Haloperidol (C21H23ClFNO2)

Haloperidol bmse001206 - Data

View large 3D structure

BMRB entry bmse001206

Entry DOI: doi:10.13018/BMSE001206
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001206.str

NMR-STAR

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Structure file (mol/sdf):

bmse001206.mol

All files for

bmse001206

Time Domain Data:

bmse001206.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
C669.39181
C737.6441
C837.6441
C948.74481
C1048.74481
C1157.16841
C12149.10221
C1321.94591
C14126.61931
C15126.61931
C1635.52021
C17127.54221
C18127.54221
C19198.14971
C20130.57121
C21133.85791
C22130.78691
C23130.71511
C24115.5611
C25115.38831
C26165.69021
H271.46772
H281.66342
H291.46772
H301.46772
H312.31362
H322.57232
H332.31362
H342.31362
H352.35051
H362.35051
H371.84511
H381.84511
H407.36211
H417.36211
H422.97741
H432.97741
H447.34481
H457.34481
H468.07441
H478.07441
H487.37071
H497.37071

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: bmse001206_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: bmse001206_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: bmse001206_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: bmse001206_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: bmse001206_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: bmse001206_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: bmse001206_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: bmse001206_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: bmse001206_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: bmse001206_10.zip