Metoclopramide (C14H22N3O2Cl)
BMRB entry bmse000779
Entry DOI: doi:10.13018/BMSE000779
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000779.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000779.molAll files for
bmse000779Time Domain Data:
bmse000779.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C7 | C7 | 53.609 | 1 |
| C4 | C8 | 49.267 | 1 |
| C5 | C9 | 49.267 | 1 |
| C6 | C10 | 36.840 | 1 |
| C1 | C11 | 9.649 | 1 |
| C2 | C12 | 9.649 | 1 |
| C14 | C13 | 168.855 | 1 |
| C10 | C14 | 111.570 | 4 |
| C10 | C14 | 110.355 | 4 |
| C13 | C15 | 160.010 | 1 |
| C8 | C16 | 133.399 | 4 |
| C8 | C16 | 98.511 | 4 |
| C9 | C17 | 133.399 | 4 |
| C9 | C17 | 98.511 | 4 |
| C12 | C18 | 151.017 | 1 |
| C11 | C19 | 111.570 | 4 |
| C11 | C19 | 110.355 | 4 |
| C3 | C20 | 56.852 | 1 |
| H36 | H21 | 3.453 | 1 |
| H37 | H22 | 3.453 | 1 |
| H34 | H23 | 3.885 | 1 |
| H35 | H24 | 3.885 | 1 |
| H30 | H25 | 3.396 | 1 |
| H31 | H26 | 3.396 | 1 |
| H32 | H27 | 3.396 | 1 |
| H33 | H28 | 3.396 | 1 |
| H23 | H30 | 1.472 | 1 |
| H26 | H31 | 1.472 | 1 |
| H25 | H32 | 1.472 | 1 |
| H24 | H33 | 1.472 | 1 |
| H22 | H34 | 1.472 | 1 |
| H21 | H35 | 1.472 | 1 |
| H38 | H36 | 7.973 | 4 |
| H38 | H36 | 6.669 | 4 |
| H39 | H37 | 7.973 | 4 |
| H39 | H37 | 6.669 | 4 |
| H28 | H40 | 4.081 | 1 |
| H29 | H41 | 4.081 | 1 |
| H27 | H42 | 4.081 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000779/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000779/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000779/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000779/nmr/set01/spectra/HH_COSY.png)