Amygdalin (C20 H27 N O11)
bmst000300 Theoretical Data
Entry STAR file: bmst000300.str
Generated Data for: Amygdalin
BMRB Entry DOI: doi:10.13018/BMST000300
PDB file: bmst000300
Displaying
Natural Isotopic formula weight: 457.4284800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 131.825 |
| 2 | C2 | 130.885 |
| 3 | C3 | 129.499 |
| 4 | C4 | 131.689 |
| 5 | C5 | 132.788 |
| 6 | C6 | 64.510 |
| 7 | C7 | 68.918 |
| 8 | C8 | 122.692 |
| 9 | C9 | 130.485 |
| 10 | C10 | 78.321 |
| 11 | C11 | 76.927 |
| 12 | C12 | 70.185 |
| 13 | C13 | 70.553 |
| 14 | C14 | 76.827 |
| 15 | C15 | 76.373 |
| 16 | C16 | 74.558 |
| 17 | C17 | 73.976 |
| 18 | C18 | 104.492 |
| 19 | C19 | 98.476 |
| 20 | C20 | 67.315 |
| 21 | N21 | 300.586 |
| 22 | H33 | 8.790 |
| 23 | H34 | 8.835 |
| 24 | H35 | 8.755 |
| 25 | H36 | 9.283 |
| 26 | H37 | 8.832 |
| 27 | H38 | 4.921 |
| 28 | H39 | 5.298 |
| 29 | H40 | 4.589 |
| 30 | H41 | 5.915 |
| 31 | H42 | 4.526 |
| 32 | H43 | 4.585 |
| 33 | H44 | 4.326 |
| 34 | H45 | 4.382 |
| 35 | H46 | 4.420 |
| 36 | H47 | 4.232 |
| 37 | H48 | 4.305 |
| 38 | H49 | 4.342 |
| 39 | H50 | 5.056 |
| 40 | H51 | 4.729 |
| 41 | H52 | 6.723 |
| 42 | H53 | -0.090 |
| 43 | H54 | 2.189 |
| 44 | H55 | 2.125 |
| 45 | H56 | 2.120 |
| 46 | H57 | 2.137 |
| 47 | H58 | 1.673 |
| 48 | H59 | 1.504 |
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