(+)-Abscisic Acid (C15H20O4)

(+)-Abscisic Acid bmse001238 - Data

View large 3D structure

BMRB entry bmse001238

Entry DOI: doi:10.13018/BMSE001238
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001238.str

NMR-STAR

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Structure file (mol/sdf):

bmse001238.mol

All files for

bmse001238

Time Domain Data:

bmse001238.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 75mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C121.28971
C219.67391
C323.57094
C424.65454
C5129.35661
C6137.93841
C7119.52831
C8127.56651
C950.60951
C10151.22261
C11166.7171
C12201.26631
C13169.54861
C1442.87681
C1580.66711
H202.0321
H212.0321
H222.0321
H231.93081
H241.93081
H251.93081
H261.03444
H271.03444
H281.03444
H291.07124
H301.07124
H311.07124
H327.75891
H336.25041
H345.75121
H355.94541
H362.17912
H372.52392

NMR experiments

1: 1D 1H
Sample: 75mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001238_1.zip

2: 2D 1H-1H TOCSY
Sample: 75mM 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: bmse001238_2.zip

3: 1D 13C
Sample: 75mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001238_3.zip

4: 1D DEPT90
Sample: 75mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001238_4.zip

5: 1D DEPT135
Sample: 75mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001238_5.zip

6: 2D 1H-13C HSQC
Sample: 75mM 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: bmse001238_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 75mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001238_7.zip

8: 2D 1H-13C HMBC
Sample: 75mM in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001238_8.zip

9: 2D 1H-1H COSY
Sample: 75mM 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: bmse001238_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 75mM 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: bmse001238_10.zip