Inosine (C10 H12 N4 O5)
bmst000095 Theoretical Data
Entry STAR file: bmst000095.str
Generated Data for: inosine
BMRB Entry DOI: doi:10.13018/BMST000095
PDB file: bmst000095
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Natural Isotopic formula weight: 268.2260800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N6 | 164.556 |
| 2 | N7 | 129.988 |
| 3 | N8 | 306.152 |
| 4 | N9 | 295.448 |
| 5 | C10 | 63.570 |
| 6 | C11 | 93.962 |
| 7 | C12 | 85.851 |
| 8 | C13 | 80.612 |
| 9 | C14 | 75.486 |
| 10 | C15 | 134.397 |
| 11 | C16 | 162.545 |
| 12 | C17 | 127.541 |
| 13 | C18 | 138.446 |
| 14 | C19 | 127.046 |
| 15 | H20 | 1.160 |
| 16 | H21 | 1.227 |
| 17 | H22 | 0.739 |
| 18 | H23 | 10.804 |
| 19 | H24 | 4.855 |
| 20 | H25 | 4.585 |
| 21 | H26 | 7.338 |
| 22 | H27 | 5.364 |
| 23 | H28 | 4.521 |
| 24 | H29 | 4.903 |
| 25 | H30 | 9.233 |
| 26 | H31 | 8.258 |
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