Caffeine (C8H10N4O2)

Caffeine bmse000206 - Data bmst000229 - Theory

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BMRB entry bmse000206

Entry DOI: doi:10.13018/BMSE000206
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Gareth Westler, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000206.str

NMR-STAR

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Structure file (mol/sdf):

bmse000206.mol

All files for

bmse000206

Time Domain Data:

bmse000206.zip

View the GISSMO record for this entry.

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C1C136.1661
C2C232.5174
C3C330.6094
C4C4146.1741
C5C5109.9931
H15H153.8781
H16H163.8781
H17H173.8781
H19H183.3974
H20H193.2294
H18H203.3974
H22H213.2294
H23H223.3974
H21H233.2294
H24H247.8751

NMR experiments

1: 1D 1H
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse000206_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Spectrum for experiment #2: 2D [1H,1H]-TOCSY
Download time domain data: bmse000206_2.zip

3: 1D 13C
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse000206_3.zip

4: 1D DEPT90
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse000206_4.zip

5: 1D DEPT135
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse000206_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz

Spectrum for experiment #6: 2D [1H,13C]-HSQC
Download time domain data: bmse000206_6.zip