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
Displaying
Natural Isotopic formula weight: 130.18816
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N2 | 30.125 |
| 2 | N3 | 46.104 |
| 3 | C4 | 43.018 |
| 4 | C5 | 62.768 |
| 5 | C6 | 68.585 |
| 6 | C7 | 67.879 |
| 7 | C8 | 54.494 |
| 8 | C9 | 51.714 |
| 9 | H10 | 0.035 |
| 10 | H11 | 0.730 |
| 11 | H12 | 3.869 |
| 12 | H13 | 3.743 |
| 13 | H14 | 3.556 |
| 14 | H15 | 2.760 |
| 15 | H16 | 4.829 |
| 16 | H17 | 4.478 |
| 17 | H18 | 4.777 |
| 18 | H19 | 4.358 |
| 19 | H20 | 3.151 |
| 20 | H21 | 3.108 |
| 21 | H22 | 3.313 |
| 22 | H23 | 2.671 |
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