4-Hydroxytamoxifen (C26H29NO2)

4-Hydroxytamoxifen bmse001236 - Data

View large 3D structure

BMRB entry bmse001236

Entry DOI: doi:10.13018/BMSE001236
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001236.str

NMR-STAR

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Structure file (mol/sdf):

bmse001236.mol

All files for

bmse001236

Time Domain Data:

bmse001236.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C113.96061
C245.81062
C345.8652
C429.81371
C5133.07914
C6114.32224
C7114.32224
C8114.32224
C9114.32224
C10114.32224
C11115.86294
C12126.98784
C13128.89364
C14130.9194
C15130.93674
C16131.6214
C17131.64644
C1859.10181
C1966.59091
C20139.77271
C21136.32984
C22137.55914
C23157.34651
C24158.95251
C25142.01741
C26144.15151
H300.90281
H310.90281
H320.90281
H332.27732
H342.27732
H352.27732
H362.35822
H372.35822
H382.35822
H392.47941
H402.47941
H416.39564
H426.55664
H436.63314
H446.74584
H456.75384
H466.92294
H477.00344
H487.07584
H497.08394
H507.12824
H517.13624
H526.39564
H536.39564
H542.68832
H552.78262
H563.94822
H574.10322

NMR experiments

1: 1D 1H
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001236_1.zip

2: 2D 1H-1H TOCSY
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001236_2.zip

3: 1D 13C
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001236_3.zip

4: 1D DEPT90
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001236_4.zip

5: 1D DEPT135
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001236_5.zip

6: 2D 1H-13C HSQC
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001236_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001236_7.zip

8: 2D 1H-13C HMBC
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001236_8.zip

9: 2D 1H-1H COSY
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001236_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 10mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001236_10.zip