6'-Sialyllactose Sodium Salt (C23H39NO19)

6'-Sialyllactose Sodium Salt bmse001331 - Data

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 ID	Value	Ambiguity Code
C1	24.8011	1
C2	42.8185	1
C3	65.3387	1
C4	62.9511	1
C5	66.325	1
C6	177.6502	1
C7	75.2451	4
C8	76.4283	4
C9	77.3466	4
C10	71.0935	4
C11	54.5058	1
C12	71.2423	4
C13	72.6721	4
C14	73.5004	4
C15	73.7634	4
C16	74.3585	4
C17	74.5403	4
C18	82.3263	1
C19	75.0627	4
C20	98.3664	1
C21	105.9718	1
C22	176.2713	1
C23	103.0061	1
H44	2.0253	1
H45	2.0253	1
H46	2.0253	1
H47	1.7402	2
H48	2.7034	2
H49	3.6292	2
H50	3.8736	2
H51	3.791	2
H52	3.9366	2
H53	3.5932	2
H54	3.9725	2
H55	3.311	4
H56	3.5159	4
H57	3.5968	4
H58	3.6274	4
H59	3.8485	1
H60	3.6454	4
H61	3.6472	4
H62	3.7191	4
H63	3.8089	4
H64	3.8808	4
H65	3.9294	4
H66	3.6184	1
H67	3.9473	4
H68	4.6698	1
H69	4.4257	1

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

Atom ID	Value	Ambiguity Code
C1	22.5902	1
C2	41.7816	1
C3	60.586	4
C4	60.6711	4
C5	63.3806	1
C6	172.2706	1
C7	74.4129	4
C8	74.7442	4
C9	75.0068	4
C10	67.396	4
C11	53.0066	1
C12	68.2027	4
C13	69.0447	4
C14	71.3534	4
C15	72.0006	4
C16	72.7995	4
C17	72.9104	4
C18	81.3291	1
C19	73.7822	4
C20	96.6281	1
C21	103.8133	1
C22	171.0163	1
C23	100.4187	1
H44	1.8717	1
H45	1.8717	1
H46	1.8717	1
H47	1.3029	2
H48	2.6107	2
H49	3.5593	4
H50	3.6093	4
H51	3.623	4
H52	3.728	4
H53	3.3242	2
H54	3.5705	2
H55	2.9741	4
H56	3.1844	4
H57	3.2789	4
H58	3.2812	4
H59	3.3204	1
H60	3.2907	4
H61	3.3379	4
H62	3.482	4
H63	3.5293	4
H64	3.5671	4
H65	3.5742	4
H66	3.2482	1
H67	3.6828	4
H68	4.3153	1
H69	4.1777	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: 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

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

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

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

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

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

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

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

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

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

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

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

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

Download time domain data: bmse001331_10.zip

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

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

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

Download time domain data: bmse001331_12.zip

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

Download time domain data: bmse001331_13.zip

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

Download time domain data: bmse001331_14.zip

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

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

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

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

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

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

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

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

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

Download time domain data: bmse001331_20.zip