Lacto-N-tetraose (C26H45NO21)

Lacto-N-tetraose bmse001327 - Data

View large 3D structure

BMRB entry bmse001327

Entry DOI: doi:10.13018/BMSE001327
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001327.str

NMR-STAR

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Structure file (mol/sdf):

bmse001327.mol

All files for

bmse001327

Time Domain Data:

bmse001327.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 10mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C124.95881
C263.18334
C363.69854
C463.75264
C562.76621
C6177.7511
C777.07314
C877.63024
C977.9094
C1071.15564
C1157.42861
C1271.24194
C1372.76524
C1472.85034
C1573.40334
C1674.12564
C1775.17024
C1876.50114
C1971.05191
C2080.93764
C2184.71121
C2281.04724
C2398.47321
C24105.33954
C25105.64284
C26106.22754
H492.02411
H502.02411
H512.02411
H523.71184
H533.71184
H543.74584
H553.74584
H563.78234
H573.78234
H583.94271
H593.94271
H603.28154
H613.47844
H623.56354
H633.5834
H643.89651
H653.58544
H663.63164
H673.63644
H683.70454
H693.90634
H703.28154
H713.28154
H724.14691
H733.63891
H743.81151
H753.63891
H764.65391
H774.43734
H784.724
H794.43734

Set 2
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C123.25851
C260.40534
C360.53724
C460.62854
C560.77144
C6170.74861
C775.28954
C875.78294
C976.2754
C1067.36714
C1154.79181
C1268.25354
C1368.6364
C1469.58394
C1570.62094
C1672.134
C1772.75834
C1874.50054
C1974.98994
C2081.02194
C2181.36374
C2281.87724
C2396.65251
C24101.67474
C25103.52974
C26103.9924
H491.80661
H501.80661
H511.80661
H523.48974
H533.64224
H543.65474
H553.73414
H563.48974
H573.48974
H583.48974
H593.48974
H602.95544
H613.16194
H623.20644
H633.26694
H643.41871
H653.30794
H663.31144
H673.44674
H683.47524
H693.54474
H703.58744
H713.70314
H723.84384
H733.27544
H743.4594
H753.58654
H764.3221
H774.11294
H784.23844
H794.77464

NMR experiments

1: 1D 1H
Sample: 10mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001327_1.zip

2: 2D 1H-1H TOCSY
Sample: 10mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001327_2.zip

3: 1D 13C
Sample: 10mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001327_3.zip

4: 1D DEPT90
Sample: 10mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001327_4.zip

5: 1D DEPT135
Sample: 10mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001327_5.zip

6: 2D 1H-13C HSQC
Sample: 10mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001327_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 10mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001327_7.zip

8: 2D 1H-13C HMBC
Sample: 10mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001327_8.zip

9: 2D 1H-1H COSY
Sample: 10mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001327_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 10mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001327_10.zip

11: 1D 1H
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #11: 1D 1H
Download time domain data: bmse001327_11.zip

12: 2D 1H-1H TOCSY
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #12: 2D 1H-1H TOCSY
Download time domain data: bmse001327_12.zip

13: 1D 13C
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #13: 1D 13C
Download time domain data: bmse001327_13.zip

14: 1D DEPT90
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #14: 1D DEPT90
Download time domain data: bmse001327_14.zip

15: 1D DEPT135
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #15: 1D DEPT135
Download time domain data: bmse001327_15.zip

16: 2D 1H-13C HSQC
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #16: 2D 1H-13C HSQC
Download time domain data: bmse001327_16.zip

17: 2D 1H-13C HSQC SW small
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001327_17.zip

18: 2D 1H-13C HMBC
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #18: 2D 1H-13C HMBC
Download time domain data: bmse001327_18.zip

19: 2D 1H-1H COSY
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #19: 2D 1H-1H COSY
Download time domain data: bmse001327_19.zip

20: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #20: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001327_20.zip