Polyoxyethylene 23 Lauryl Ether (C14H30O2)
BMRB entry bmse000753
Entry DOI: doi:10.13018/BMSE000753
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000753.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000753.molAll files for
bmse000753Time Domain Data:
bmse000753.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C7 | C3 | 31.918 | 4 |
| C7 | C3 | 29.671 | 4 |
| C7 | C3 | 29.635 | 4 |
| C7 | C3 | 29.614 | 4 |
| C7 | C3 | 29.499 | 4 |
| C7 | C3 | 29.357 | 4 |
| C7 | C3 | 26.080 | 4 |
| C7 | C3 | 22.693 | 4 |
| C6 | C4 | 31.918 | 4 |
| C6 | C4 | 29.671 | 4 |
| C6 | C4 | 29.635 | 4 |
| C6 | C4 | 29.614 | 4 |
| C6 | C4 | 29.499 | 4 |
| C6 | C4 | 29.357 | 4 |
| C6 | C4 | 26.080 | 4 |
| C6 | C4 | 22.693 | 4 |
| C8 | C5 | 31.918 | 4 |
| C8 | C5 | 29.671 | 4 |
| C8 | C5 | 29.635 | 4 |
| C8 | C5 | 29.614 | 4 |
| C8 | C5 | 29.499 | 4 |
| C8 | C5 | 29.357 | 4 |
| C8 | C5 | 26.080 | 4 |
| C8 | C5 | 22.693 | 4 |
| C5 | C6 | 31.918 | 4 |
| C5 | C6 | 29.671 | 4 |
| C5 | C6 | 29.635 | 4 |
| C5 | C6 | 29.614 | 4 |
| C5 | C6 | 29.499 | 4 |
| C5 | C6 | 29.357 | 4 |
| C5 | C6 | 26.080 | 4 |
| C5 | C6 | 22.693 | 4 |
| C9 | C7 | 31.918 | 4 |
| C9 | C7 | 29.671 | 4 |
| C9 | C7 | 29.635 | 4 |
| C9 | C7 | 29.614 | 4 |
| C9 | C7 | 29.499 | 4 |
| C9 | C7 | 29.357 | 4 |
| C9 | C7 | 26.080 | 4 |
| C9 | C7 | 22.693 | 4 |
| C4 | C8 | 31.918 | 4 |
| C4 | C8 | 29.671 | 4 |
| C4 | C8 | 29.635 | 4 |
| C4 | C8 | 29.614 | 4 |
| C4 | C8 | 29.499 | 4 |
| C4 | C8 | 29.357 | 4 |
| C4 | C8 | 26.080 | 4 |
| C4 | C8 | 22.693 | 4 |
| C10 | C9 | 31.918 | 4 |
| C10 | C9 | 29.671 | 4 |
| C10 | C9 | 29.635 | 4 |
| C10 | C9 | 29.614 | 4 |
| C10 | C9 | 29.499 | 4 |
| C10 | C9 | 29.357 | 4 |
| C10 | C9 | 26.080 | 4 |
| C10 | C9 | 22.693 | 4 |
| C3 | C10 | 31.918 | 4 |
| C3 | C10 | 29.671 | 4 |
| C3 | C10 | 29.635 | 4 |
| C3 | C10 | 29.614 | 4 |
| C3 | C10 | 29.499 | 4 |
| C3 | C10 | 29.357 | 4 |
| C3 | C10 | 26.080 | 4 |
| C3 | C10 | 22.693 | 4 |
| C11 | C11 | 31.918 | 4 |
| C11 | C11 | 29.671 | 4 |
| C11 | C11 | 29.635 | 4 |
| C11 | C11 | 29.614 | 4 |
| C11 | C11 | 29.499 | 4 |
| C11 | C11 | 29.357 | 4 |
| C11 | C11 | 26.080 | 4 |
| C11 | C11 | 22.693 | 4 |
| C2 | C12 | 31.918 | 4 |
| C2 | C12 | 29.671 | 4 |
| C2 | C12 | 29.635 | 4 |
| C2 | C12 | 29.614 | 4 |
