1,4-D-xylobiose (C10H18O9)

1,4-D-xylobiose bmse000793 - Data bmse000823 - Data

View large 3D structure

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.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000793.mol

All files for

bmse000793

Time Domain Data:

bmse000793.zip

Sample 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

Spectrum for experiment #1: 1D 1H, 0.5 mM

Download time domain data: bmse000793_1.zip

2: 1D 1H, 2.0 mM
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #2: 1D 1H, 2.0 mM

Download time domain data: bmse000793_2.zip

3: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000793_3.zip

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

Download time domain data: bmse000793_4.zip

5: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000793_5.zip

6: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000793_6.zip

7: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Download time domain data: bmse000793_7.zip

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

Download time domain data: bmse000793_8.zip

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

Download time domain data: bmse000793_9.zip

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

Download time domain data: bmse000793_10.zip