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 IDAtom IDValue
1C126.948
2C2159.322
3C326.916
4N478.600
5N678.589
6H73.412
7H83.293
8H95.052
9H103.412
10H113.295
11H125.058
12H133.039
13H143.050

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