Choline (C5H14NO+)
BMRB entry bmse000953
Entry DOI: doi:10.13018/BMSE000953
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000953.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000953.molAll files for
bmse000953Time Domain Data:
bmse000953.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample:
Conditions:
Spectrometer:
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C5 | C3 | 58.325 | 1 |
| C4 | C4 | 70.141 | 1 |
| C4 | C4 | 70.117 | 1 |
| C4 | C4 | 70.092 | 1 |
| C1 | C5 | 56.615 | 1 |
| C1 | C5 | 56.584 | 1 |
| C1 | C5 | 56.554 | 1 |
| C2 | C6 | 56.615 | 1 |
| C2 | C6 | 56.584 | 1 |
| C2 | C6 | 56.554 | 1 |
| C3 | C7 | 56.615 | 1 |
| C3 | C7 | 56.584 | 1 |
| C3 | C7 | 56.554 | 1 |
| H19 | H9 | 4.053 | 1 |
| H20 | H10 | 4.053 | 1 |
| H17 | H11 | 3.514 | 1 |
| H18 | H12 | 3.514 | 1 |
| H8 | H13 | 3.195 | 1 |
| H9 | H14 | 3.195 | 1 |
| H12 | H15 | 3.195 | 1 |
| H11 | H16 | 3.195 | 1 |
| H13 | H17 | 3.195 | 1 |
| H14 | H18 | 3.195 | 1 |
| H15 | H19 | 3.195 | 1 |
| H16 | H20 | 3.195 | 1 |
| H10 | H21 | 3.195 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000953/nmr/set01/spectra/HH_TOCSY/00.png)
3: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
4: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
5: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
![Spectrum for experiment #5: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000953/nmr/set01/spectra/1H_13C_HSQC/00.png)
6: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
![Spectrum for experiment #6: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000953/nmr/set01/spectra/1H_13C_HMBC/00.png)
7: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
![Spectrum for experiment #7: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000953/nmr/set01/spectra/HH_COSY/00.png)
8: 2D [1H,13C]-HMQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
![Spectrum for experiment #8: 2D [1H,13C]-HMQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000953/nmr/set01/spectra/1H_13C_HMQC/00.png)
9: 2D [1H,13C]-HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 600MHz
![Spectrum for experiment #9: 2D [1H,13C]-HSQC SW small](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000953/nmr/set01/spectra/1H_13C_HSQC_SW_small/00.png)