3-carboxypropyl-trimethyl-ammonium (C7H16NO2+)
BMRB entry bmse000794
Entry DOI: doi:10.13018/BMSE000794
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000794.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000794.molAll files for
bmse000794Time Domain Data:
bmse000794.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C6 | C4 | 68.774 | 1 |
| C6 | C4 | 68.750 | 1 |
| C6 | C4 | 68.726 | 1 |
| C4 | C5 | 22.179 | 1 |
| C1 | C6 | 55.594 | 1 |
| C1 | C6 | 55.564 | 1 |
| C1 | C6 | 55.530 | 1 |
| C2 | C7 | 55.594 | 1 |
| C2 | C7 | 55.564 | 1 |
| C2 | C7 | 55.530 | 1 |
| C3 | C8 | 55.594 | 1 |
| C3 | C8 | 55.564 | 1 |
| C3 | C8 | 55.530 | 1 |
| C5 | C9 | 36.213 | 1 |
| C7 | C10 | 183.547 | 1 |
| H24 | H11 | 3.311 | 1 |
| H25 | H12 | 3.311 | 1 |
| H20 | H13 | 2.019 | 1 |
| H21 | H14 | 2.019 | 1 |
| H11 | H15 | 3.126 | 1 |
| H12 | H16 | 3.126 | 1 |
| H13 | H17 | 3.126 | 1 |
| H15 | H18 | 3.126 | 1 |
| H16 | H19 | 3.126 | 1 |
| H14 | H20 | 3.126 | 1 |
| H19 | H21 | 3.126 | 1 |
| H18 | H22 | 3.126 | 1 |
| H17 | H23 | 3.126 | 1 |
| H22 | H24 | 2.259 | 1 |
| H23 | H25 | 2.259 | 1 |
NMR experiments
1: 1D 1H, 0.5 mM
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 1D 1H, 2.0 mM
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
3: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #4: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000794/nmr/set01/spectra/HH_TOCSY/00.png)
5: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
7: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000794/nmr/set01/spectra/1H_13C_HSQC/00.png)
9: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #9: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000794/nmr/set01/spectra/1H_13C_HMBC/00.png)
10: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #10: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000794/nmr/set01/spectra/HH_COSY/00.png)