Putrescine (1,4 Diaminobutane) (C4 H12 N2)
bmst000125 Theoretical Data
Entry STAR file: bmst000125.str
Generated Data for: putrescine (1,4 diaminobutane)
BMRB Entry DOI: doi:10.13018/BMST000125
PDB file: bmst000125
Displaying
Natural Isotopic formula weight: 88.1514800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N1 | 37.772 |
| 2 | N2 | 37.772 |
| 3 | C3 | 43.957 |
| 4 | C4 | 43.957 |
| 5 | C5 | 28.494 |
| 6 | C6 | 28.494 |
| 7 | H7 | 0.848 |
| 8 | H8 | 0.265 |
| 9 | H9 | 0.848 |
| 10 | H10 | 0.265 |
| 11 | H11 | 3.657 |
| 12 | H12 | 3.609 |
| 13 | H13 | 3.657 |
| 14 | H14 | 3.609 |
| 15 | H15 | 2.623 |
| 16 | H16 | 2.041 |
| 17 | H17 | 2.623 |
| 18 | H18 | 2.041 |
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