N,N-Dimethylglycine (C4 H9 N O2)

bmst000197 Theoretical Data

Entry STAR file: bmst000197.str
Generated Data for: N,N-Dimethylglycine
BMRB Entry DOI: doi:10.13018/BMST000197
PDB file: bmst000197

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Natural Isotopic formula weight: 103.1197600000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C3176.573
2C461.261
3N531.316
4C646.925
5C742.574
6H86.256
7H94.095
8H103.148
9H113.384
10H123.608
11H132.865
12H143.349
13H152.264
14H164.319

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