Hispanolone (C20H30O3)

Hispanolone bmse001286 - Data

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BMRB entry bmse001286

Entry DOI: doi:10.13018/BMSE001286
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001286.str

NMR-STAR

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Structure file (mol/sdf):

bmse001286.mol

All files for

bmse001286

Time Domain Data:

bmse001286.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 5mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C18.2751
C221.41124
C333.09054
C416.2471
C518.51084
C621.57171
C7110.69261
C831.89384
C941.30454
C1034.71971
C11143.08811
C1239.27241
C13138.5881
C1450.93071
C15124.82361
C16212.01061
C1746.48331
C1833.61821
C1943.27761
C2081.80991
H241.11681
H251.11681
H261.11681
H270.88094
H280.88094
H290.88094
H300.89954
H310.89954
H320.89954
H331.18621
H341.18621
H351.18621
H361.20284
H371.44344
H382.44484
H392.53544
H406.26961
H411.47224
H421.56354
H431.58914
H441.66014
H451.8722
H461.96862
H477.3641
H482.30232
H492.41822
H507.2291
H512.73821
H522.02781

NMR experiments

1: 1D 1H
Sample: 5mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001286_1.zip

2: 2D 1H-1H TOCSY
Sample: 5mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001286_2.zip

3: 1D 13C
Sample: 5mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001286_3.zip

4: 1D DEPT90
Sample: 5mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001286_4.zip

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

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001286_5.zip

6: 2D 1H-13C HSQC
Sample: 5mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001286_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 5mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001286_7.zip

8: 2D 1H-13C HMBC
Sample: 5mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001286_8.zip

9: 2D 1H-1H COSY
Sample: 5mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001286_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 5mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001286_10.zip