Chlorogenic Acid (C16H18O9)

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BMRB entry bmse000387

Entry DOI: doi:10.13018/BMSE000387
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000387.str

NMR-STAR

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Structure file (mol/sdf):

bmse000387.mol

All files for

bmse000387

Time Domain Data:

bmse000387.zip

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
C16C1079.6131
C12C1173.861
C7C1241.1931
C6C1340.0431
C14C1475.6351
C11C1573.4721
C15C16183.6781
C13C17171.8681
C4C18117.0291
C2C19148.8391
C8C20129.4381
C5C21117.7011
C1C22125.4621
C10C23150.1654
C3C24118.8881
C9C25147.0764
H36H265.3151
H33H272.1774
H34H282.0324
H31H292.1774
H32H302.0324
H37H313.8651
H35H324.2561
H29H376.2561
H27H387.5261
H30H397.0711
H26H407.0091
H28H416.8751

NMR experiments

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

Array spectrum for 1
Download time domain data: bmse000387_1.zip

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

Array spectrum for 2
Download time domain data: bmse000387_2.zip

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

Array spectrum for 3
Download time domain data: bmse000387_3.zip

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

Array spectrum for 4
Download time domain data: bmse000387_4.zip

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

Array spectrum for 5
Download time domain data: bmse000387_5.zip

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

Array spectrum for 6
Download time domain data: bmse000387_6.zip

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

Array spectrum for 7
Download time domain data: bmse000387_7.zip