Thiamin (C12 H17 N4 O S +)
bmst000288 Theoretical Data
Entry STAR file: bmst000288.str
Generated Data for: Thiamin
BMRB Entry DOI: doi:10.13018/BMST000288
PDB file: bmst000288
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Natural Isotopic formula weight: 265.3540314201
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N3 | 83.754 |
| 2 | N4 | 231.322 |
| 3 | N5 | 281.244 |
| 4 | N6 | 307.030 |
| 5 | C7 | 64.307 |
| 6 | C8 | 30.096 |
| 7 | C9 | 54.599 |
| 8 | C10 | 25.402 |
| 9 | C11 | 10.309 |
| 10 | C12 | 176.830 |
| 11 | C13 | 159.556 |
| 12 | C14 | 146.534 |
| 13 | C15 | 146.688 |
| 14 | C16 | 102.446 |
| 15 | C17 | 155.063 |
| 16 | C18 | 157.063 |
| 17 | H19 | 1.162 |
| 18 | H20 | 5.601 |
| 19 | H21 | 4.741 |
| 20 | H22 | 4.925 |
| 21 | H23 | 4.894 |
| 22 | H24 | 4.363 |
| 23 | H25 | 4.487 |
| 24 | H26 | 6.320 |
| 25 | H27 | 6.371 |
| 26 | H28 | 4.202 |
| 27 | H29 | 4.440 |
| 28 | H30 | 3.797 |
| 29 | H31 | 3.206 |
| 30 | H32 | 3.964 |
| 31 | H33 | 4.003 |
| 32 | H34 | 10.250 |
| 33 | H35 | 9.248 |
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