Nicotinamide (C6 H6 N2 O)

bmst000277 Theoretical Data

Entry STAR file: bmst000277.str
Generated Data for: Nicotinamide
BMRB Entry DOI: doi:10.13018/BMST000277
PDB file: bmst000277

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Natural Isotopic formula weight: 122.1246400000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1N2101.620
2N3350.621
3C4166.222
4C5129.599
5C6148.708
6C7154.628
7C8136.658
8C9124.445
9H105.242
10H116.329
11H1210.395
12H1310.314
13H149.760
14H158.798

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