6'-Sialyllactose Sodium Salt (C23H39NO19)

View large 3D structure

BMRB entry bmse001331

Entry DOI: doi:10.13018/BMSE001331
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001331.str

NMR-STAR

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Structure file (mol/sdf):

bmse001331.mol

All files for

bmse001331

Time Domain Data:

bmse001331.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
C124.80111
C242.81851
C365.33871
C462.95111
C566.3251
C6177.65021
C775.24514
C876.42834
C977.34664
C1071.09354
C1154.50581
C1271.24234
C1372.67214
C1473.50044
C1573.76344
C1674.35854
C1774.54034
C1882.32631
C1975.06274
C2098.36641
C21105.97181
C22176.27131
C23103.00611
H442.02531
H452.02531
H462.02531
H471.74022
H482.70342
H493.62922
H503.87362
H513.7912
H523.93662
H533.59322
H543.97252
H553.3114
H563.51594
H573.59684
H583.62744
H593.84851
H603.64544
H613.64724
H623.71914
H633.80894
H643.88084
H653.92944
H663.61841
H673.94734
H684.66981
H694.42571

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

Atom IDValueAmbiguity Code
C122.59021
C241.78161
C360.5864
C460.67114
C563.38061
C6172.27061
C774.41294
C874.74424
C975.00684
C1067.3964
C1153.00661
C1268.20274
C1369.04474
C1471.35344
C1572.00064
C1672.79954
C1772.91044
C1881.32911
C1973.78224
C2096.62811
C21103.81331
C22171.01631
C23100.41871
H441.87171
H451.87171
H461.87171
H471.30292
H482.61072
H493.55934
H503.60934
H513.6234
H523.7284
H533.32422
H543.57052
H552.97414
H563.18444
H573.27894
H583.28124
H593.32041
H603.29074
H613.33794
H623.4824
H633.52934
H643.56714
H653.57424
H663.24821
H673.68284
H684.31531
H694.17771

NMR experiments

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

Array spectrum for 1
Download time domain data: bmse001331_1.zip

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

Array spectrum for 2
Download time domain data: bmse001331_2.zip

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

Array spectrum for 3
Download time domain data: bmse001331_3.zip

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

Array spectrum for 4
Download time domain data: bmse001331_4.zip

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

Array spectrum for 5
Download time domain data: bmse001331_5.zip

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

Array spectrum for 6
Download time domain data: bmse001331_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: bmse001331_7.zip

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

Array spectrum for 8
Download time domain data: bmse001331_8.zip

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

Array spectrum for 9
Download time domain data: bmse001331_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

Array spectrum for 10
Download time domain data: bmse001331_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: bmse001331_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: bmse001331_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: bmse001331_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: bmse001331_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: bmse001331_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: bmse001331_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: bmse001331_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: bmse001331_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: bmse001331_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: bmse001331_20.zip