(+/-) Nicotine (C10 H14 N2)
bmst000117 Theoretical Data
Entry STAR file: bmst000117.str
Generated Data for: (+/-) nicotine
BMRB Entry DOI: doi:10.13018/BMST000117
PDB file: bmst000117
Displaying
Natural Isotopic formula weight: 162.2315600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 37.133 |
| 2 | C2 | 124.597 |
| 3 | C3 | 134.252 |
| 4 | C4 | 151.384 |
| 5 | C5 | 152.236 |
| 6 | C6 | 21.527 |
| 7 | C7 | 35.793 |
| 8 | C8 | 54.866 |
| 9 | C9 | 140.037 |
| 10 | C10 | 67.876 |
| 11 | N11 | 351.723 |
| 12 | N12 | 64.625 |
| 13 | H13 | 3.412 |
| 14 | H14 | 3.446 |
| 15 | H15 | 2.393 |
| 16 | H16 | 8.661 |
| 17 | H17 | 9.522 |
| 18 | H18 | 10.114 |
| 19 | H19 | 9.977 |
| 20 | H20 | 2.646 |
| 21 | H21 | 3.221 |
| 22 | H22 | 3.200 |
| 23 | H23 | 2.853 |
| 24 | H24 | 4.107 |
| 25 | H25 | 3.139 |
| 26 | H26 | 3.744 |
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