DADP (C10 H15 N5 O9 P2)
bmst000231 Theoretical Data
Entry STAR file: bmst000231.str
Generated Data for: dADP
BMRB Entry DOI: doi:10.13018/BMST000231
PDB file: bmst000231
Displaying
Natural Isotopic formula weight: 411.2017220000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | P1 | -4.099 |
| 2 | P2 | -6.613 |
| 3 | N12 | 85.126 |
| 4 | N13 | 175.567 |
| 5 | N14 | 264.029 |
| 6 | N15 | 258.677 |
| 7 | N16 | 244.454 |
| 8 | C17 | 73.357 |
| 9 | C18 | 96.045 |
| 10 | C19 | 96.167 |
| 11 | C20 | 79.682 |
| 12 | C21 | 37.037 |
| 13 | C22 | 160.713 |
| 14 | C23 | 156.390 |
| 15 | C24 | 127.180 |
| 16 | C25 | 147.604 |
| 17 | C26 | 161.005 |
| 18 | H27 | 8.426 |
| 19 | H28 | 4.250 |
| 20 | H29 | 4.515 |
| 21 | H30 | 0.470 |
| 22 | H31 | 5.454 |
| 23 | H32 | 6.215 |
| 24 | H33 | 5.060 |
| 25 | H34 | 6.660 |
| 26 | H35 | 7.361 |
| 27 | H36 | 5.232 |
| 28 | H37 | 5.100 |
| 29 | H38 | 3.288 |
| 30 | H39 | 5.123 |
| 31 | H40 | 8.653 |
| 32 | H41 | 10.107 |
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