4-Hydroxybenzaldehyde (C7 H6 O2)

bmst000210 Theoretical Data

Entry STAR file: bmst000210.str
Generated Data for: 4-Hydroxybenzaldehyde
BMRB Entry DOI: doi:10.13018/BMST000210
PDB file: bmst000210

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Natural Isotopic formula weight: 122.1213400000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C3201.650
2C4171.137
3C5135.499
4C6121.857
5C7120.452
6C8143.535
7C9136.715
8H105.067
9H1111.241
10H128.276
11H137.638
12H148.800
13H159.515

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