2-Amino-5-ethyl-1,3,4-thiadiazole (C4 H7 N3 S)
bmst000156 Theoretical Data
Entry STAR file: bmst000156.str
Generated Data for: 2-Amino-5-ethyl-1,3,4-thiadiazole
BMRB Entry DOI: doi:10.13018/BMST000156
PDB file: bmst000156
Displaying
Natural Isotopic formula weight: 129.1834800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 16.125 |
| 2 | C2 | 26.400 |
| 3 | C3 | 170.202 |
| 4 | C4 | 176.391 |
| 5 | N5 | 69.345 |
| 6 | N6 | 397.814 |
| 7 | N7 | 341.672 |
| 8 | H9 | 2.362 |
| 9 | H10 | 2.488 |
| 10 | H11 | 2.408 |
| 11 | H12 | 4.193 |
| 12 | H13 | 3.897 |
| 13 | H14 | 5.125 |
| 14 | H15 | 4.443 |
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