Phenyl Beta-D-glucoside (C12H16O6)
BMRB entry bmse000770
Entry DOI: doi:10.13018/BMSE000770
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000770.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000770.molAll files for
bmse000770Time Domain Data:
bmse000770.zipSample 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 |
|---|---|---|---|
| C10 | C7 | 78.132 | 4 |
| C10 | C7 | 77.989 | 4 |
| C10 | C7 | 71.368 | 4 |
| C9 | C8 | 78.132 | 4 |
| C9 | C8 | 77.989 | 4 |
| C9 | C8 | 71.368 | 4 |
| C11 | C9 | 74.934 | 1 |
| C8 | C10 | 78.132 | 4 |
| C8 | C10 | 77.989 | 4 |
| C8 | C10 | 71.368 | 4 |
| C12 | C11 | 102.285 | 1 |
| C6 | C12 | 62.502 | 1 |
| C7 | C13 | 159.185 | 1 |
| C4 | C14 | 117.734 | 1 |
| C5 | C15 | 117.734 | 1 |
| C2 | C16 | 130.434 | 1 |
| C3 | C17 | 130.434 | 1 |
| C1 | C18 | 123.366 | 1 |
| H28 | H19 | 3.412 | 4 |
| H27 | H20 | 3.412 | 4 |
| H29 | H21 | 3.412 | 4 |
| H26 | H22 | 3.412 | 4 |
| H30 | H23 | 4.905 | 1 |
| H24 | H24 | 3.887 | 2 |
| H24 | H24 | 3.694 | 2 |
| H25 | H25 | 3.887 | 2 |
| H25 | H25 | 3.694 | 2 |
| H22 | H30 | 7.086 | 1 |
| H23 | H31 | 7.086 | 1 |
| H20 | H32 | 7.270 | 1 |
| H21 | H33 | 7.270 | 1 |
| H19 | H34 | 6.991 | 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/bmse000770/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/bmse000770/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/bmse000770/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/bmse000770/nmr/set01/spectra/HH_COSY.png)