Chlorogenic Acid (C16H18O9)
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.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000387.molAll files for
bmse000387Time Domain Data:
bmse000387.zipSample 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 ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C16 | C10 | 79.613 | 1 |
| C12 | C11 | 73.86 | 1 |
| C7 | C12 | 41.193 | 1 |
| C6 | C13 | 40.043 | 1 |
| C14 | C14 | 75.635 | 1 |
| C11 | C15 | 73.472 | 1 |
| C15 | C16 | 183.678 | 1 |
| C13 | C17 | 171.868 | 1 |
| C4 | C18 | 117.029 | 1 |
| C2 | C19 | 148.839 | 1 |
| C8 | C20 | 129.438 | 1 |
| C5 | C21 | 117.701 | 1 |
| C1 | C22 | 125.462 | 1 |
| C10 | C23 | 150.165 | 4 |
| C3 | C24 | 118.888 | 1 |
| C9 | C25 | 147.076 | 4 |
| H36 | H26 | 5.315 | 1 |
| H33 | H27 | 2.177 | 4 |
| H34 | H28 | 2.032 | 4 |
| H31 | H29 | 2.177 | 4 |
| H32 | H30 | 2.032 | 4 |
| H37 | H31 | 3.865 | 1 |
| H35 | H32 | 4.256 | 1 |
| H29 | H37 | 6.256 | 1 |
| H27 | H38 | 7.526 | 1 |
| H30 | H39 | 7.071 | 1 |
| H26 | H40 | 7.009 | 1 |
| H28 | H41 | 6.875 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000387/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000387/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000387/nmr/set01/spectra/1H_13C_HMBC.png)