Retinoic Acid (C20H28O2)
BMRB entry bmse000562
Entry DOI: doi:10.13018/BMSE000562
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000562.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000562.molAll files for
bmse000562Time Domain Data:
bmse000562.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C20 | C3 | 34.472 | 1 |
| C13 | C4 | 39.806 | 1 |
| C7 | C5 | 19.419 | 1 |
| C18 | C6 | 137.872 | 1 |
| C10 | C7 | 33.331 | 1 |
| C17 | C8 | 130.387 | 1 |
| C4 | C9 | 29.172 | 1 |
| C5 | C10 | 29.172 | 1 |
| C12 | C11 | 129.226 | 1 |
| C3 | C12 | 21.972 | 1 |
| C11 | C13 | 137.419 | 1 |
| C15 | C14 | 140.478 | 1 |
| C1 | C15 | 13.156 | 1 |
| C8 | C16 | 129.616 | 1 |
| C6 | C17 | 132.066 | 1 |
| C9 | C18 | 135.113 | 1 |
| C16 | C19 | 155.496 | 1 |
| C2 | C20 | 14.285 | 1 |
| C14 | C21 | 117.849 | 1 |
| C19 | C22 | 172.467 | 1 |
| H47 | H23 | 1.471 | 1 |
| H48 | H24 | 1.471 | 1 |
| H39 | H25 | 1.620 | 1 |
| H40 | H26 | 1.620 | 1 |
| H43 | H27 | 2.020 | 4 |
| H44 | H28 | 2.020 | 4 |
| H33 | H29 | 1.032 | 1 |
| H32 | H30 | 1.032 | 1 |
| H34 | H31 | 1.032 | 1 |
| H37 | H32 | 1.032 | 1 |
| H35 | H33 | 1.032 | 1 |
| H36 | H34 | 1.032 | 1 |
| H46 | H35 | 6.306 | 4 |
| H30 | H36 | 1.718 | 1 |
| H29 | H37 | 1.718 | 1 |
| H31 | H38 | 1.718 | 1 |
| H45 | H39 | 6.147 | 4 |
| H25 | H40 | 2.020 | 4 |
| H24 | H41 | 2.020 | 4 |
| H23 | H42 | 2.020 | 4 |
| H41 | H43 | 6.147 | 4 |
| H38 | H44 | 7.047 | 1 |
| H42 | H45 | 6.306 | 4 |
| H28 | H46 | 2.369 | 1 |
| H26 | H47 | 2.369 | 1 |
| H27 | H48 | 2.369 | 1 |
| H49 | H49 | 5.800 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000562/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000562/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000562/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000562/nmr/set01/spectra/HH_COSY.png)