BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Jasmonic Acid (C12H18O3)

View large 3D structure

BMRB entry bmse000525

Entry DOI: doi:10.13018/BMSE000525
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file: bmse000525.str
NMR-STAR interactive viewer
Mol file: bmse000525.mol
All files for bmse000525
Time Domain Data: bmse000525.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C9C438.0004
C10C554.1191
C6C627.4394
C7C738.9764
C11C8219.2621
C8C938.0004
C5C1025.7274
C4C11125.0531
C12C12178.4251
C3C13134.5121
C2C1420.8541
C1C1514.3531
H31H162.3654
H32H171.9271
H25H181.5324
H26H192.3654
H27H202.3654
H28H212.1014
H29H222.7844
H30H232.3654
H23H242.3654
H24H251.5324
H22H265.2631
H21H275.4711
H19H282.1014
H20H292.1014
H18H310.9631
H16H320.9631
H17H330.9631

NMR experiments

1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 1
Download time domain data: bmse000525_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 2
Download time domain data: bmse000525_2.zip

3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 3
Download time domain data: bmse000525_3.zip

4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 4
Download time domain data: bmse000525_4.zip

5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 5
Download time domain data: bmse000525_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 6
Download time domain data: bmse000525_6.zip

7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 7
Download time domain data: bmse000525_7.zip

8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

 spectrum for 8
Download time domain data: bmse000525_8.zip