D-Salicin (C13H18O7)
BMRB entry bmse000315
Entry DOI: doi:10.13018/BMSE000315
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Marie Revil, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000315.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000315.molAll files for
bmse000315Time Domain Data:
bmse000315.zipSample 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 |
|---|---|---|---|
| C11 | C8 | 75.6883 | 1 |
| C10 | C9 | 78.8267 | 1 |
| C12 | C10 | 78.3124 | 1 |
| C9 | C11 | 72.1118 | 1 |
| C13 | C12 | 103.2087 | 1 |
| C6 | C13 | 63.2196 | 1 |
| C8 | C14 | 157.2984 | 1 |
| C7 | C15 | 132.1114 | 1 |
| C4 | C16 | 118.0114 | 1 |
| C3 | C17 | 132.4261 | 3 |
| C5 | C18 | 61.9627 | 1 |
| C2 | C19 | 132.3958 | 3 |
| C1 | C20 | 126.0646 | 1 |
| H31 | H21 | 3.6254 | 1 |
| H30 | H22 | 3.6019 | 1 |
| H32 | H23 | 3.6099 | 1 |
| H29 | H24 | 3.5084 | 1 |
| H33 | H25 | 5.122 | 1 |
| H27 | H26 | 3.9188 | 2 |
| H28 | H27 | 3.7554 | 2 |
| H24 | H32 | 7.2152 | 1 |
| H23 | H33 | 7.4076 | 1 |
| H25 | H34 | 4.71 | 2 |
| H26 | H35 | 4.71 | 2 |
| H22 | H36 | 7.3829 | 1 |
| H21 | H37 | 7.1568 | 1 |
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/bmse000315/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/bmse000315/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/bmse000315/nmr/set01/spectra/1H_13C_HMBC.png)