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 ID | Atom ID | Value |
|---|---|---|
| 1 | N2 | 101.620 |
| 2 | N3 | 350.621 |
| 3 | C4 | 166.222 |
| 4 | C5 | 129.599 |
| 5 | C6 | 148.708 |
| 6 | C7 | 154.628 |
| 7 | C8 | 136.658 |
| 8 | C9 | 124.445 |
| 9 | H10 | 5.242 |
| 10 | H11 | 6.329 |
| 11 | H12 | 10.395 |
| 12 | H13 | 10.314 |
| 13 | H14 | 9.760 |
| 14 | H15 | 8.798 |
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