Estradiene Dione-3-keta (C20H26O3)

Estradiene Dione-3-keta bmse001337 - Data

View large 3D structure

BMRB entry bmse001337

Entry DOI: doi:10.13018/BMSE001337
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001337.str

NMR-STAR

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Structure file (mol/sdf):

bmse001337.mol

All files for

bmse001337

Time Domain Data:

bmse001337.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

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

Atom IDValueAmbiguity Code
C114.4721
C226.51114
C330.39114
C421.94584
C524.24494
C6116.46271
C730.86094
C833.39141
C935.61124
C1063.64284
C1163.65654
C1240.84951
C13130.82721
C14136.70431
C15125.46121
C1646.73741
C1737.0331
C18220.55161
C1945.51631
C20107.10331
H240.77011
H250.77011
H260.77011
H271.16544
H281.89854
H291.92324
H302.13324
H311.54024
H322.06324
H332.01384
H342.39684
H355.51471
H362.08794
H371.65964
H382.08794
H392.00144
H402.08794
H412.4054
H423.86111
H433.86111
H443.86111
H453.86111
H462.17851
H472.17851
H481.5271
H492.02611

NMR experiments

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

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001337_1.zip

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

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001337_2.zip

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

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001337_3.zip

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

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001337_4.zip

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

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001337_5.zip

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

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001337_6.zip

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

Download time domain data: bmse001337_7.zip

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

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001337_8.zip

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

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001337_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 10mg 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: bmse001337_10.zip