3,4-dehydro-d/L-proline (C5 H7 N O2)
bmst000063 Theoretical Data
Entry STAR file: bmst000063.str
Generated Data for: 3,4-dehydro-d/L-proline
BMRB Entry DOI: doi:10.13018/BMST000063
PDB file: bmst000063
Displaying
Natural Isotopic formula weight: 113.1145800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 56.186 |
| 2 | C2 | 135.077 |
| 3 | C3 | 130.797 |
| 4 | C4 | 71.953 |
| 5 | N5 | 42.509 |
| 6 | C6 | 177.730 |
| 7 | H9 | 5.291 |
| 8 | H10 | 4.779 |
| 9 | H11 | 7.347 |
| 10 | H12 | 7.279 |
| 11 | H13 | 5.363 |
| 12 | H14 | 1.423 |
| 13 | H15 | 6.340 |
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