3-Fucosyllactose (C18H32O15)

View large 3D structure

BMRB entry bmse001330

Entry DOI: doi:10.13018/BMSE001330
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001330.str

NMR-STAR

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Structure file (mol/sdf):

bmse001330.mol

All files for

bmse001330

Time Domain Data:

bmse001330.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

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

Atom IDValueAmbiguity Code
C117.98691
C262.49554
C364.23944
C469.2451
C575.13414
C675.4124
C777.69384
C878.25544
C979.73214
C1070.78954
C1171.05654
C1271.95344
C1373.88734
C1474.69694
C1574.71014
C1698.55991
C17101.11231
C18104.52681
H341.19031
H351.19031
H361.19031
H373.73744
H383.96774
H393.73744
H403.73744
H414.84061
H423.46964
H433.48414
H443.59144
H453.65494
H463.76084
H473.77544
H483.79394
H493.79794
H503.86674
H513.90254
H523.96074
H534.66211
H545.44291
H554.4411

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

Atom IDValueAmbiguity Code
C116.60021
C259.44854
C359.82064
C465.4951
C573.44854
C674.71774
C775.61614
C876.09834
C979.02834
C1067.42234
C1168.82154
C1269.5474
C1370.95074
C1471.85414
C1573.38044
C1696.48591
C1799.36311
C18102.30621
H340.9861
H350.9861
H360.9861
H373.40574
H383.52414
H393.64854
H403.74924
H414.6081
H423.1484
H433.20424
H443.21234
H453.21494
H463.2474
H473.4214
H483.44244
H493.46514
H503.55884
H513.62974
H523.63244
H534.33641
H545.12381
H554.26321

NMR experiments

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

Array spectrum for 1
Download time domain data: bmse001330_1.zip

2: 2D 1H-1H TOCSY
Sample: 5mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Array spectrum for 2
Download time domain data: bmse001330_2.zip

3: 1D 13C
Sample: 5mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Array spectrum for 3
Download time domain data: bmse001330_3.zip

4: 1D DEPT90
Sample: 5mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Array spectrum for 4
Download time domain data: bmse001330_4.zip

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

Array spectrum for 5
Download time domain data: bmse001330_5.zip

6: 2D 1H-13C HSQC
Sample: 5mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Array spectrum for 6
Download time domain data: bmse001330_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 5mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001330_7.zip

8: 2D 1H-13C HMBC
Sample: 5mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Array spectrum for 8
Download time domain data: bmse001330_8.zip

9: 2D 1H-1H COSY
Sample: 5mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Array spectrum for 9
Download time domain data: bmse001330_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 5mg in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker Avance III - 500MHz

Array spectrum for 10
Download time domain data: bmse001330_10.zip

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

Array spectrum for 11
Download time domain data: bmse001330_11.zip

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

Array spectrum for 12
Download time domain data: bmse001330_12.zip

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

Array spectrum for 13
Download time domain data: bmse001330_13.zip

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

Array spectrum for 14
Download time domain data: bmse001330_14.zip

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

Array spectrum for 15
Download time domain data: bmse001330_15.zip

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

Array spectrum for 16
Download time domain data: bmse001330_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: bmse001330_17.zip

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

Array spectrum for 18
Download time domain data: bmse001330_18.zip

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

Array spectrum for 19
Download time domain data: bmse001330_19.zip

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

Array spectrum for 20
Download time domain data: bmse001330_20.zip