Homoveratric Acid (C10H12O4)

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BMRB entry bmse000682

Entry DOI: doi:10.13018/BMSE000682
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000682.str

NMR-STAR

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Structure file (mol/sdf):

bmse000682.mol

All files for

bmse000682

Time Domain Data:

bmse000682.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 ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C7C5128.3571
C5C6122.4094
C5C6113.9624
C5C6112.6264
C6C741.4221
C9C8149.9984
C9C8149.1614
C3C9122.4094
C3C9113.9624
C3C9112.6264
C8C10149.9984
C8C10149.1614
C4C11122.4094
C4C11113.9624
C4C11112.6264
C10C12175.0121
C2C1356.2534
C2C1356.1344
C1C1456.2534
C1C1456.1344
H23H156.8264
H24H163.4881
H25H173.4881
H21H186.8264
H22H196.8264
H20H203.7964
H20H203.7814
H19H213.7964
H19H213.7814
H18H223.7964
H18H223.7814
H15H233.7964
H15H233.7814
H16H243.7964
H16H243.7814
H17H253.7964
H17H253.7814

NMR experiments

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

Array spectrum for 1
Download time domain data: bmse000682_1.zip

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

Array spectrum for 2
Download time domain data: bmse000682_2.zip

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

Array spectrum for 3
Download time domain data: bmse000682_3.zip

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

Array spectrum for 4
Download time domain data: bmse000682_4.zip

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

Array spectrum for 5
Download time domain data: bmse000682_5.zip

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

Array spectrum for 6
Download time domain data: bmse000682_6.zip

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

Array spectrum for 7
Download time domain data: bmse000682_7.zip

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

Array spectrum for 8
Download time domain data: bmse000682_8.zip