Acetosyringone (C10H12O4)

View large 3D structure

BMRB entry bmse000576

Entry DOI: doi:10.13018/BMSE000576
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000576.str

NMR-STAR

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Structure file (mol/sdf):

bmse000576.mol

All files for

bmse000576

Time Domain Data:

bmse000576.zip

View the GISSMO record for this entry.

Sample and instrument details are given with the spectrum

Assigned chemical shifts

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

Atom IDAuthor NomenclatureValueAmbiguity Code
C7C5127.4161
C8C6147.5571
C9C7147.5571
C5C8106.1781
C4C9106.1781
C10C10140.9071
C6C11196.3271
C1C1226.4421
C2C1356.1401
C3C1456.1401
H25H157.2361
H24H167.2361
H16H172.5311
H17H182.5311
H15H192.5311
H18H213.8311
H20H223.8311
H19H233.8311
H23H243.8311
H22H253.8311
H21H263.8311

NMR experiments

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

Array spectrum for 1
Download time domain data: bmse000576_1.zip

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

Array spectrum for 2
Download time domain data: bmse000576_2.zip

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

Array spectrum for 3
Download time domain data: bmse000576_3.zip

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

Array spectrum for 4
Download time domain data: bmse000576_4.zip

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

Array spectrum for 5
Download time domain data: bmse000576_5.zip

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

Array spectrum for 6
Download time domain data: bmse000576_6.zip

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

Array spectrum for 7
Download time domain data: bmse000576_7.zip

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

Array spectrum for 8
Download time domain data: bmse000576_8.zip