Hydroquinone (C6 H6 O2)

bmst000274 Theoretical Data

Entry STAR file: bmst000274.str
Generated Data for: Hydroquinone
BMRB Entry DOI: doi:10.13018/BMST000274
PDB file: bmst000274

Displaying

Natural Isotopic formula weight: 110.1106400000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C3152.037
2C4152.066
3C5113.514
4C6113.546
5C7118.081
6C8118.098
7H94.032
8H104.036
9H117.245
10H127.247
11H138.087
12H148.084

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