2-(Hydroxymethyl)anthraquinone (C15H10O3)

2-(Hydroxymethyl)anthraquinone bmse001260 - Data

View large 3D structure

BMRB entry bmse001260

Entry DOI: doi:10.13018/BMSE001260
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001260.str

NMR-STAR

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Structure file (mol/sdf):

bmse001260.mol

All files for

bmse001260

Time Domain Data:

bmse001260.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 75mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C1134.51651
C2134.43561
C3126.68531
C4126.73861
C5131.88311
C6126.84931
C7123.93941
C862.2251
C9149.91131
C10133.01871
C11133.01871
C12132.88461
C13131.61821
C14182.2521
C15182.58651
H197.90881
H207.90881
H218.17321
H228.17321
H237.82331
H248.13461
H258.13661
H264.69871
H274.69871
H2810.221

NMR experiments

1: 1D 1H
Sample: 75mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001260_1.zip

2: 2D 1H-1H TOCSY
Sample: 75mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001260_2.zip

3: 1D 13C
Sample: 75mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001260_3.zip

4: 1D DEPT90
Sample: 75mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001260_4.zip

5: 1D DEPT135
Sample: 75mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001260_5.zip

6: 2D 1H-13C HSQC
Sample: 75mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001260_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 75mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001260_7.zip

8: 2D 1H-13C HMBC
Sample: 75mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001260_8.zip

9: 2D 1H-1H COSY
Sample: 75mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001260_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 75mM 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: bmse001260_10.zip