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
Displaying
Natural Isotopic formula weight: 103.1197600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C3 | 176.573 |
| 2 | C4 | 61.261 |
| 3 | N5 | 31.316 |
| 4 | C6 | 46.925 |
| 5 | C7 | 42.574 |
| 6 | H8 | 6.256 |
| 7 | H9 | 4.095 |
| 8 | H10 | 3.148 |
| 9 | H11 | 3.384 |
| 10 | H12 | 3.608 |
| 11 | H13 | 2.865 |
| 12 | H14 | 3.349 |
| 13 | H15 | 2.264 |
| 14 | H16 | 4.319 |
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