Acetophenone (C8 H8 O)

bmst000215 Theoretical Data

Entry STAR file: bmst000215.str
Generated Data for: Acetophenone
BMRB Entry DOI: doi:10.13018/BMST000215
PDB file: bmst000215

Displaying

Natural Isotopic formula weight: 120.1485200000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C221.969
2C3211.390
3C4142.925
4C5136.157
5C6136.570
6C7135.084
7C8135.686
8C9140.177
9H103.317
10H113.317
11H124.252
12H139.071
13H149.740
14H158.705
15H168.778
16H178.742

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