Methyl 4-aminobutyrate (C5 H11 N O2)
bmst000326 Theoretical Data
Entry STAR file: bmst000326.str
Generated Data for: Methyl 4-aminobutyrate
BMRB Entry DOI: doi:10.13018/BMST000326
PDB file: bmst000326
Displaying
Natural Isotopic formula weight: 117.1463400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 42.917 |
| 2 | C2 | 24.754 |
| 3 | C3 | 177.710 |
| 4 | C4 | 30.142 |
| 5 | C5 | 50.394 |
| 6 | N6 | 37.239 |
| 7 | H9 | 3.546 |
| 8 | H10 | 3.566 |
| 9 | H11 | 2.749 |
| 10 | H12 | 2.828 |
| 11 | H13 | 3.176 |
| 12 | H14 | 3.258 |
| 13 | H15 | 4.882 |
| 14 | H16 | 4.812 |
| 15 | H17 | 4.908 |
| 16 | H18 | 0.880 |
| 17 | H19 | 0.436 |
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