3'-Sialyllactose Sodium Salt (C23H38NNaO19)

View large 3D structure

BMRB entry bmse001329

Entry DOI: doi:10.13018/BMSE001329
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001329.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse001329.mol

All files for

bmse001329

Time Domain Data:

bmse001329.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
C124.78281
C242.33971
C398.50771
C462.76244
C563.77044
C665.27314
C7177.74051
C877.90114
C978.1894
C1070.19254
C1170.79584
C1271.09244
C1354.40031
C1472.10414
C1573.86284
C1674.51494
C1775.59284
C1880.95781
C1976.51844
C2077.53564
C21105.33681
C22176.66571
C23102.52171
H442.02441
H452.02441
H462.02441
H471.79642
H482.74852
H494.65561
H503.62434
H513.72844
H523.80514
H533.85264
H543.86184
H553.94584
H563.27544
H573.56034
H583.56764
H593.62064
H603.62984
H613.83251
H623.67734
H633.69554
H643.81244
H653.88374
H663.94034
H674.10654
H683.27544
H694.52451

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

Atom IDValueAmbiguity Code
C122.54561
C242.02711
C396.64831
C460.37844
C560.46264
C663.27824
C7172.38881
C874.90434
C975.93874
C1066.67984
C1167.26134
C1268.58544
C1352.9671
C1469.88594
C1571.26554
C1672.09344
C1773.27824
C1881.19021
C1974.47834
C2074.76824
C21104.10811
C22170.42531
C2399.67571
H441.88981
H451.88981
H461.88981
H471.36592
H482.73672
H494.30781
H503.3224
H513.46884
H523.56194
H533.56244
H543.64344
H553.73074
H562.94554
H573.15384
H583.19924
H593.29534
H603.2984
H613.35821
H623.35944
H633.54374
H643.57844
H653.66924
H663.26331
H673.68254
H683.93624
H694.16181

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: bmse001329_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: bmse001329_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: bmse001329_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: bmse001329_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: bmse001329_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: bmse001329_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: bmse001329_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: bmse001329_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: bmse001329_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: bmse001329_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: bmse001329_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: bmse001329_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: bmse001329_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: bmse001329_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: bmse001329_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: bmse001329_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: bmse001329_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: bmse001329_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: bmse001329_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: bmse001329_20.zip