L-(-)-threitol (C4 H10 O4)

bmst000252 Theoretical Data

Entry STAR file: bmst000252.str
Generated Data for: L-(-)-threitol
BMRB Entry DOI: doi:10.13018/BMST000252
PDB file: bmst000252

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Natural Isotopic formula weight: 122.1198000000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C266.984
2C371.612
3C471.612
4C566.984
5H90.267
6H104.448
7H115.248
8H124.641
9H134.641
10H144.448
11H155.248
12H160.267
13H172.684
14H182.684

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