(C8 H16 N O9 P)
bmst000199 Theoretical Data
Entry STAR file: bmst000199.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000199
PDB file: bmst000199
Displaying
Natural Isotopic formula weight: 301.1877010000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 50.101 |
| 2 | C2 | 95.933 |
| 3 | C3 | 78.338 |
| 4 | N4 | 118.935 |
| 5 | C7 | 71.756 |
| 6 | C9 | 173.614 |
| 7 | C10 | 86.403 |
| 8 | P11 | 4.704 |
| 9 | C13 | 23.665 |
| 10 | C15 | 61.653 |
| 11 | H20 | 5.138 |
| 12 | H21 | 6.477 |
| 13 | H22 | 4.974 |
| 14 | H23 | 6.792 |
| 15 | H24 | 4.373 |
| 16 | H25 | 0.705 |
| 17 | H26 | 5.131 |
| 18 | H27 | 0.333 |
| 19 | H28 | 2.981 |
| 20 | H29 | 3.501 |
| 21 | H30 | 2.534 |
| 22 | H31 | 4.442 |
| 23 | H32 | 5.926 |
| 24 | H33 | 3.621 |
| 25 | H34 | 7.861 |
| 26 | H35 | 0.982 |
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