D-cellobiose (C12 H22 O11)
bmst000174 Theoretical Data
Entry STAR file: bmst000174.str
Generated Data for: D-cellobiose
BMRB Entry DOI: doi:10.13018/BMST000174
PDB file: bmst000174
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Natural Isotopic formula weight: 342.2964800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 74.490 |
| 2 | C2 | 80.739 |
| 3 | C4 | 82.461 |
| 4 | C6 | 66.738 |
| 5 | C7 | 108.483 |
| 6 | C8 | 79.114 |
| 7 | C10 | 107.626 |
| 8 | C13 | 78.976 |
| 9 | C16 | 82.522 |
| 10 | C17 | 84.204 |
| 11 | C19 | 74.545 |
| 12 | C20 | 68.341 |
| 13 | H24 | 5.662 |
| 14 | H25 | 4.096 |
| 15 | H26 | 4.385 |
| 16 | H27 | 5.222 |
| 17 | H28 | 4.801 |
| 18 | H29 | 6.386 |
| 19 | H30 | 4.033 |
| 20 | H31 | 3.212 |
| 21 | H32 | 5.451 |
| 22 | H33 | -0.229 |
| 23 | H34 | 4.160 |
| 24 | H35 | 2.231 |
| 25 | H36 | 1.875 |
| 26 | H37 | 4.586 |
| 27 | H38 | 4.174 |
| 28 | H39 | 2.874 |
| 29 | H40 | 3.602 |
| 30 | H41 | 4.861 |
| 31 | H42 | 5.201 |
| 32 | H43 | -0.425 |
| 33 | H44 | 1.826 |
| 34 | H45 | -0.076 |
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