4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol (C18H22O4)

4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol bmse001157 - Data

View large 3D structure

BMRB entry bmse001157

Entry DOI: doi:10.13018/BMSE001157
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001157.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse001157.mol

All files for

bmse001157

Time Domain Data:

bmse001157.zip

View the GISSMO record for this entry.

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C1140.04151
C1240.04151
C739.11491
C839.11491
C116.54611
C216.54611
C13134.31271
C14134.31271
C9121.3341
C10121.3341
C3115.89571
C4115.89571
C17143.73634
C18145.60774
C5116.98341
C6116.98341
C15143.73634
C16143.73634
H431.71431
H441.71431
H412.19082
H422.67832
H392.19082
H402.19082
H330.80511
H340.80511
H350.80511
H360.80511
H250.80511
H230.80511
H246.51621
H266.51621
H286.72331
H276.72331
H376.67671
H386.67671

NMR experiments

1: 1D 1H
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001157_1.zip

2: 2D 1H-1H TOCSY
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001157_2.zip

3: 1D 13C
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001157_3.zip

4: 1D DEPT90
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001157_4.zip

5: 1D DEPT135
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001157_5.zip

6: 2D 1H-13C HSQC
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001157_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001157_7.zip

8: 2D 1H-13C HMBC
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001157_8.zip

9: 2D 1H-1H COSY
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001157_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM in Acetone-d6, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001157_10.zip