D-Sorbitol (C6H14O6)
BMRB entry bmse000115
Entry DOI: doi:10.13018/BMSE000115
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000115.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000115.molAll files for
bmse000115Time Domain Data:
bmse000115.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: multiple; see NMR-STAR file
Conditions: temperature: 298K, pH: 7.4
Spectrometer: multiple; see NMR-STAR file
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C2 | C1 | 65.543 | 4 |
| C2 | C1 | 65.139 | 4 |
| C4 | C2 | 75.679 | 4 |
| C4 | C2 | 73.8 | 4 |
| C4 | C2 | 73.675 | 4 |
| C4 | C2 | 72.374 | 4 |
| C6 | C3 | 75.679 | 4 |
| C6 | C3 | 73.8 | 4 |
| C6 | C3 | 73.675 | 4 |
| C6 | C3 | 72.374 | 4 |
| C5 | C4 | 75.679 | 4 |
| C5 | C4 | 73.8 | 4 |
| C5 | C4 | 73.675 | 4 |
| C5 | C4 | 72.374 | 4 |
| C3 | C5 | 75.679 | 4 |
| C3 | C5 | 73.8 | 4 |
| C3 | C5 | 73.675 | 4 |
| C3 | C5 | 72.374 | 4 |
| C1 | C6 | 65.543 | 4 |
| C1 | C6 | 65.139 | 4 |
| H15 | H13 | 3.825 | 4 |
| H15 | H13 | 3.754 | 4 |
| H15 | H13 | 3.625 | 4 |
| H16 | H14 | 3.825 | 4 |
| H16 | H14 | 3.754 | 4 |
| H16 | H14 | 3.625 | 4 |
| H18 | H15 | 3.825 | 4 |
| H18 | H15 | 3.754 | 4 |
| H18 | H15 | 3.625 | 4 |
| H20 | H16 | 3.825 | 4 |
| H20 | H16 | 3.754 | 4 |
| H20 | H16 | 3.625 | 4 |
| H19 | H17 | 3.825 | 4 |
| H19 | H17 | 3.754 | 4 |
| H19 | H17 | 3.625 | 4 |
| H17 | H18 | 3.825 | 4 |
| H17 | H18 | 3.754 | 4 |
| H17 | H18 | 3.625 | 4 |
| H13 | H19 | 3.825 | 4 |
| H13 | H19 | 3.754 | 4 |
| H13 | H19 | 3.625 | 4 |
| H14 | H20 | 3.825 | 4 |
| H14 | H20 | 3.754 | 4 |
| H14 | H20 | 3.625 | 4 |
NMR experiments
1: 1D 1H, 0.5 mM
Sample: 0.5mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
3: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #3: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000115/nmr/set01/spectra/HH_TOCSY/00.png)
4: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000115/nmr/set01/spectra/1H_13C_HSQC/00.png)
8: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000115/nmr/set01/spectra/1H_13C_HMBC/00.png)
9: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #9: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000115/nmr/set01/spectra/HH_COSY/00.png)
10: 2D [1H,13C]-HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz