2'-Fucosyllactose (C18H32O15)

View large 3D structure

BMRB entry bmse001326

Entry DOI: doi:10.13018/BMSE001326
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001326.str

NMR-STAR

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Structure file (mol/sdf):

bmse001326.mol

All files for

bmse001326

Time Domain Data:

bmse001326.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 ID	Value	Ambiguity Code
C1	18.0098	1
C2	98.6321	1
C3	62.7514	4
C4	63.8419	4
C5	69.671	1
C6	77.9576	4
C7	78.0488	4
C8	78.4906	4
C9	78.9793	4
C10	70.8682	4
C11	71.8634	4
C12	72.3225	4
C13	73.9938	4
C14	74.3958	4
C15	76.3139	4
C16	76.6425	4
C17	102.0568	1
C18	102.9436	1
H34	1.2155	1
H35	1.2155	1
H36	1.2155	1
H37	5.2191	1
H38	3.7325	4
H39	3.7786	4
H40	3.8017	4
H41	3.9362	4
H42	4.2278	1
H43	3.2987	4
H44	3.4771	4
H45	3.5832	4
H46	3.6555	4
H47	3.6909	4
H48	3.7195	4
H49	3.7818	4
H50	3.7885	4
H51	3.802	4
H52	3.8642	4
H53	3.8861	4
H54	5.3006	1
H55	4.5198	1

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

Atom ID	Value	Ambiguity Code
C1	16.4749	1
C2	92.0818	1
C3	59.6603	4
C4	60.1812	4
C5	66.415	1
C6	75.316	4
C7	77.1686	4
C8	77.8242	4
C9	78.1976	4
C10	68.1677	4
C11	68.7731	4
C12	69.6656	4
C13	70.9476	4
C14	71.6769	4
C15	72.3791	4
C16	73.7465	4
C17	100.445	1
C18	101.0591	1
H34	1.0353	1
H35	1.0353	1
H36	1.0353	1
H37	4.3087	1
H38	3.1603	4
H39	3.3952	4
H40	3.4371	4
H41	3.4435	4
H42	4.0067	1
H43	3.4736	4
H44	3.5336	4
H45	3.5352	4
H46	3.5368	4
H47	3.5433	4
H48	3.5497	4
H49	3.5634	4
H50	3.6398	4
H51	3.6462	4
H52	3.6466	4
H53	3.1603	4
H54	5.0085	1
H55	4.2987	1

NMR experiments

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

Download time domain data: bmse001326_1.zip

2: 2D 1H-1H TOCSY
Sample: 5mg 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: bmse001326_2.zip

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

Download time domain data: bmse001326_3.zip

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

Download time domain data: bmse001326_4.zip

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

Download time domain data: bmse001326_5.zip

6: 2D 1H-13C HSQC
Sample: 5mg 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: bmse001326_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: bmse001326_7.zip

8: 2D 1H-13C HMBC
Sample: 5mg 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: bmse001326_8.zip

9: 2D 1H-1H COSY
Sample: 5mg 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: bmse001326_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

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

Download time domain data: bmse001326_10.zip

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

Download time domain data: bmse001326_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: bmse001326_12.zip

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

Download time domain data: bmse001326_13.zip

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

Download time domain data: bmse001326_14.zip

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

Download time domain data: bmse001326_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: bmse001326_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: bmse001326_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: bmse001326_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: bmse001326_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: bmse001326_20.zip