D-Trehalose (C12H22O11)
BMRB entry bmse000125
Entry DOI: doi:10.13018/BMSE000125
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000125.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000125.molAll files for
bmse000125Time Domain Data:
bmse000125.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 |
|---|---|---|---|
| C11 | C1 | 95.960 | 1 |
| C11 | C1 | 95.900 | 1 |
| C9 | C2 | 75.215 | 4 |
| C9 | C2 | 74.875 | 4 |
| C9 | C2 | 73.765 | 4 |
| C9 | C2 | 72.400 | 4 |
| C7 | C3 | 75.215 | 4 |
| C7 | C3 | 74.875 | 4 |
| C7 | C3 | 73.765 | 4 |
| C7 | C3 | 72.400 | 4 |
| C5 | C4 | 75.215 | 4 |
| C5 | C4 | 74.875 | 4 |
| C5 | C4 | 73.765 | 4 |
| C5 | C4 | 72.400 | 4 |
| C3 | C5 | 75.215 | 4 |
| C3 | C5 | 74.875 | 4 |
| C3 | C5 | 73.765 | 4 |
| C3 | C5 | 72.400 | 4 |
| C1 | C6 | 63.225 | 1 |
| C12 | C13 | 95.960 | 1 |
| C12 | C13 | 95.900 | 1 |
| C10 | C14 | 75.215 | 4 |
| C10 | C14 | 74.875 | 4 |
| C10 | C14 | 73.765 | 4 |
| C10 | C14 | 72.400 | 4 |
| C8 | C15 | 75.215 | 4 |
| C8 | C15 | 74.875 | 4 |
| C8 | C15 | 73.765 | 4 |
| C8 | C15 | 72.400 | 4 |
| C6 | C16 | 75.215 | 4 |
| C6 | C16 | 74.875 | 4 |
| C6 | C16 | 73.765 | 4 |
| C6 | C16 | 72.400 | 4 |
| C4 | C17 | 75.215 | 4 |
| C4 | C17 | 74.875 | 4 |
| C4 | C17 | 73.765 | 4 |
| C4 | C17 | 72.400 | 4 |
| C2 | C18 | 63.225 | 1 |
| H36 | H24 | 5.187 | 1 |
| H34 | H25 | 3.864 | 4 |
| H34 | H25 | 3.824 | 4 |
| H34 | H25 | 3.753 | 4 |
| H34 | H25 | 3.639 | 4 |
| H34 | H25 | 3.440 | 4 |
| H32 | H26 | 3.864 | 4 |
| H32 | H26 | 3.824 | 4 |
| H32 | H26 | 3.753 | 4 |
| H32 | H26 | 3.639 | 4 |
| H32 | H26 | 3.440 | 4 |
| H30 | H27 | 3.864 | 4 |
| H30 | H27 | 3.824 | 4 |
| H30 | H27 | 3.753 | 4 |
| H30 | H27 | 3.639 | 4 |
| H30 | H27 | 3.440 | 4 |
| H28 | H28 | 3.864 | 4 |
| H28 | H28 | 3.824 | 4 |
| H28 | H28 | 3.753 | 4 |
| H28 | H28 | 3.639 | 4 |
| H28 | H28 | 3.440 | 4 |
| H24 | H29 | 3.753 | 4 |
| H25 | H30 | 3.753 | 4 |
| H37 | H35 | 5.187 | 1 |
| H35 | H36 | 3.864 | 4 |
| H35 | H36 | 3.824 | 4 |
| H35 | H36 | 3.753 | 4 |
| H35 | H36 | 3.639 | 4 |
| H35 | H36 | 3.440 | 4 |
| H33 | H37 | 3.864 | 4 |
| H33 | H37 | 3.824 | 4 |
| H33 | H37 | 3.753 | 4 |
| H33 | H37 | 3.639 | 4 |
| H33 | H37 | 3.440 | 4 |
| H31 | H38 | 3.864 | 4 |
| H31 | H38 | 3.824 | 4 |
| H31 | H38 | 3.753 | 4 |
| H31 | H38 | 3.639 | 4 |
| H31 | H38 | 3.440 | 4 |
| H29 | H39 | 3.864 | 4 |
| H29 | H39 | 3.824 | 4 |
| H29 | H39 | 3.753 | 4 |
| H29 | H39 | 3.639 | 4 |
| H29 | H39 | 3.440 | 4 |
| H26 | H40 | 3.753 | 4 |
| H27 | H41 | 3.753 | 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/bmse000125/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/bmse000125/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/bmse000125/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/bmse000125/nmr/set01/spectra/HH_COSY/00.png)