ITP (C10 H15 N4 O14 P3)
bmst000273 Theoretical Data
Entry STAR file: bmst000273.str
Generated Data for: ITP
BMRB Entry DOI: doi:10.13018/BMST000273
PDB file: bmst000273
Displaying
Natural Isotopic formula weight: 508.1657830000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | P1 | -3.411 |
| 2 | P2 | -1.283 |
| 3 | P3 | 5.551 |
| 4 | N18 | 162.763 |
| 5 | N19 | 128.595 |
| 6 | N20 | 307.595 |
| 7 | N21 | 295.792 |
| 8 | C22 | 69.054 |
| 9 | C23 | 93.934 |
| 10 | C24 | 85.076 |
| 11 | C25 | 79.778 |
| 12 | C26 | 74.352 |
| 13 | C27 | 134.377 |
| 14 | C28 | 162.329 |
| 15 | C29 | 127.420 |
| 16 | C30 | 138.719 |
| 17 | C31 | 127.143 |
| 18 | H32 | 7.897 |
| 19 | H33 | 7.915 |
| 20 | H34 | 4.927 |
| 21 | H35 | 6.520 |
| 22 | H36 | 1.278 |
| 23 | H37 | 0.892 |
| 24 | H38 | 9.798 |
| 25 | H39 | 5.490 |
| 26 | H40 | 5.072 |
| 27 | H41 | 7.357 |
| 28 | H42 | 5.428 |
| 29 | H43 | 4.469 |
| 30 | H44 | 4.934 |
| 31 | H45 | 9.450 |
| 32 | H46 | 8.290 |
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