5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol (C14H12O3)

5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol bmse001136 - Data

View large 3D structure

BMRB entry bmse001136

Entry DOI: doi:10.13018/BMSE001136
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001136.str

NMR-STAR

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Structure file (mol/sdf):

bmse001136.mol

All files for

bmse001136

Time Domain Data:

bmse001136.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 DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom ID	Value	Ambiguity Code
C11	139.1258	1
C10	127.9159	1
C2	125.3845	1
C1	127.6471	1
C7	104.1282	1
C8	104.1282	1
C14	158.3658	1
C13	158.3658	1
C3	127.7966	1
C4	127.7966	1
C9	101.4926	1
C5	115.2513	1
C6	115.2513	1
C12	157.0758	1
H29	6.8396	1
H28	6.9141	1
H27	6.3848	1
H19	6.3848	1
H18	7.3938	1
H24	7.3938	1
H25	6.115	1
H20	6.7598	1
H21	6.7598	1

NMR experiments

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

Download time domain data: bmse001136_1.zip

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

Spectrum for experiment #2: 2D 1H-1H TOCSY

Download time domain data: bmse001136_2.zip

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

Download time domain data: bmse001136_3.zip

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

Download time domain data: bmse001136_4.zip

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

Download time domain data: bmse001136_5.zip

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

Spectrum for experiment #6: 2D 1H-13C HSQC

Download time domain data: bmse001136_6.zip

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

Download time domain data: bmse001136_7.zip

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

Spectrum for experiment #8: 2D 1H-13C HMBC

Download time domain data: bmse001136_8.zip

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

Spectrum for experiment #9: 2D 1H-1H COSY

Download time domain data: bmse001136_9.zip

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

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA

Download time domain data: bmse001136_10.zip