Metoclopramide (C14H22N3O2Cl)

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BMRB entry bmse000779

Entry DOI: doi:10.13018/BMSE000779
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000779.str

NMR-STAR

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Structure file (mol/sdf):

bmse000779.mol

All files for

bmse000779

Time Domain Data:

bmse000779.zip

View the GISSMO record for this entry.

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C7C753.6091
C4C849.2671
C5C949.2671
C6C1036.8401
C1C119.6491
C2C129.6491
C14C13168.8551
C10C14111.5704
C10C14110.3554
C13C15160.0101
C8C16133.3994
C8C1698.5114
C9C17133.3994
C9C1798.5114
C12C18151.0171
C11C19111.5704
C11C19110.3554
C3C2056.8521
H36H213.4531
H37H223.4531
H34H233.8851
H35H243.8851
H30H253.3961
H31H263.3961
H32H273.3961
H33H283.3961
H23H301.4721
H26H311.4721
H25H321.4721
H24H331.4721
H22H341.4721
H21H351.4721
H38H367.9734
H38H366.6694
H39H377.9734
H39H376.6694
H28H404.0811
H29H414.0811
H27H424.0811

NMR experiments

1: 1D 1H
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 1
Download time domain data: bmse000779_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 2
Download time domain data: bmse000779_2.zip

3: 1D 13C
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 3
Download time domain data: bmse000779_3.zip

4: 1D DEPT90
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 4
Download time domain data: bmse000779_4.zip

5: 1D DEPT135
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 5
Download time domain data: bmse000779_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 6
Download time domain data: bmse000779_6.zip

7: 2D [1H,13C]-HMBC
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 7
Download time domain data: bmse000779_7.zip

8: 2D [1H,1H]-COSY
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 8
Download time domain data: bmse000779_8.zip