(+/-) 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 IDAtom IDValue
1C137.133
2C2124.597
3C3134.252
4C4151.384
5C5152.236
6C621.527
7C735.793
8C854.866
9C9140.037
10C1067.876
11N11351.723
12N1264.625
13H133.412
14H143.446
15H152.393
16H168.661
17H179.522
18H1810.114
19H199.977
20H202.646
21H213.221
22H223.200
23H232.853
24H244.107
25H253.139
26H263.744

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