Cyclic AMP (C10 H12 N5 O6 P)
bmst000052 Theoretical Data
Entry STAR file: bmst000052.str
Generated Data for: cyclic AMP
BMRB Entry DOI: doi:10.13018/BMST000052
PDB file: bmst000052
Displaying
Natural Isotopic formula weight: 329.2059410000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 160.819 |
| 2 | C2 | 141.182 |
| 3 | C3 | 70.965 |
| 4 | C4 | 125.340 |
| 5 | C5 | 159.709 |
| 6 | C6 | 155.514 |
| 7 | C7 | 76.936 |
| 8 | C8 | 82.431 |
| 9 | C9 | 80.669 |
| 10 | C10 | 106.778 |
| 11 | N11 | 86.631 |
| 12 | N12 | 257.306 |
| 13 | N13 | 236.550 |
| 14 | N14 | 263.790 |
| 15 | N15 | 172.086 |
| 16 | P22 | 10.127 |
| 17 | H23 | 9.958 |
| 18 | H24 | 8.794 |
| 19 | H25 | 5.934 |
| 20 | H26 | 5.509 |
| 21 | H27 | 5.236 |
| 22 | H28 | 5.415 |
| 23 | H29 | 5.025 |
| 24 | H30 | 6.575 |
| 25 | H31 | 5.674 |
| 26 | H32 | 6.378 |
| 27 | H33 | 4.340 |
| 28 | H34 | 4.109 |
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