CTP (C9 H16 N3 O14 P3)
bmst000220 Theoretical Data
Entry STAR file: bmst000220.str
Generated Data for: CTP
BMRB Entry DOI: doi:10.13018/BMST000220
PDB file: bmst000220
Displaying
Natural Isotopic formula weight: 483.1563230000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | P1 | -11.032 |
| 2 | P2 | -5.377 |
| 3 | P3 | -6.896 |
| 4 | N18 | 93.117 |
| 5 | N19 | 168.806 |
| 6 | N20 | 236.235 |
| 7 | C21 | 74.474 |
| 8 | C22 | 102.306 |
| 9 | C23 | 91.337 |
| 10 | C24 | 83.140 |
| 11 | C25 | 77.500 |
| 12 | C26 | 162.932 |
| 13 | C27 | 169.000 |
| 14 | C28 | 149.428 |
| 15 | C29 | 96.046 |
| 16 | H30 | 9.653 |
| 17 | H31 | 8.761 |
| 18 | H32 | 4.778 |
| 19 | H33 | 11.477 |
| 20 | H34 | 7.323 |
| 21 | H35 | 3.845 |
| 22 | H36 | 5.363 |
| 23 | H37 | 4.861 |
| 24 | H38 | 5.492 |
| 25 | H39 | 4.973 |
| 26 | H40 | 6.710 |
| 27 | H41 | 5.670 |
| 28 | H42 | 4.535 |
| 29 | H43 | 4.764 |
| 30 | H44 | 9.434 |
| 31 | H45 | 6.795 |
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