3-Methoxybenzamide (C8H9NO2)
BMRB entry bmse000775
Entry DOI: doi:10.13018/BMSE000775
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000775.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000775.molAll files for
bmse000775Time Domain Data:
bmse000775.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: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C6 | C4 | 136.380 | 1 |
| C7 | C5 | 161.348 | 1 |
| C5 | C6 | 113.930 | 1 |
| C3 | C7 | 120.935 | 1 |
| C4 | C8 | 118.999 | 1 |
| C2 | C9 | 130.788 | 1 |
| C8 | C10 | 172.4718 | 1 |
| C8 | C10 | 172.414 | 1 |
| C1 | C11 | 56.014 | 1 |
| H18 | H12 | 7.441 | 4 |
| H16 | H13 | 7.441 | 4 |
| H17 | H14 | 7.106 | 1 |
| H15 | H15 | 7.371 | 1 |
| H14 | H16 | 3.842 | 1 |
| H13 | H17 | 3.842 | 1 |
| H12 | H18 | 3.842 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in methanol, 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/bmse000775/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in methanol, 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/bmse000775/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM in methanol, 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/bmse000775/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: 100mM in methanol, 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/bmse000775/nmr/set01/spectra/HH_COSY.png)
9: 2D [1H,13C]-HMQC
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #9: 2D [1H,13C]-HMQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000775/nmr/set01/spectra/1H_13C_HMQC.png)