Loperamide Hydrochloride (C29H33ClN2O2)

Loperamide Hydrochloride bmse001210 - Data

View large 3D structure

BMRB entry bmse001210

Entry DOI: doi:10.13018/BMSE001210
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001210.str

NMR-STAR

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Structure file (mol/sdf):

bmse001210.mol

All files for

bmse001210

Time Domain Data:

bmse001210.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C667.76391
C734.75151
C834.75151
C948.30681
C1048.30681
C1154.391
C1237.9921
C1359.00751
C14131.30381
C15139.44541
C16139.44541
C17171.9371
C18126.4564
C19127.12164
C20127.92664
C21128.71644
C22126.4564
C23126.4564
C24126.4564
C25126.4564
C26126.4564
C27126.4564
C28126.4564
C29126.4564
C30126.4564
C3136.53274
C3238.43374
C33126.4564
C34126.4564
H351.69464
H362.39094
H371.69464
H381.69464
H393.0374
H403.28854
H413.0374
H423.0374
H432.67721
H442.67721
H452.68891
H462.68891
H487.3714
H497.39994
H507.42884
H517.43074
H527.47114
H537.3714
H547.3714
H557.3714
H567.3714
H577.3714
H587.3714
H597.3714
H602.24394
H612.24394
H622.24394
H632.92874
H642.92874
H652.92874
H667.3714
H677.3714

NMR experiments

1: 1D 1H
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001210_1.zip

2: 2D 1H-1H TOCSY
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001210_2.zip

3: 1D 13C
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001210_3.zip

4: 1D DEPT90
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001210_4.zip

5: 1D DEPT135
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001210_5.zip

6: 2D 1H-13C HSQC
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001210_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001210_7.zip

8: 2D 1H-13C HMBC
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001210_8.zip

9: 2D 1H-1H COSY
Sample: 50mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001210_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 50mM 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: bmse001210_10.zip