Lactose (C12H22O11)
BMRB entry bmse000065
Entry DOI: doi:10.13018/BMSE000065
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000065.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000065.molAll files for
bmse000065Time Domain Data:
bmse000065.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 |
|---|---|---|---|
| C12 | C1 | 105.639 | 1 |
| C12 | C1 | 105.624 | 1 |
| C9 | C2 | 81.112 | 4 |
| C9 | C2 | 80.978 | 4 |
| C9 | C2 | 78.091 | 4 |
| C9 | C2 | 77.534 | 4 |
| C9 | C2 | 77.088 | 4 |
| C9 | C2 | 76.532 | 4 |
| C9 | C2 | 75.231 | 4 |
| C9 | C2 | 74.143 | 4 |
| C9 | C2 | 73.870 | 4 |
| C9 | C2 | 73.691 | 4 |
| C9 | C2 | 72.838 | 4 |
| C9 | C2 | 71.278 | 4 |
| C6 | C3 | 81.112 | 4 |
| C6 | C3 | 80.978 | 4 |
| C6 | C3 | 78.091 | 4 |
| C6 | C3 | 77.534 | 4 |
| C6 | C3 | 77.088 | 4 |
| C6 | C3 | 76.532 | 4 |
| C6 | C3 | 75.231 | 4 |
| C6 | C3 | 74.143 | 4 |
| C6 | C3 | 73.870 | 4 |
| C6 | C3 | 73.691 | 4 |
| C6 | C3 | 72.838 | 4 |
| C6 | C3 | 71.278 | 4 |
| C5 | C4 | 81.112 | 4 |
| C5 | C4 | 80.978 | 4 |
| C5 | C4 | 78.091 | 4 |
| C5 | C4 | 77.534 | 4 |
| C5 | C4 | 77.088 | 4 |
| C5 | C4 | 76.532 | 4 |
| C5 | C4 | 75.231 | 4 |
| C5 | C4 | 74.143 | 4 |
| C5 | C4 | 73.870 | 4 |
| C5 | C4 | 73.691 | 4 |
| C5 | C4 | 72.838 | 4 |
| C5 | C4 | 71.278 | 4 |
| C3 | C5 | 81.112 | 4 |
| C3 | C5 | 80.978 | 4 |
| C3 | C5 | 78.091 | 4 |
| C3 | C5 | 77.534 | 4 |
| C3 | C5 | 77.088 | 4 |
| C3 | C5 | 76.532 | 4 |
| C3 | C5 | 75.231 | 4 |
| C3 | C5 | 74.143 | 4 |
| C3 | C5 | 73.870 | 4 |
| C3 | C5 | 73.691 | 4 |
| C3 | C5 | 72.838 | 4 |
| C3 | C5 | 71.278 | 4 |
| C1 | C6 | 62.791 | 4 |
| C1 | C6 | 62.656 | 4 |
| C1 | C6 | 63.781 | 4 |
| C11 | C13 | 98.483 | 1 |
| C11 | C13 | 94.549 | 1 |
| C8 | C14 | 81.112 | 4 |
| C8 | C14 | 80.978 | 4 |
| C8 | C14 | 78.091 | 4 |
| C8 | C14 | 77.534 | 4 |
| C8 | C14 | 77.088 | 4 |
| C8 | C14 | 76.532 | 4 |
| C8 | C14 | 75.231 | 4 |
| C8 | C14 | 74.143 | 4 |
| C8 | C14 | 73.870 | 4 |
| C8 | C14 | 73.691 | 4 |
| C8 | C14 | 72.838 | 4 |
| C8 | C14 | 71.278 | 4 |
| C7 | C15 | 81.112 | 4 |
| C7 | C15 | 80.978 | 4 |
| C7 | C15 | 78.091 | 4 |
| C7 | C15 | 77.534 | 4 |
| C7 | C15 | 77.088 | 4 |
| C7 | C15 | 76.532 | 4 |
| C7 | C15 | 75.231 | 4 |
| C7 | C15 | 74.143 | 4 |
| C7 | C15 | 73.870 | 4 |
| C7 | C15 | 73.691 | 4 |
| C7 | C15 | 72.838 | 4 |
| C7 | C15 | 71.278 | 4 |
| C10 | C16 | 81.112 | 4 |
