1,3-Dimethylurea (C3 H8 N2 O)
bmst000154 Theoretical Data
Entry STAR file: bmst000154.str
Generated Data for: 1,3-Dimethylurea
BMRB Entry DOI: doi:10.13018/BMST000154
PDB file: bmst000154
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Natural Isotopic formula weight: 88.1084200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 26.948 |
| 2 | C2 | 159.322 |
| 3 | C3 | 26.916 |
| 4 | N4 | 78.600 |
| 5 | N6 | 78.589 |
| 6 | H7 | 3.412 |
| 7 | H8 | 3.293 |
| 8 | H9 | 5.052 |
| 9 | H10 | 3.412 |
| 10 | H11 | 3.295 |
| 11 | H12 | 5.058 |
| 12 | H13 | 3.039 |
| 13 | H14 | 3.050 |
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