Methyl N-acetyl-alpha-D-glucosaminide (C9 H17 N O6)
bmst000327 Theoretical Data
Entry STAR file: bmst000327.str
Generated Data for: Methyl N-acetyl-alpha-D-glucosaminide
BMRB Entry DOI: doi:10.13018/BMST000327
PDB file: bmst000327
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Natural Isotopic formula weight: 235.2343800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 55.816 |
| 2 | C2 | 72.905 |
| 3 | C3 | 95.755 |
| 4 | C5 | 68.463 |
| 5 | C6 | 83.761 |
| 6 | N7 | 114.224 |
| 7 | C8 | 168.604 |
| 8 | C13 | 58.891 |
| 9 | C15 | 18.279 |
| 10 | C16 | 54.274 |
| 11 | H17 | 3.557 |
| 12 | H18 | 5.189 |
| 13 | H19 | 5.703 |
| 14 | H20 | 4.445 |
| 15 | H21 | 5.098 |
| 16 | H22 | 6.436 |
| 17 | H23 | 0.377 |
| 18 | H24 | 0.448 |
| 19 | H25 | 4.208 |
| 20 | H26 | 5.815 |
| 21 | H27 | 0.013 |
| 22 | H28 | 2.432 |
| 23 | H29 | 3.600 |
| 24 | H30 | 2.774 |
| 25 | H31 | 5.004 |
| 26 | H32 | 3.958 |
| 27 | H33 | 5.358 |
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