| C2 | C12 | 29.499 | 4 |
| C2 | C12 | 29.357 | 4 |
| C2 | C12 | 26.080 | 4 |
| C2 | C12 | 22.693 | 4 |
| C13 | C13 | 72.579 | 4 |
| C13 | C13 | 71.563 | 4 |
| C13 | C13 | 70.539 | 4 |
| C13 | C13 | 70.020 | 4 |
| C13 | C13 | 61.673 | 4 |
| C1 | C14 | 14.145 | 1 |
| C14 | C15 | 72.579 | 4 |
| C14 | C15 | 71.563 | 4 |
| C14 | C15 | 70.539 | 4 |
| C14 | C15 | 70.020 | 4 |
| C14 | C15 | 61.673 | 4 |
| C12 | C16 | 72.579 | 4 |
| C12 | C16 | 71.563 | 4 |
| C12 | C16 | 70.539 | 4 |
| C12 | C16 | 70.020 | 4 |
| C12 | C16 | 61.673 | 4 |
| H30 | H17 | 1.575 | 4 |
| H30 | H17 | 1.255 | 4 |
| H31 | H18 | 1.575 | 4 |
| H31 | H18 | 1.255 | 4 |
| H28 | H19 | 1.575 | 4 |
| H28 | H19 | 1.255 | 4 |
| H29 | H20 | 1.575 | 4 |
| H29 | H20 | 1.255 | 4 |
| H32 | H21 | 1.575 | 4 |
| H32 | H21 | 1.255 | 4 |
| H33 | H22 | 1.575 | 4 |
| H33 | H22 | 1.255 | 4 |
| H26 | H23 | 1.575 | 4 |
| H26 | H23 | 1.255 | 4 |
| H27 | H24 | 1.575 | 4 |
| H27 | H24 | 1.255 | 4 |
| H34 | H25 | 1.575 | 4 |
| H34 | H25 | 1.255 | 4 |
| H35 | H26 | 1.575 | 4 |
| H35 | H26 | 1.255 | 4 |
| H24 | H27 | 1.575 | 4 |
| H24 | H27 | 1.255 | 4 |
| H25 | H28 | 1.575 | 4 |
| H25 | H28 | 1.255 | 4 |
| H36 | H29 | 1.575 | 4 |
| H36 | H29 | 1.255 | 4 |
| H37 | H30 | 1.575 | 4 |
| H37 | H30 | 1.255 | 4 |
| H22 | H31 | 1.575 | 4 |
| H22 | H31 | 1.255 | 4 |
| H23 | H32 | 1.575 | 4 |
| H23 | H32 | 1.255 | 4 |
| H38 | H33 | 1.575 | 4 |
| H38 | H33 | 1.255 | 4 |
| H39 | H34 | 1.575 | 4 |
| H39 | H34 | 1.255 | 4 |
| H20 | H35 | 1.575 | 4 |
| H20 | H35 | 1.255 | 4 |
| H21 | H36 | 1.575 | 4 |
| H21 | H36 | 1.255 | 4 |
| H42 | H37 | 3.648 | 4 |
| H42 | H37 | 3.448 | 4 |
| H43 | H38 | 3.648 | 4 |
| H43 | H38 | 3.448 | 4 |
| H19 | H39 | 0.880 | 1 |
| H17 | H40 | 0.880 | 1 |
| H18 | H41 | 0.880 | 1 |
| H44 | H42 | 3.648 | 4 |
| H44 | H42 | 3.448 | 4 |
| H45 | H43 | 3.648 | 4 |
| H45 | H43 | 3.448 | 4 |
| H40 | H44 | 3.648 | 4 |
| H40 | H44 | 3.448 | 4 |
| H41 | H45 | 3.648 | 4 |
| H41 | H45 | 3.448 | 4 |
NMR experiments
1: 1D 1H
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000753/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000753/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000753/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000753/nmr/set01/spectra/HH_COSY.png)