(C3 H10 N2)
bmst000001 Theoretical Data
Entry STAR file: bmst000001.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000001
PDB file: bmst000001
Displaying
Natural Isotopic formula weight: 74.1249000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 44.226 |
| 2 | C2 | 36.162 |
| 3 | C3 | 44.226 |
| 4 | N4 | 36.898 |
| 5 | H5 | 0.798 |
| 6 | N6 | 36.898 |
| 7 | H7 | 0.798 |
| 8 | H8 | 0.226 |
| 9 | H9 | 0.226 |
| 10 | H10 | 3.556 |
| 11 | H11 | 3.575 |
| 12 | H12 | 3.241 |
| 13 | H13 | 2.046 |
| 14 | H14 | 3.556 |
| 15 | H15 | 3.575 |
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