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 IDAtom IDValue
1C1123.846
2C2137.578
3C3156.461
4C4154.146
5C5125.238
6C6170.482
7N7353.539
8H108.834
9H119.875
10H1210.440
11H1311.024
12H146.807

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