Agmatine (C5 H14 N4)
bmst000294 Theoretical Data
Entry STAR file: bmst000294.str
Generated Data for: agmatine
BMRB Entry DOI: doi:10.13018/BMST000294
PDB file: bmst000294
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Natural Isotopic formula weight: 130.1914600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N1 | 38.092 |
| 2 | C2 | 43.940 |
| 3 | C3 | 28.468 |
| 4 | C4 | 28.647 |
| 5 | C5 | 46.797 |
| 6 | N6 | 204.081 |
| 7 | C7 | 146.847 |
| 8 | N8 | 74.243 |
| 9 | N9 | 68.636 |
| 10 | H10 | 0.836 |
| 11 | H11 | 0.281 |
| 12 | H12 | 3.620 |
| 13 | H13 | 3.697 |
| 14 | H14 | 2.615 |
| 15 | H15 | 2.082 |
| 16 | H16 | 2.816 |
| 17 | H17 | 2.499 |
| 18 | H18 | 3.932 |
| 19 | H19 | 3.749 |
| 20 | H20 | 3.313 |
| 21 | H21 | 3.143 |
| 22 | H22 | 3.446 |
| 23 | H23 | 3.867 |
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