Aleuritic Acid (C16H32O5)

Aleuritic Acid bmse001280 - Data

View large 3D structure

BMRB entry bmse001280

Entry DOI: doi:10.13018/BMSE001280
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001280.str

NMR-STAR

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Structure file (mol/sdf):

bmse001280.mol

All files for

bmse001280

Time Domain Data:

bmse001280.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C125.85074
C225.88614
C329.25724
C429.41214
C529.6344
C629.67814
C733.3754
C825.1011
C932.56991
C1033.3754
C1133.43014
C1234.33771
C1362.42981
C1474.45051
C1574.45051
C16176.9991
H221.33394
H231.34954
H241.48944
H251.33394
H261.33394
H271.33394
H281.33394
H291.33394
H301.33394
H311.33394
H321.33394
H331.33394
H341.33394
H351.33394
H361.62311
H371.62311
H381.56091
H391.56091
H401.41484
H411.49254
H421.41484
H431.41484
H442.29161
H452.29161
H463.571
H473.571
H483.35241
H493.35241

NMR experiments

1: 1D 1H
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001280_1.zip

2: 2D 1H-1H TOCSY
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001280_2.zip

3: 1D 13C
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001280_3.zip

4: 1D DEPT90
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001280_4.zip

5: 1D DEPT135
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001280_5.zip

6: 2D 1H-13C HSQC
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001280_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001280_7.zip

8: 2D 1H-13C HMBC
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001280_8.zip

9: 2D 1H-1H COSY
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001280_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001280_10.zip