 | 8.834 |
| 9 | H11 | 9.875 |
| 10 | H12 | 10.440 |
| 11 | H13 | 11.024 |
| 12 | H14 | 6.807 |
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