4-(2-Aminoethyl)morpholine (C6 H14 N2 O)

bmst000160 Theoretical Data

Entry STAR file: bmst000160.str
Generated Data for: 4-(2-Aminoethyl)morpholine
BMRB Entry DOI: doi:10.13018/BMST000160
PDB file: bmst000160

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Natural Isotopic formula weight: 130.18816

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1N230.125
2N346.104
3C443.018
4C562.768
5C668.585
6C767.879
7C854.494
8C951.714
9H100.035
10H110.730
11H123.869
12H133.743
13H143.556
14H152.760
15H164.829
16H174.478
17H184.777
18H194.358
19H203.151
20H213.108
21H223.313
22H232.671

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