Lacto-N-fucopentaitolI (C32H55NO25)

Lacto-N-fucopentaitolI bmse001328 - Data

View large 3D structure

BMRB entry bmse001328

Entry DOI: doi:10.13018/BMSE001328
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001328.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse001328.mol

All files for

bmse001328

Time Domain Data:

bmse001328.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
C118.00731
C224.86541
C362.75364
C463.0894
C563.69574
C663.86544
C769.21531
C8177.02111
C977.7854
C1070.76164
C1171.2024
C1271.33874
C1357.71661
C1471.83594
C1572.14084
C1672.94974
C1773.84284
C1874.09354
C1974.58954
C2076.17924
C2176.50524
C2277.04424
C2377.55074
C2480.79174
C2584.28334
C2679.41784
C2779.83014
C2898.46451
C29102.25894
C30102.9834
C31105.67174
C32105.98344
H591.22571
H601.22571
H611.22571
H622.04291
H632.04291
H642.04291
H653.73734
H663.78534
H673.83344
H683.92954
H693.73734
H703.73734
H713.73734
H723.73734
H734.2861
H743.27664
H753.49694
H763.5174
H773.5454
H783.80541
H793.5694
H803.64514
H813.69324
H823.71724
H833.75734
H843.81344
H853.83344
H863.86954
H873.93354
H884.13384
H893.64114
H903.72124
H913.5774
H923.98164
H934.64881
H944.63474
H955.17594
H964.41884
H974.61794

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

Atom IDValueAmbiguity Code
C116.49761
C223.25571
C360.3434
C460.5314
C560.59934
C660.79864
C766.0151
C8170.18841
C976.52174
C1067.10214
C1168.25634
C1268.71734
C1354.88541
C1469.64994
C1571.35854
C1671.4864
C1772.1224
C1874.04954
C1974.68694
C2074.98494
C2175.14994
C2275.64914
C2376.21114
C2481.33724
C2581.76694
C2680.29374
C2780.99064
C2896.65381
C29100.674
C3099.81994
C31102.5954
C32103.35434
H591.03161
H601.03161
H611.03161
H621.81551
H631.81551
H641.81551
H653.49294
H663.63384
H673.64974
H683.72124
H693.49294
H703.49294
H713.49294
H723.49294
H734.04431
H742.95354
H753.13844
H763.17254
H773.27034
H783.46111
H793.40424
H803.41064
H813.47234
H823.48934
H833.49354
H843.50424
H853.5514
H863.62544
H873.69984
H883.81894
H893.27244
H903.43834
H913.28484
H923.78064
H934.32451
H944.43144
H954.97394
H964.24734
H974.5764

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: bmse001328_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: bmse001328_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: bmse001328_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: bmse001328_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: bmse001328_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: bmse001328_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: bmse001328_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: bmse001328_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: bmse001328_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: bmse001328_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: bmse001328_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: bmse001328_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: bmse001328_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: bmse001328_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: bmse001328_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: bmse001328_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: bmse001328_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: bmse001328_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: bmse001328_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: bmse001328_20.zip