(C5 H14 N2)
bmst000051 Theoretical Data
Entry STAR file: bmst000051.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000051
PDB file: bmst000051
Displaying
Natural Isotopic formula weight: 102.1780600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N1 | 37.636 |
| 2 | N2 | 37.636 |
| 3 | C3 | 43.954 |
| 4 | C4 | 43.954 |
| 5 | C5 | 31.396 |
| 6 | C6 | 31.396 |
| 7 | C7 | 23.569 |
| 8 | H8 | 0.827 |
| 9 | H9 | 0.285 |
| 10 | H10 | 0.827 |
| 11 | H11 | 0.285 |
| 12 | H12 | 3.580 |
| 13 | H13 | 3.603 |
| 14 | H14 | 3.580 |
| 15 | H15 | 3.603 |
| 16 | H16 | 2.788 |
| 17 | H17 | 2.071 |
| 18 | H18 | 2.788 |
| 19 | H19 | 2.071 |
| 20 | H20 | 2.021 |
| 21 | H21 | 2.015 |
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