Isonicotinic Acid (C6 H5 N O2)
bmst000320 Theoretical Data
Entry STAR file: bmst000320.str
Generated Data for: isonicotinic acid
BMRB Entry DOI: doi:10.13018/BMST000320
PDB file: bmst000320
Displaying
Natural Isotopic formula weight: 123.1094000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 124.435 |
| 2 | C2 | 123.592 |
| 3 | C3 | 153.511 |
| 4 | C4 | 153.439 |
| 5 | C5 | 134.479 |
| 6 | C6 | 170.816 |
| 7 | N7 | 373.644 |
| 8 | H10 | 9.591 |
| 9 | H11 | 9.373 |
| 10 | H12 | 10.550 |
| 11 | H13 | 10.485 |
| 12 | H14 | 6.863 |
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