Cytidine (C9 H13 N3 O5)
bmst000237 Theoretical Data
Entry STAR file: bmst000237.str
Generated Data for: Cytidine
BMRB Entry DOI: doi:10.13018/BMST000237
PDB file: bmst000237
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Natural Isotopic formula weight: 243.2166200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 94.494 |
| 2 | C2 | 148.450 |
| 3 | C3 | 69.663 |
| 4 | C4 | 168.737 |
| 5 | C5 | 161.531 |
| 6 | C6 | 88.564 |
| 7 | C7 | 78.005 |
| 8 | C8 | 82.084 |
| 9 | C9 | 104.483 |
| 10 | N10 | 91.575 |
| 11 | N11 | 237.164 |
| 12 | N12 | 167.700 |
| 13 | H18 | 6.583 |
| 14 | H19 | 9.021 |
| 15 | H20 | 4.778 |
| 16 | H21 | 4.728 |
| 17 | H22 | 5.434 |
| 18 | H23 | 4.242 |
| 19 | H24 | 4.821 |
| 20 | H25 | 6.183 |
| 21 | H26 | 5.155 |
| 22 | H27 | 4.607 |
| 23 | H28 | 0.126 |
| 24 | H29 | 0.531 |
| 25 | H30 | 4.609 |
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