4-Aminoantipyrine (C11 H13 N3 O)

bmst000161 Theoretical Data

Entry STAR file: bmst000161.str
Generated Data for: 4-Aminoantipyrine
BMRB Entry DOI: doi:10.13018/BMST000161
PDB file: bmst000161

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Natural Isotopic formula weight: 203.2404200000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1H18.329
2H28.559
3H38.543
4H48.546
5H59.395
6H63.114
7H73.435
8H82.866
9H93.046
10H104.046
11H114.572
12H123.635
13H132.297
14C14130.326
15C15135.173
16C16135.882
17C17124.826
18C18128.334
19C19144.319
20C20129.336
21C21140.406
22C22169.976
23C2311.103
24C2439.967
25N25185.847
26N26126.688
27N2739.980

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