1,4-D-xylobiose (C10H18O9)
BMRB entry bmse000793
Entry DOI: doi:10.13018/BMSE000793
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Melanie E. Ulrch
NMR-STAR file:
bmse000793.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000793.molAll files for
bmse000793Time Domain Data:
bmse000793.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 |
|---|---|---|---|
| C4 | C10 | 79.296 | 4 |
| C4 | C10 | 79.124 | 4 |
| C4 | C10 | 78.316 | 4 |
| C4 | C10 | 78.294 | 4 |
| C4 | C10 | 76.711 | 4 |
| C4 | C10 | 76.616 | 4 |
| C4 | C10 | 75.487 | 4 |
| C4 | C10 | 74.092 | 4 |
| C4 | C10 | 73.660 | 4 |
| C4 | C10 | 71.911 | 4 |
| C6 | C11 | 79.296 | 4 |
| C6 | C11 | 79.124 | 4 |
| C6 | C11 | 78.316 | 4 |
| C6 | C11 | 78.294 | 4 |
| C6 | C11 | 76.711 | 4 |
| C6 | C11 | 76.616 | 4 |
| C6 | C11 | 75.487 | 4 |
| C6 | C11 | 74.092 | 4 |
| C6 | C11 | 73.660 | 4 |
| C6 | C11 | 71.911 | 4 |
| C10 | C12 | 104.565 | 4 |
| C10 | C12 | 99.223 | 4 |
| C10 | C12 | 94.742 | 4 |
| C8 | C13 | 79.296 | 4 |
| C8 | C13 | 79.124 | 4 |
| C8 | C13 | 78.316 | 4 |
| C8 | C13 | 78.294 | 4 |
| C8 | C13 | 76.711 | 4 |
| C8 | C13 | 76.616 | 4 |
| C8 | C13 | 75.487 | 4 |
| C8 | C13 | 74.092 | 4 |
| C8 | C13 | 73.660 | 4 |
| C8 | C13 | 71.911 | 4 |
| C5 | C14 | 79.296 | 4 |
| C5 | C14 | 79.124 | 4 |
| C5 | C14 | 78.316 | 4 |
| C5 | C14 | 78.294 | 4 |
| C5 | C14 | 76.711 | 4 |
| C5 | C14 | 76.616 | 4 |
| C5 | C14 | 75.487 | 4 |
| C5 | C14 | 74.092 | 4 |
| C5 | C14 | 73.660 | 4 |
| C5 | C14 | 71.911 | 4 |
| C7 | C15 | 79.296 | 4 |
| C7 | C15 | 79.124 | 4 |
| C7 | C15 | 78.316 | 4 |
| C7 | C15 | 78.294 | 4 |
| C7 | C15 | 76.711 | 4 |
| C7 | C15 | 76.616 | 4 |
| C7 | C15 | 75.487 | 4 |
| C7 | C15 | 74.092 | 4 |
| C7 | C15 | 73.660 | 4 |
| C7 | C15 | 71.911 | 4 |
| C3 | C16 | 79.296 | 4 |
| C3 | C16 | 79.124 | 4 |
| C3 | C16 | 78.316 | 4 |
| C3 | C16 | 78.294 | 4 |
| C3 | C16 | 76.711 | 4 |
| C3 | C16 | 76.616 | 4 |
| C3 | C16 | 75.487 | 4 |
| C3 | C16 | 74.092 | 4 |
| C3 | C16 | 73.660 | 4 |
| C3 | C16 | 71.911 | 4 |
| C2 | C17 | 67.938 | 4 |
| C2 | C17 | 65.720 | 4 |
| C2 | C17 | 61.551 | 4 |
| C9 | C18 | 104.565 | 4 |
| C9 | C18 | 99.223 | 4 |
| C9 | C18 | 94.742 | 4 |
| C1 | C19 | 67.938 | 4 |
| C1 | C19 | 65.720 | 4 |
| C1 | C19 | 61.551 | 4 |
| H25 | H20 | 3.779 | 4 |
| H25 | H20 | 3.622 | 4 |
| H25 | H20 | 3.542 | 4 |
| H25 | H20 | 3.337 | 4 |
| H27 | H21 | 3.779 | 4 |
| H27 | H21 | 3.622 | 4 |
| H27 | H21 | 3.542 | 4 |
| H27 | H21 | 3.337 | 4 |
| H31 | H22 | 5.183 | 4 |
| H31 | H22 | 4.582 | 4 |
| H31 | H22 | 4.452 | 4 |
| H29 | H23 | 3.779 | 4 |
| H29 | H23 | 3.622 | 4 |
| H29 | H23 | 3.542 | 4 |
| H29 | H23 | 3.337 | 4 |
| H26 | H24 | 3.779 | 4 |
| H26 | H24 | 3.622 | 4 |
| H26 | H24 | 3.542 | 4 |
| H26 | H24 | 3.337 | 4 |
| H28 | H25 | 3.779 | 4 |
| H28 | H25 | 3.622 | 4 |
| H28 | H25 | 3.542 | 4 |
| H28 | H25 | 3.337 | 4 |
| H24 | H26 | 3.779 | 4 |
| H24 | H26 | 3.622 | 4 |
| H24 | H26 | 3.542 | 4 |
| H24 | H26 | 3.337 | 4 |
| H22 | H27 | 4.051 | 4 |
| H22 | H27 | 3.966 | 4 |
| H22 | H27 | 3.779 | 4 |
| H22 | H27 | 3.542 | 4 |
| H22 | H27 | 3.337 | 4 |
| H23 | H28 | 4.051 | 4 |
| H23 | H28 | 3.966 | 4 |
| H23 | H28 | 3.779 | 4 |
| H23 | H28 | 3.542 | 4 |
| H23 | H28 | 3.337 | 4 |
| H30 | H29 | 5.183 | 4 |
| H30 | H29 | 4.582 | 4 |
| H30 | H29 | 4.452 | 4 |
| H20 | H30 | 4.051 | 4 |
| H20 | H30 | 3.966 | 4 |
| H20 | H30 | 3.779 | 4 |
| H20 | H30 | 3.542 | 4 |
| H20 | H30 | 3.337 | 4 |
| H21 | H31 | 4.051 | 4 |
| H21 | H31 | 3.966 | 4 |
| H21 | H31 | 3.779 | 4 |
| H21 | H31 | 3.542 | 4 |
| H21 | H31 | 3.337 | 4 |
NMR experiments
1: 1D 1H, 0.5 mM
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 1D 1H, 2.0 mM
Sample: 100mM 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
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
9: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
10: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
