4-Nitrocatechol (C6 H5 N O4)

bmst000211 Theoretical Data

Entry STAR file: bmst000211.str
Generated Data for: 4-Nitrocatechol
BMRB Entry DOI: doi:10.13018/BMST000211
PDB file: bmst000211

Displaying

Natural Isotopic formula weight: 155.1082000000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1N5389.694
2C6154.939
3C7161.450
4C8153.571
5C9116.799
6C10120.084
7C11123.328
8H124.735
9H135.022
10H148.749
11H157.547
12H169.187

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