Gibberellic Acid (C19H22O6)
BMRB entry bmse000317
Entry DOI: doi:10.13018/BMSE000317
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Anne Kravtchenko, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000317.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000317.molAll files for
bmse000317Time Domain Data:
bmse000317.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C17 | C7 | 52.4 | 1 |
| C10 | C8 | 52.637 | 1 |
| C13 | C9 | 56.366 | 1 |
| C19 | C10 | 96.463 | 1 |
| C12 | C11 | 57.223 | 1 |
| C8 | C12 | 46.781 | 1 |
| C16 | C13 | 56.745 | 1 |
| C18 | C14 | 80.768 | 1 |
| C7 | C15 | 45.579 | 1 |
| C3 | C16 | 19.206 | 1 |
| C5 | C17 | 40.506 | 1 |
| C9 | C18 | 159.495 | 1 |
| C6 | C19 | 135.259 | 1 |
| C11 | C20 | 71.744 | 1 |
| C15 | C21 | 185.418 | 1 |
| C14 | C22 | 182.257 | 1 |
| C2 | C23 | 16.427 | 1 |
| C4 | C24 | 134.828 | 1 |
| C1 | C25 | 109.36 | 1 |
| H41 | H26 | 2.081 | 1 |
| H44 | H27 | 3.094 | 1 |
| H43 | H28 | 2.57 | 1 |
| H39 | H29 | 1.927 | 2 |
| H40 | H30 | 1.719 | 2 |
| H37 | H31 | 2.283 | 2 |
| H38 | H32 | 2.283 | 2 |
| H31 | H33 | 1.79 | 4 |
| H32 | H34 | 1.79 | 4 |
| H34 | H35 | 1.971 | 2 |
| H35 | H36 | 1.79 | 4 |
| H36 | H37 | 6.47 | 1 |
| H42 | H38 | 4.162 | |
| H30 | H39 | 1.225 | |
| H28 | H40 | 1.225 | |
| H29 | H41 | 1.225 | |
| H33 | H42 | 5.926 | 1 |
| H26 | H44 | 5.157 | 2 |
| H27 | H45 | 5.021 | 2 |
NMR experiments
1: 1D 1H
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: SaturatedmM 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/bmse000317/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: SaturatedmM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: SaturatedmM 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/bmse000317/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: SaturatedmM 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/bmse000317/nmr/set01/spectra/1H_13C_HMBC.png)