Caffeine (C8 H10 N4 O2)
bmst000229 Theoretical Data
Entry STAR file: bmst000229.str
Generated Data for: Caffeine
BMRB Entry DOI: doi:10.13018/BMST000229
PDB file: bmst000229
Displaying
Natural Isotopic formula weight: 194.1906000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 32.087 |
| 2 | C2 | 31.829 |
| 3 | C3 | 29.325 |
| 4 | C4 | 146.454 |
| 5 | C5 | 114.522 |
| 6 | C6 | 152.961 |
| 7 | C7 | 163.782 |
| 8 | C8 | 157.211 |
| 9 | N9 | 259.571 |
| 10 | N10 | 161.445 |
| 11 | N11 | 122.914 |
| 12 | N12 | 161.025 |
| 13 | H15 | 4.649 |
| 14 | H16 | 4.649 |
| 15 | H17 | 6.742 |
| 16 | H18 | 4.311 |
| 17 | H19 | 4.311 |
| 18 | H20 | 5.559 |
| 19 | H21 | 4.010 |
| 20 | H22 | 4.010 |
| 21 | H23 | 5.760 |
| 22 | H24 | 8.399 |
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