D-Cellobiose (C12H22O11)
BMRB entry bmse000138
Entry DOI: doi:10.13018/BMSE000138
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000138.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000138.molAll files for
bmse000138Time Domain Data:
bmse000138.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: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C10 | C1 | 81.4087 | 4 |
| C10 | C1 | 81.2689 | 4 |
| C10 | C1 | 78.7048 | 4 |
| C10 | C1 | 78.1909 | 4 |
| C10 | C1 | 77.5183 | 4 |
| C10 | C1 | 76.9937 | 4 |
| C10 | C1 | 76.6011 | 4 |
| C10 | C1 | 75.8799 | 4 |
| C10 | C1 | 74.0442 | 4 |
| C10 | C1 | 73.9341 | 4 |
| C10 | C1 | 72.8293 | 4 |
| C10 | C1 | 72.1706 | 4 |
| C10 | C1 | 72.1539 | 4 |
| C4 | C2 | 81.4087 | 4 |
| C4 | C2 | 81.2689 | 4 |
| C4 | C2 | 78.7048 | 4 |
| C4 | C2 | 78.1909 | 4 |
| C4 | C2 | 77.5183 | 4 |
| C4 | C2 | 76.9937 | 4 |
| C4 | C2 | 76.6011 | 4 |
| C4 | C2 | 75.8799 | 4 |
| C4 | C2 | 74.0442 | 4 |
| C4 | C2 | 73.9341 | 4 |
| C4 | C2 | 72.8293 | 4 |
| C4 | C2 | 72.1706 | 4 |
| C4 | C2 | 72.1539 | 4 |
| C7 | C4 | 81.4087 | 4 |
| C7 | C4 | 81.2689 | 4 |
| C7 | C4 | 78.7048 | 4 |
| C7 | C4 | 78.1909 | 4 |
| C7 | C4 | 77.5183 | 4 |
| C7 | C4 | 76.9937 | 4 |
| C7 | C4 | 76.6011 | 4 |
| C7 | C4 | 75.8799 | 4 |
| C7 | C4 | 74.0442 | 4 |
| C7 | C4 | 73.9341 | 4 |
| C7 | C4 | 72.8293 | 4 |
| C7 | C4 | 72.1706 | 4 |
| C7 | C4 | 72.1539 | 4 |
| C2 | C6 | 63.287 | 4 |
| C2 | C6 | 63.270 | 4 |
| C2 | C6 | 62.736 | 4 |
| C2 | C6 | 62.603 | 4 |
| C12 | C7 | 105.282 | 1 |
| C12 | C7 | 105.255 | 1 |
| C8 | C8 | 81.4087 | 4 |
| C8 | C8 | 81.2689 | 4 |
| C8 | C8 | 78.7048 | 4 |
| C8 | C8 | 78.1909 | 4 |
| C8 | C8 | 77.5183 | 4 |
| C8 | C8 | 76.9937 | 4 |
| C8 | C8 | 76.6011 | 4 |
| C8 | C8 | 75.8799 | 4 |
| C8 | C8 | 74.0442 | 4 |
| C8 | C8 | 73.9341 | 4 |
| C8 | C8 | 72.8293 | 4 |
| C8 | C8 | 72.1706 | 4 |
| C8 | C8 | 72.1539 | 4 |
| C11 | C10 | 98.466 | 1 |
| C11 | C10 | 94.534 | 1 |
| C9 | C13 | 81.4087 | 4 |
| C9 | C13 | 81.2689 | 4 |
| C9 | C13 | 78.7048 | 4 |
| C9 | C13 | 78.1909 | 4 |
| C9 | C13 | 77.5183 | 4 |
| C9 | C13 | 76.9937 | 4 |
| C9 | C13 | 76.6011 | 4 |
| C9 | C13 | 75.8799 | 4 |
| C9 | C13 | 74.0442 | 4 |
| C9 | C13 | 73.9341 | 4 |
| C9 | C13 | 72.8293 | 4 |
| C9 | C13 | 72.1706 | 4 |
| C9 | C13 | 72.1539 | 4 |
| C3 | C16 | 81.4087 | 4 |
| C3 | C16 | 81.2689 | 4 |
| C3 | C16 | 78.7048 | 4 |
| C3 | C16 | 78.1909 | 4 |
| C3 | C16 | 77.5183 | 4 |
| C3 | C16 | 76.9937 | 4 |
| C3 | C16 | 76.6011 | 4 |
| C3 | C16 | 75.8799 | 4 |
| C3 | C16 | 74.0442 | 4 |
| C3 | C16 | 73.9341 | 4 |
| C3 | C16 | 72.8293 | 4 |
| C3 | C16 | 72.1706 | 4 |
| C3 | C16 | 72.1539 | 4 |
| C6 | C17 | 81.4087 | 4 |
| C6 | C17 | 81.2689 | 4 |
| C6 | C17 | 78.7048 | 4 |
| C6 | C17 | 78.1909 | 4 |
| C6 | C17 | 77.5183 | 4 |
| C6 | C17 | 76.9937 | 4 |
| C6 | C17 | 76.6011 | 4 |
| C6 | C17 | 75.8799 | 4 |
| C6 | C17 | 74.0442 | 4 |
| C6 | C17 | 73.9341 | 4 |
| C6 | C17 | 72.8293 | 4 |
| C6 | C17 | 72.1706 | 4 |
| C6 | C17 | 72.1539 | 4 |
| C5 | C19 | 81.4087 | 4 |
| C5 | C19 | 81.2689 | 4 |
| C5 | C19 | 78.7048 | 4 |
| C5 | C19 | 78.1909 | 4 |
| C5 | C19 | 77.5183 | 4 |
| C5 | C19 | 76.9937 | 4 |
| C5 | C19 | 76.6011 | 4 |
