MOPS (C7H15NO4S)

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BMRB entry bmse000788

Entry DOI: doi:10.13018/BMSE000788
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000788.str

NMR-STAR

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Structure file (mol/sdf):

bmse000788.mol

All files for

bmse000788

Time Domain Data:

bmse000788.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: multiple; see NMR-STAR file
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C2C758.7791
C3C854.7531
C4C954.7531
C1C1022.5891
C5C1167.6461
C6C1267.6461
C7C1351.0571
H16H142.9644
H17H152.9644
H18H162.9644
H19H172.9644
H20H182.9644
H21H192.9644
H14H202.0761
H15H212.0761
H22H223.8711
H23H233.8711
H24H243.8711
H25H253.8711
H26H262.9644
H27H272.9644

NMR experiments

1: 1D 1H, 0.5 mM
Sample: 0.5mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #1: 1D 1H, 0.5 mM
Download time domain data: bmse000788_1.zip

2: 1D 1H, 2.0 mM
Sample: 2.0mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #2: 1D 1H, 2.0 mM
Download time domain data: bmse000788_2.zip

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

Spectrum for experiment #3: 1D 1H
Download time domain data: bmse000788_3.zip

4: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #4: 2D [1H,1H]-TOCSY
Download time domain data: bmse000788_4.zip

5: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #5: 1D 13C
Download time domain data: bmse000788_5.zip

6: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #6: 1D DEPT90
Download time domain data: bmse000788_6.zip

7: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #7: 1D DEPT135
Download time domain data: bmse000788_7.zip

8: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #8: 2D [1H,13C]-HSQC
Download time domain data: bmse000788_8.zip

9: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #9: 2D [1H,13C]-HMBC
Download time domain data: bmse000788_9.zip

10: 2D [1H,1H]-COSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz

Spectrum for experiment #10: 2D [1H,1H]-COSY
Download time domain data: bmse000788_10.zip