Shikimic Acid (C7H10O5)
BMRB entry bmse000114
Entry DOI: doi:10.13018/BMSE000114
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Delphine Dammand, Mark E. Anderson, Catherine Bougault, John L. Markley
NMR-STAR file:
bmse000114.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000114.molAll files for
bmse000114Time Domain Data:
bmse000114.zipView the GISSMO record for this entry.
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 - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | C1 | 133.22 | 1 |
| C4 | C2 | 69.01 | 1 |
| C6 | C4 | 74.76 | 1 |
| C5 | C6 | 69.54 | 1 |
| C3 | C7 | 138.72 | 1 |
| C2 | C8 | 35.39 | 1 |
| C7 | C9 | 178.09 | 1 |
| H13 | H13 | 6.43 | 1 |
| H16 | H14 | 4.385 | 1 |
| H18 | H16 | 3.693 | 1 |
| H17 | H18 | 3.973 | 1 |
| H14 | H19 | 2.754 | 1 |
| H15 | H20 | 2.184 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000114/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000114/nmr/set01/spectra/1H_13C_HSQC.png)