(C12 H22 O11)
bmst000019 Theoretical Data
Entry STAR file: bmst000019.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000019
PDB file: bmst000019
Displaying
Natural Isotopic formula weight: 342.2964800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 109.679 |
| 2 | C2 | 70.915 |
| 3 | C3 | 75.006 |
| 4 | C4 | 66.000 |
| 5 | C5 | 75.072 |
| 6 | C6 | 61.968 |
| 7 | C13 | 95.004 |
| 8 | C14 | 76.217 |
| 9 | C15 | 70.566 |
| 10 | C16 | 80.355 |
| 11 | C17 | 71.829 |
| 12 | C18 | 63.298 |
| 13 | H24 | 4.438 |
| 14 | H25 | 4.855 |
| 15 | H26 | 4.218 |
| 16 | H27 | 4.417 |
| 17 | H28 | 4.060 |
| 18 | H29 | 4.985 |
| 19 | H30 | 5.586 |
| 20 | H31 | 1.515 |
| 21 | H32 | 0.629 |
| 22 | H33 | 2.823 |
| 23 | H34 | 0.096 |
| 24 | H35 | 5.911 |
| 25 | H36 | 4.054 |
| 26 | H37 | 5.440 |
| 27 | H38 | 3.942 |
| 28 | H39 | 5.176 |
| 29 | H40 | 4.707 |
| 30 | H41 | 5.083 |
| 31 | H42 | 1.323 |
| 32 | H43 | 0.621 |
| 33 | H44 | 2.095 |
| 34 | H45 | -0.167 |
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