| C5 | C19 | 75.8799 | 4 |
| C5 | C19 | 74.0442 | 4 |
| C5 | C19 | 73.9341 | 4 |
| C5 | C19 | 72.8293 | 4 |
| C5 | C19 | 72.1706 | 4 |
| C5 | C19 | 72.1539 | 4 |
| C1 | C20 | 63.287 | 4 |
| C1 | C20 | 63.270 | 4 |
| C1 | C20 | 62.736 | 4 |
| C1 | C20 | 62.603 | 4 |
| H35 | H24 | 3.867 | 4 |
| H35 | H24 | 3.733 | 4 |
| H35 | H24 | 3.611 | 4 |
| H35 | H24 | 3.487 | 4 |
| H35 | H24 | 3.412 | 4 |
| H35 | H24 | 3.294 | 4 |
| H29 | H25 | 3.867 | 4 |
| H29 | H25 | 3.733 | 4 |
| H29 | H25 | 3.611 | 4 |
| H29 | H25 | 3.487 | 4 |
| H29 | H25 | 3.412 | 4 |
| H29 | H25 | 3.294 | 4 |
| H32 | H26 | 3.867 | 4 |
| H32 | H26 | 3.733 | 4 |
| H32 | H26 | 3.611 | 4 |
| H32 | H26 | 3.487 | 4 |
| H32 | H26 | 3.412 | 4 |
| H32 | H26 | 3.294 | 4 |
| H26 | H27 | 3.867 | 4 |
| H26 | H27 | 3.733 | 4 |
| H26 | H27 | 3.611 | 4 |
| H26 | H27 | 3.487 | 4 |
| H26 | H27 | 3.412 | 4 |
| H26 | H27 | 3.294 | 4 |
| H27 | H28 | 3.867 | 4 |
| H27 | H28 | 3.733 | 4 |
| H27 | H28 | 3.611 | 4 |
| H27 | H28 | 3.487 | 4 |
| H27 | H28 | 3.412 | 4 |
| H27 | H28 | 3.294 | 4 |
| H37 | H29 | 4.505 | 1 |
| H33 | H30 | 3.867 | 4 |
| H33 | H30 | 3.733 | 4 |
| H33 | H30 | 3.611 | 4 |
| H33 | H30 | 3.487 | 4 |
| H33 | H30 | 3.412 | 4 |
| H33 | H30 | 3.294 | 4 |
| H36 | H32 | 5.220 | 1 |
| H36 | H32 | 4.657 | 1 |
| H34 | H34 | 3.867 | 4 |
| H34 | H34 | 3.733 | 4 |
| H34 | H34 | 3.611 | 4 |
| H34 | H34 | 3.487 | 4 |
| H34 | H34 | 3.412 | 4 |
| H34 | H34 | 3.294 | 4 |
| H28 | H37 | 3.867 | 4 |
| H28 | H37 | 3.733 | 4 |
| H28 | H37 | 3.611 | 4 |
| H28 | H37 | 3.487 | 4 |
| H28 | H37 | 3.412 | 4 |
| H28 | H37 | 3.294 | 4 |
| H31 | H38 | 3.867 | 4 |
| H31 | H38 | 3.733 | 4 |
| H31 | H38 | 3.611 | 4 |
| H31 | H38 | 3.487 | 4 |
| H31 | H38 | 3.412 | 4 |
| H31 | H38 | 3.294 | 4 |
| H30 | H40 | 3.867 | 4 |
| H30 | H40 | 3.733 | 4 |
| H30 | H40 | 3.611 | 4 |
| H30 | H40 | 3.487 | 4 |
| H30 | H40 | 3.412 | 4 |
| H30 | H40 | 3.294 | 4 |
| H24 | H41 | 3.867 | 4 |
| H24 | H41 | 3.733 | 4 |
| H24 | H41 | 3.611 | 4 |
| H24 | H41 | 3.487 | 4 |
| H24 | H41 | 3.412 | 4 |
| H24 | H41 | 3.294 | 4 |
| H25 | H42 | 3.867 | 4 |
| H25 | H42 | 3.733 | 4 |
| H25 | H42 | 3.611 | 4 |
| H25 | H42 | 3.487 | 4 |
| H25 | H42 | 3.412 | 4 |
| H25 | H42 | 3.294 | 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, 2.0 mM
Sample: 2.0mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
3: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #4: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000138/nmr/set01/spectra/HH_TOCSY/00.png)
5: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
7: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000138/nmr/set01/spectra/1H_13C_HSQC/00.png)
9: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #9: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000138/nmr/set01/spectra/1H_13C_HMBC/00.png)
10: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #10: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000138/nmr/set01/spectra/HH_COSY/00.png)
11: 2D [1H,13C]-HSQC SW small
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #11: 2D [1H,13C]-HSQC SW small](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000138/nmr/set01/spectra/1H_13C_HSQC_SW_small/00.jpg)