Thiamin (C12 H17 N4 O S +)

bmst000242 Theoretical Data

Entry STAR file: bmst000242.str
Generated Data for: Thiamin
BMRB Entry DOI: doi:10.13018/BMST000242
PDB file: bmst000242

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Natural Isotopic formula weight: 265.3540314201

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1N383.750
2N4231.300
3N5281.229
4N6307.034
5C768.143
6C832.677
7C958.045
8C1027.804
9C1112.160
10C12184.767
11C13166.873
12C14153.363
13C15153.527
14C16107.674
15C17162.203
16C18164.277
17H191.162
18H205.599
19H214.739
20H224.925
21H234.894
22H244.364
23H254.487
24H266.319
25H276.372
26H284.198
27H294.442
28H303.799
29H313.208
30H323.964
31H334.004
32H3410.252
33H359.247

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