DTMP (C10 H15 N2 O8 P)
bmst000232 Theoretical Data
Entry STAR file: bmst000232.str
Generated Data for: dTMP
BMRB Entry DOI: doi:10.13018/BMST000232
PDB file: bmst000232
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Natural Isotopic formula weight: 322.2084610000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | P1 | 0.895 |
| 2 | N10 | 159.624 |
| 3 | N11 | 164.657 |
| 4 | C12 | 70.630 |
| 5 | C13 | 15.357 |
| 6 | C14 | 102.056 |
| 7 | C15 | 94.834 |
| 8 | C16 | 78.394 |
| 9 | C17 | 42.289 |
| 10 | C18 | 156.365 |
| 11 | C19 | 168.822 |
| 12 | C20 | 116.845 |
| 13 | C21 | 147.412 |
| 14 | H22 | 3.909 |
| 15 | H23 | 3.675 |
| 16 | H24 | 0.799 |
| 17 | H25 | 7.220 |
| 18 | H26 | 5.003 |
| 19 | H27 | 5.548 |
| 20 | H28 | 3.244 |
| 21 | H29 | 3.267 |
| 22 | H30 | 2.389 |
| 23 | H31 | 6.005 |
| 24 | H32 | 5.234 |
| 25 | H33 | 5.980 |
| 26 | H34 | 3.641 |
| 27 | H35 | 3.722 |
| 28 | H36 | 7.913 |
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