Raffinose (C18H32O16)

Raffinose bmse000221 - Data

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BMRB entry bmse000221

Entry DOI: doi:10.13018/BMSE000221
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000221.str

NMR-STAR

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Structure file (mol/sdf):

bmse000221.mol

All files for

bmse000221

Time Domain Data:

bmse000221.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Atom ID	Author Nomenclature	Value	Ambiguity Code
C18	C1	106.499	1
C4	C5	65.174	4
C17	C6	101.162	4
C2	C13	64.061	4
C3	C19	68.561	1
C16	C24	94.810	4
C1	C31	63.806	4
H41	H36	3.773	4
H42	H37	3.735	4
H55	H38	5.417	4
H37	H44	3.554	4
H38	H45	3.773	4
H39	H51	4.032	1
H40	H52	4.032	1
H54	H56	4.984	4
H35	H62	3.735	4
H36	H63	3.554	4

NMR experiments

1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000221_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Spectrum for experiment #2: 2D [1H,1H]-TOCSY

Download time domain data: bmse000221_2.zip

3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000221_3.zip

4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000221_4.zip

5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Download time domain data: bmse000221_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

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

Download time domain data: bmse000221_6.zip