4-Aminoantipyrine (C11 H13 N3 O)
bmst000161 Theoretical Data
Entry STAR file: bmst000161.str
Generated Data for: 4-Aminoantipyrine
BMRB Entry DOI: doi:10.13018/BMST000161
PDB file: bmst000161
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Natural Isotopic formula weight: 203.2404200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | H1 | 8.329 |
| 2 | H2 | 8.559 |
| 3 | H3 | 8.543 |
| 4 | H4 | 8.546 |
| 5 | H5 | 9.395 |
| 6 | H6 | 3.114 |
| 7 | H7 | 3.435 |
| 8 | H8 | 2.866 |
| 9 | H9 | 3.046 |
| 10 | H10 | 4.046 |
| 11 | H11 | 4.572 |
| 12 | H12 | 3.635 |
| 13 | H13 | 2.297 |
| 14 | C14 | 130.326 |
| 15 | C15 | 135.173 |
| 16 | C16 | 135.882 |
| 17 | C17 | 124.826 |
| 18 | C18 | 128.334 |
| 19 | C19 | 144.319 |
| 20 | C20 | 129.336 |
| 21 | C21 | 140.406 |
| 22 | C22 | 169.976 |
| 23 | C23 | 11.103 |
| 24 | C24 | 39.967 |
| 25 | N25 | 185.847 |
| 26 | N26 | 126.688 |
| 27 | N27 | 39.980 |
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