3-Fucosyllactose (C18H32O15)

View large 3D structure

BMRB entry bmse001330

Entry DOI: doi:10.13018/BMSE001330
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001330.str

NMR-STAR

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Structure file (mol/sdf):

bmse001330.mol

All files for

bmse001330

Time Domain Data:

bmse001330.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	17.9869	1
C2	62.4955	4
C3	64.2394	4
C4	69.245	1
C5	75.1341	4
C6	75.412	4
C7	77.6938	4
C8	78.2554	4
C9	79.7321	4
C10	70.7895	4
C11	71.0565	4
C12	71.9534	4
C13	73.8873	4
C14	74.6969	4
C15	74.7101	4
C16	98.5599	1
C17	101.1123	1
C18	104.5268	1
H34	1.1903	1
H35	1.1903	1
H36	1.1903	1
H37	3.7374	4
H38	3.9677	4
H39	3.7374	4
H40	3.7374	4
H41	4.8406	1
H42	3.4696	4
H43	3.4841	4
H44	3.5914	4
H45	3.6549	4
H46	3.7608	4
H47	3.7754	4
H48	3.7939	4
H49	3.7979	4
H50	3.8667	4
H51	3.9025	4
H52	3.9607	4
H53	4.6621	1
H54	5.4429	1
H55	4.441	1

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

Atom ID	Value	Ambiguity Code
C1	16.6002	1
C2	59.4485	4
C3	59.8206	4
C4	65.495	1
C5	73.4485	4
C6	74.7177	4
C7	75.6161	4
C8	76.0983	4
C9	79.0283	4
C10	67.4223	4
C11	68.8215	4
C12	69.547	4
C13	70.9507	4
C14	71.8541	4
C15	73.3804	4
C16	96.4859	1
C17	99.3631	1
C18	102.3062	1
H34	0.986	1
H35	0.986	1
H36	0.986	1
H37	3.4057	4
H38	3.5241	4
H39	3.6485	4
H40	3.7492	4
H41	4.608	1
H42	3.148	4
H43	3.2042	4
H44	3.2123	4
H45	3.2149	4
H46	3.247	4
H47	3.421	4
H48	3.4424	4
H49	3.4651	4
H50	3.5588	4
H51	3.6297	4
H52	3.6324	4
H53	4.3364	1
H54	5.1238	1
H55	4.2632	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: bmse001330_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: bmse001330_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: bmse001330_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: bmse001330_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: bmse001330_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: bmse001330_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: bmse001330_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: bmse001330_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: bmse001330_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: bmse001330_10.zip

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

Download time domain data: bmse001330_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: bmse001330_12.zip

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

Download time domain data: bmse001330_13.zip

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

Download time domain data: bmse001330_14.zip

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

Download time domain data: bmse001330_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: bmse001330_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: bmse001330_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: bmse001330_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: bmse001330_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: bmse001330_20.zip