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

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Natural Isotopic formula weight: 123.1094000000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1124.435
2C2123.592
3C3153.511
4C4153.439
5C5134.479
6C6170.816
7N7373.644
8H109.591
9H119.373
10H1210.550
11H1310.485
12H146.863

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