CDP (C9 H15 N3 O11 P2)
bmst000219 Theoretical Data
Entry STAR file: bmst000219.str
Generated Data for: CDP
BMRB Entry DOI: doi:10.13018/BMST000219
PDB file: bmst000219
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Natural Isotopic formula weight: 403.1764220000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | P1 | -20.723 |
| 2 | P2 | -8.812 |
| 3 | N14 | 94.219 |
| 4 | N15 | 162.219 |
| 5 | N16 | 233.409 |
| 6 | C17 | 72.177 |
| 7 | C18 | 98.711 |
| 8 | C19 | 93.868 |
| 9 | C20 | 82.294 |
| 10 | C21 | 73.720 |
| 11 | C22 | 163.524 |
| 12 | C23 | 168.979 |
| 13 | C24 | 151.380 |
| 14 | C25 | 98.468 |
| 15 | H26 | 4.316 |
| 16 | H27 | 4.144 |
| 17 | H28 | 7.748 |
| 18 | H29 | 7.516 |
| 19 | H30 | 4.065 |
| 20 | H31 | 5.415 |
| 21 | H32 | 5.004 |
| 22 | H33 | 5.382 |
| 23 | H34 | 5.313 |
| 24 | H35 | 6.869 |
| 25 | H36 | 5.765 |
| 26 | H37 | 4.457 |
| 27 | H38 | 4.659 |
| 28 | H39 | 9.879 |
| 29 | H40 | 7.136 |
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