Aloin (C21H22O9)

Aloin bmse001258 - Data

View large 3D structure

BMRB entry bmse001258

Entry DOI: doi:10.13018/BMSE001258
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001258.str

NMR-STAR

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Structure file (mol/sdf):

bmse001258.mol

All files for

bmse001258

Time Domain Data:

bmse001258.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C1136.10961
C2118.91561
C3120.25961
C4115.40371
C5112.64171
C662.39131
C761.34741
C8152.21031
C9145.86074
C10142.03614
C11160.88374
C12161.11194
C1377.99681
C1443.69471
C15141.81274
C16145.63964
C1770.1021
C18193.39291
C1980.59181
C2070.07081
C2184.83151
H317.56531
H327.03461
H337.10041
H346.91021
H356.871
H364.5711
H374.5711
H383.14884
H393.38064
H403.11311
H414.60051
H422.69541
H432.73881
H442.81181
H453.28651

NMR experiments

1: 1D 1H
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001258_1.zip

2: 2D 1H-1H TOCSY
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001258_2.zip

3: 1D 13C
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001258_3.zip

4: 1D DEPT90
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001258_4.zip

5: 1D DEPT135
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001258_5.zip

6: 2D 1H-13C HSQC
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001258_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001258_7.zip

8: 2D 1H-13C HMBC
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001258_8.zip

9: 2D 1H-1H COSY
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001258_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001258_10.zip