(C10 H14 N5 O6 P)
bmst000235 Theoretical Data
Entry STAR file: bmst000235.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000235
PDB file: bmst000235
Displaying
Natural Isotopic formula weight: 331.2218210000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | P1 | 1.487 |
| 2 | N8 | 85.074 |
| 3 | N9 | 175.429 |
| 4 | N10 | 264.022 |
| 5 | N11 | 258.362 |
| 6 | N12 | 244.510 |
| 7 | C13 | 69.277 |
| 8 | C14 | 95.864 |
| 9 | C15 | 96.027 |
| 10 | C16 | 79.775 |
| 11 | C17 | 37.329 |
| 12 | C18 | 160.699 |
| 13 | C19 | 156.330 |
| 14 | C20 | 127.199 |
| 15 | C21 | 147.796 |
| 16 | C22 | 160.948 |
| 17 | H23 | 3.659 |
| 18 | H24 | 3.782 |
| 19 | H25 | 0.427 |
| 20 | H26 | 5.425 |
| 21 | H27 | 6.202 |
| 22 | H28 | 4.867 |
| 23 | H29 | 6.545 |
| 24 | H30 | 7.396 |
| 25 | H31 | 5.155 |
| 26 | H32 | 5.160 |
| 27 | H33 | 3.292 |
| 28 | H34 | 5.140 |
| 29 | H35 | 8.690 |
| 30 | H36 | 10.069 |
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