3'-Sialyllactose Sodium Salt (C23H38NNaO19)

3'-Sialyllactose Sodium Salt bmse001329 - Data

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

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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 ID	Value	Ambiguity Code
C1	24.7828	1
C2	42.3397	1
C3	98.5077	1
C4	62.7624	4
C5	63.7704	4
C6	65.2731	4
C7	177.7405	1
C8	77.9011	4
C9	78.189	4
C10	70.1925	4
C11	70.7958	4
C12	71.0924	4
C13	54.4003	1
C14	72.1041	4
C15	73.8628	4
C16	74.5149	4
C17	75.5928	4
C18	80.9578	1
C19	76.5184	4
C20	77.5356	4
C21	105.3368	1
C22	176.6657	1
C23	102.5217	1
H44	2.0244	1
H45	2.0244	1
H46	2.0244	1
H47	1.7964	2
H48	2.7485	2
H49	4.6556	1
H50	3.6243	4
H51	3.7284	4
H52	3.8051	4
H53	3.8526	4
H54	3.8618	4
H55	3.9458	4
H56	3.2754	4
H57	3.5603	4
H58	3.5676	4
H59	3.6206	4
H60	3.6298	4
H61	3.8325	1
H62	3.6773	4
H63	3.6955	4
H64	3.8124	4
H65	3.8837	4
H66	3.9403	4
H67	4.1065	4
H68	3.2754	4
H69	4.5245	1

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

Atom ID	Value	Ambiguity Code
C1	22.5456	1
C2	42.0271	1
C3	96.6483	1
C4	60.3784	4
C5	60.4626	4
C6	63.2782	4
C7	172.3888	1
C8	74.9043	4
C9	75.9387	4
C10	66.6798	4
C11	67.2613	4
C12	68.5854	4
C13	52.967	1
C14	69.8859	4
C15	71.2655	4
C16	72.0934	4
C17	73.2782	4
C18	81.1902	1
C19	74.4783	4
C20	74.7682	4
C21	104.1081	1
C22	170.4253	1
C23	99.6757	1
H44	1.8898	1
H45	1.8898	1
H46	1.8898	1
H47	1.3659	2
H48	2.7367	2
H49	4.3078	1
H50	3.322	4
H51	3.4688	4
H52	3.5619	4
H53	3.5624	4
H54	3.6434	4
H55	3.7307	4
H56	2.9455	4
H57	3.1538	4
H58	3.1992	4
H59	3.2953	4
H60	3.298	4
H61	3.3582	1
H62	3.3594	4
H63	3.5437	4
H64	3.5784	4
H65	3.6692	4
H66	3.2633	1
H67	3.6825	4
H68	3.9362	4
H69	4.1618	1

NMR experiments

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

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

Spectrum for experiment #2: 2D 1H-1H TOCSY

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

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

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

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

Spectrum for experiment #6: 2D 1H-13C HSQC

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

Spectrum for experiment #8: 2D 1H-13C HMBC

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

Spectrum for experiment #9: 2D 1H-1H COSY

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

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA

Download time domain data: bmse001329_10.zip

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

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

Spectrum for experiment #12: 2D 1H-1H TOCSY

Download time domain data: bmse001329_12.zip

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

Download time domain data: bmse001329_13.zip

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

Download time domain data: bmse001329_14.zip

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

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

Spectrum for experiment #16: 2D 1H-13C HSQC

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

Spectrum for experiment #18: 2D 1H-13C HMBC

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

Spectrum for experiment #19: 2D 1H-1H COSY

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

Spectrum for experiment #20: 2D 1H-13C HSQC-TOCSY-ADIA

Download time domain data: bmse001329_20.zip