BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Acetylcholine (C7H16NO2+)

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BMRB entry bmse000434

Entry DOI: doi:10.13018/BMSE000434
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file: bmse000434.str
NMR-STAR interactive viewer
Mol file: bmse000434.mol
All files for bmse000434
Time Domain Data: bmse000434.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 D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C5C467.2161
C2C556.4731
C3C656.4731
C4C756.4731
C6C861.0531
C7C9175.9651
C1C1022.9011
H23H113.7241
H24H123.7241
H15H193.2071
H16H203.2071
H14H213.2071
H19H163.2071
H18H173.2071
H17H183.2071
H21H133.2071
H22H143.2071
H20H153.2071
H26H234.5431
H25H224.5431
H12H242.1361
H13H252.1361
H11H262.1361

NMR experiments

1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

 spectrum for 1
Download time domain data: bmse000434_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

 spectrum for 2
Download time domain data: bmse000434_2.zip

3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

 spectrum for 3
Download time domain data: bmse000434_3.zip

4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

 spectrum for 4
Download time domain data: bmse000434_4.zip

5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

 spectrum for 5
Download time domain data: bmse000434_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

 spectrum for 6
Download time domain data: bmse000434_6.zip

7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

 spectrum for 7
Download time domain data: bmse000434_7.zip