(C10 H16 N2 O3 S)
bmst000303 Theoretical Data
Entry STAR file: bmst000303.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000303
PDB file: bmst000303
Displaying
Natural Isotopic formula weight: 244.3106400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 175.840 |
| 2 | C4 | 33.972 |
| 3 | C5 | 25.697 |
| 4 | C6 | 28.004 |
| 5 | C7 | 26.164 |
| 6 | C8 | 57.151 |
| 7 | C10 | 40.405 |
| 8 | C11 | 59.757 |
| 9 | N12 | 94.113 |
| 10 | C13 | 155.826 |
| 11 | N15 | 82.134 |
| 12 | C16 | 60.035 |
| 13 | H17 | 3.445 |
| 14 | H18 | 2.950 |
| 15 | H19 | 2.908 |
| 16 | H20 | 2.604 |
| 17 | H21 | 2.246 |
| 18 | H22 | 2.214 |
| 19 | H23 | 2.602 |
| 20 | H24 | 2.899 |
| 21 | H25 | 3.864 |
| 22 | H26 | 3.822 |
| 23 | H27 | 3.296 |
| 24 | H28 | 5.041 |
| 25 | H29 | 3.271 |
| 26 | H30 | 3.360 |
| 27 | H31 | 4.869 |
| 28 | H32 | 6.322 |
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