Arbutin (C12H16O7)
BMRB entry bmse000365
Entry DOI: doi:10.13018/BMSE000365
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000365.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000365.molAll files for
bmse000365Time Domain Data:
bmse000365.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 |
|---|---|---|---|
| C10 | C8 | 78.784 | 4 |
| C9 | C9 | 72.154 | 1 |
| C11 | C10 | 75.706 | 1 |
| C8 | C11 | 78.292 | 4 |
| C12 | C12 | 104.049 | 1 |
| C5 | C13 | 63.257 | 1 |
| C7 | C14 | 153.992 | 3 |
| C3 | C15 | 118.956 | 3 |
| C4 | C16 | 118.956 | 3 |
| C1 | C17 | 121.151 | 3 |
| C2 | C18 | 121.151 | 3 |
| C6 | C19 | 153.122 | 3 |
| H28 | H20 | 3.537 | 4 |
| H27 | H21 | 3.537 | 4 |
| H29 | H22 | 3.537 | 4 |
| H26 | H23 | 3.537 | 4 |
| H30 | H24 | 4.973 | 1 |
| H24 | H25 | 3.916 | 2 |
| H25 | H26 | 3.751 | 2 |
| H22 | H31 | 6.867 | 3 |
| H23 | H32 | 6.867 | 3 |
| H20 | H33 | 7.048 | 3 |
| H21 | H34 | 7.048 | 3 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000365/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000365/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000365/nmr/set01/spectra/1H_13C_HMBC.png)