(C15 H22 N2 O18 P2)
bmst000230 Theoretical Data
Entry STAR file: bmst000230.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000230
PDB file: bmst000230
Displaying
Natural Isotopic formula weight: 580.2853020000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | P1 | -11.455 |
| 2 | P2 | -10.478 |
| 3 | N21 | 156.765 |
| 4 | N22 | 166.146 |
| 5 | C23 | 74.143 |
| 6 | C24 | 103.011 |
| 7 | C25 | 110.130 |
| 8 | C26 | 89.105 |
| 9 | C27 | 69.865 |
| 10 | C28 | 77.770 |
| 11 | C29 | 77.951 |
| 12 | C30 | 71.673 |
| 13 | C31 | 73.766 |
| 14 | C32 | 85.650 |
| 15 | C33 | 174.834 |
| 16 | C34 | 157.140 |
| 17 | C35 | 166.920 |
| 18 | C36 | 151.728 |
| 19 | C37 | 108.878 |
| 20 | H38 | 7.512 |
| 21 | H39 | 9.282 |
| 22 | H40 | 5.310 |
| 23 | H41 | 3.515 |
| 24 | H42 | 0.962 |
| 25 | H43 | 2.338 |
| 26 | H44 | 0.922 |
| 27 | H45 | 9.632 |
| 28 | H46 | 7.233 |
| 29 | H47 | 5.543 |
| 30 | H48 | 5.598 |
| 31 | H49 | 6.786 |
| 32 | H50 | 6.051 |
| 33 | H51 | 5.492 |
| 34 | H52 | 5.605 |
| 35 | H53 | 4.923 |
| 36 | H54 | 5.823 |
| 37 | H55 | 5.292 |
| 38 | H56 | 5.680 |
| 39 | H57 | 5.171 |
| 40 | H58 | 8.349 |
| 41 | H59 | 6.825 |
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