4-Nitrophenol (C6 H5 N O3)

bmst000213 Theoretical Data

Entry STAR file: bmst000213.str
Generated Data for: 4-Nitrophenol
BMRB Entry DOI: doi:10.13018/BMST000213
PDB file: bmst000213

Displaying

Natural Isotopic formula weight: 139.1088000000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1133.418
2C2134.267
3C3119.429
4C4122.293
5C5154.033
6C6171.762
7N7389.935
8H119.639
9H129.743
10H137.588
11H148.295
12H155.264

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