(C8 H18 N2 O4 S)
bmst000184 Theoretical Data
Entry STAR file: bmst000184.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000184
PDB file: bmst000184
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Natural Isotopic formula weight: 238.3045200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C2 | 38.291 |
| 2 | C6 | 61.037 |
| 3 | N7 | 49.676 |
| 4 | C8 | 48.911 |
| 5 | C9 | 49.374 |
| 6 | C10 | 58.525 |
| 7 | C11 | 62.193 |
| 8 | N12 | 67.451 |
| 9 | C13 | 60.261 |
| 10 | C14 | 61.557 |
| 11 | H16 | 2.493 |
| 12 | H17 | 2.443 |
| 13 | H18 | 4.411 |
| 14 | H19 | 4.427 |
| 15 | H20 | 3.504 |
| 16 | H21 | 4.082 |
| 17 | H22 | 3.626 |
| 18 | H23 | 4.116 |
| 19 | H24 | 3.975 |
| 20 | H25 | 3.833 |
| 21 | H26 | 4.087 |
| 22 | H27 | 4.123 |
| 23 | H28 | 2.808 |
| 24 | H29 | 4.150 |
| 25 | H30 | 4.112 |
| 26 | H31 | 4.703 |
| 27 | H32 | 5.290 |
| 28 | H33 | 0.944 |
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