Rosmarinic Acid (C18H16O8)
BMRB entry bmse000648
Entry DOI: doi:10.13018/BMSE000648
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000648.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000648.molAll files for
bmse000648Time Domain Data:
bmse000648.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C9 | C9 | 38.199 | 1 |
| C16 | C10 | 74.894 | 1 |
| C11 | C11 | 129.539 | 4 |
| C8 | C12 | 117.874 | 4 |
| C2 | C13 | 123.480 | 4 |
| C18 | C14 | 173.791 | 1 |
| C15 | C15 | 150.033 | 4 |
| C5 | C16 | 116.793 | 4 |
| C13 | C17 | 147.099 | 4 |
| C17 | C18 | 168.764 | 1 |
| C10 | C19 | 130.943 | 4 |
| C6 | C20 | 114.685 | 1 |
| C3 | C21 | 148.047 | 1 |
| C7 | C22 | 115.506 | 4 |
| C1 | C23 | 122.108 | 4 |
| C14 | C24 | 146.450 | 4 |
| C4 | C25 | 116.591 | 4 |
| C12 | C26 | 145.575 | 4 |
| H35 | H27 | 3.054 | 1 |
| H36 | H28 | 3.054 | 1 |
| H37 | H29 | 5.190 | 1 |
| H34 | H30 | 7.043 | 4 |
| H28 | H31 | 6.770 | 4 |
| H31 | H32 | 6.770 | 4 |
| H32 | H33 | 6.264 | 1 |
| H29 | H34 | 7.552 | 1 |
| H33 | H35 | 6.770 | 4 |
| H27 | H36 | 6.701 | 4 |
| H30 | H37 | 6.701 | 4 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000648/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000648/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000648/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: Saturated1 in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000648/nmr/set01/spectra/HH_COSY.png)