Sinapinic Acid (C11H12O5)

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BMRB entry bmse000594

Entry DOI: doi:10.13018/BMSE000594
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000594.str

NMR-STAR

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Structure file (mol/sdf):

bmse000594.mol

All files for

bmse000594

Time Domain Data:

bmse000594.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
C7C6125.0371
C8C7148.4721
C9C8148.4721
C11C9138.4891
C5C10106.5121
C6C11106.5121
C3C12145.2951
C4C13116.5041
C1C1456.5241
C2C1556.5241
C10C16168.4301
H25H176.9951
H26H186.9951
H23H197.5021
H24H206.4251
H19H223.8061
H18H233.8061
H17H243.8061
H20H253.8061
H22H263.8061
H21H273.8061

NMR experiments

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

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse000594_1.zip

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

Spectrum for experiment #2: 2D [1H,1H]-TOCSY
Download time domain data: bmse000594_2.zip

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

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse000594_3.zip

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

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse000594_4.zip

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

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse000594_5.zip

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

Spectrum for experiment #6: 2D [1H,13C]-HSQC
Download time domain data: bmse000594_6.zip

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

Spectrum for experiment #7: 2D [1H,13C]-HMBC
Download time domain data: bmse000594_7.zip

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

Spectrum for experiment #8: 2D [1H,1H]-COSY
Download time domain data: bmse000594_8.zip