| C10 | C16 | 80.978 | 4 |
| C10 | C16 | 78.091 | 4 |
| C10 | C16 | 77.534 | 4 |
| C10 | C16 | 77.088 | 4 |
| C10 | C16 | 76.532 | 4 |
| C10 | C16 | 75.231 | 4 |
| C10 | C16 | 74.143 | 4 |
| C10 | C16 | 73.870 | 4 |
| C10 | C16 | 73.691 | 4 |
| C10 | C16 | 72.838 | 4 |
| C10 | C16 | 71.278 | 4 |
| C4 | C17 | 81.112 | 4 |
| C4 | C17 | 80.978 | 4 |
| C4 | C17 | 78.091 | 4 |
| C4 | C17 | 77.534 | 4 |
| C4 | C17 | 77.088 | 4 |
| C4 | C17 | 76.532 | 4 |
| C4 | C17 | 75.231 | 4 |
| C4 | C17 | 74.143 | 4 |
| C4 | C17 | 73.870 | 4 |
| C4 | C17 | 73.691 | 4 |
| C4 | C17 | 72.838 | 4 |
| C4 | C17 | 71.278 | 4 |
| C2 | C18 | 62.791 | 4 |
| C2 | C18 | 62.656 | 4 |
| C2 | C18 | 63.781 | 4 |
| H37 | H24 | 4.447 | 1 |
| H34 | H25 | 3.941 | 4 |
| H34 | H25 | 3.808 | 4 |
| H34 | H25 | 3.663 | 4 |
| H34 | H25 | 3.564 | 4 |
| H31 | H26 | 3.941 | 4 |
| H31 | H26 | 3.808 | 4 |
| H31 | H26 | 3.663 | 4 |
| H31 | H26 | 3.564 | 4 |
| H30 | H27 | 3.941 | 4 |
| H30 | H27 | 3.808 | 4 |
| H30 | H27 | 3.663 | 4 |
| H30 | H27 | 3.564 | 4 |
| H28 | H28 | 3.941 | 4 |
| H28 | H28 | 3.808 | 4 |
| H28 | H28 | 3.663 | 4 |
| H28 | H28 | 3.564 | 4 |
| H24 | H29 | 3.941 | 4 |
| H24 | H29 | 3.808 | 4 |
| H24 | H29 | 3.663 | 4 |
| H24 | H29 | 3.564 | 4 |
| H25 | H30 | 3.941 | 4 |
| H25 | H30 | 3.808 | 4 |
| H25 | H30 | 3.663 | 4 |
| H25 | H30 | 3.564 | 4 |
| H36 | H35 | 5.221 | 1 |
| H36 | H35 | 4.663 | 1 |
| H33 | H36 | 3.941 | 4 |
| H33 | H36 | 3.808 | 4 |
| H33 | H36 | 3.663 | 4 |
| H33 | H36 | 3.564 | 4 |
| H32 | H37 | 3.941 | 4 |
| H32 | H37 | 3.808 | 4 |
| H32 | H37 | 3.663 | 4 |
| H32 | H37 | 3.564 | 4 |
| H35 | H38 | 3.941 | 4 |
| H35 | H38 | 3.808 | 4 |
| H35 | H38 | 3.663 | 4 |
| H35 | H38 | 3.564 | 4 |
| H29 | H39 | 3.941 | 4 |
| H29 | H39 | 3.808 | 4 |
| H29 | H39 | 3.663 | 4 |
| H29 | H39 | 3.564 | 4 |
| H26 | H40 | 3.941 | 4 |
| H26 | H40 | 3.808 | 4 |
| H26 | H40 | 3.663 | 4 |
| H26 | H40 | 3.564 | 4 |
| H27 | H41 | 3.941 | 4 |
| H27 | H41 | 3.808 | 4 |
| H27 | H41 | 3.663 | 4 |
| H27 | H41 | 3.564 | 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/bmse000065/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/bmse000065/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/bmse000065/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/bmse000065/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/bmse000065/nmr/set04/spectra/1H_13C_HSQC_SW_small/00.jpg)