(C12 H22 O11)
bmst000325 Theoretical Data
Entry STAR file: bmst000325.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000325
PDB file: bmst000325
Displaying
Natural Isotopic formula weight: 342.2964800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 99.721 |
| 2 | C4 | 72.249 |
| 3 | C5 | 71.238 |
| 4 | C6 | 66.903 |
| 5 | C7 | 68.603 |
| 6 | C9 | 66.993 |
| 7 | C10 | 61.098 |
| 8 | C11 | 76.340 |
| 9 | C15 | 70.187 |
| 10 | C17 | 76.163 |
| 11 | C19 | 100.661 |
| 12 | C20 | 74.701 |
| 13 | H24 | 5.480 |
| 14 | H25 | 4.551 |
| 15 | H26 | 4.861 |
| 16 | H27 | 4.580 |
| 17 | H28 | 5.049 |
| 18 | H29 | 4.941 |
| 19 | H30 | 0.482 |
| 20 | H31 | 4.521 |
| 21 | H32 | 4.639 |
| 22 | H33 | 5.425 |
| 23 | H34 | 4.636 |
| 24 | H35 | 2.396 |
| 25 | H36 | 2.475 |
| 26 | H37 | 1.211 |
| 27 | H38 | 4.353 |
| 28 | H39 | 4.367 |
| 29 | H40 | 2.151 |
| 30 | H41 | 5.345 |
| 31 | H42 | 4.224 |
| 32 | H43 | 2.169 |
| 33 | H44 | 2.193 |
| 34 | H45 | 1.612 |
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