Khellin (C14H12O5)
BMRB entry bmse000751
Entry DOI: doi:10.13018/BMSE000751
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000751.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000751.molAll files for
bmse000751Time Domain Data:
bmse000751.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C10 | C6 | 113.595 | 1 |
| C8 | C7 | 119.439 | 1 |
| C13 | C8 | 148.901 | 4 |
| C13 | C8 | 147.396 | 4 |
| C13 | C8 | 147.125 | 4 |
| C13 | C8 | 129.891 | 4 |
| C11 | C9 | 148.901 | 4 |
| C11 | C9 | 147.396 | 4 |
| C11 | C9 | 147.125 | 4 |
| C11 | C9 | 129.891 | 4 |
| C12 | C10 | 148.901 | 4 |
| C12 | C10 | 147.396 | 4 |
| C12 | C10 | 147.125 | 4 |
| C12 | C10 | 129.891 | 4 |
| C14 | C11 | 148.901 | 4 |
| C14 | C11 | 147.396 | 4 |
| C14 | C11 | 147.125 | 4 |
| C14 | C11 | 129.891 | 4 |
| C9 | C12 | 178.333 | 1 |
| C4 | C13 | 105.220 | 1 |
| C7 | C14 | 164.242 | 1 |
| C6 | C15 | 110.561 | 1 |
| C5 | C16 | 145.554 | 1 |
| C1 | C17 | 20.195 | 1 |
| C2 | C18 | 62.383 | 4 |
| C2 | C18 | 61.567 | 4 |
| C3 | C19 | 62.383 | 4 |
| C3 | C19 | 61.567 | 4 |
| H29 | H20 | 7.031 | 1 |
| H31 | H21 | 6.173 | 1 |
| H30 | H22 | 7.644 | 1 |
| H20 | H23 | 2.420 | 1 |
| H21 | H24 | 2.420 | 1 |
| H22 | H25 | 2.420 | 1 |
| H23 | H26 | 4.205 | 4 |
| H23 | H26 | 4.068 | 4 |
| H25 | H27 | 4.205 | 4 |
| H25 | H27 | 4.069 | 4 |
| H24 | H28 | 4.205 | 4 |
| H24 | H28 | 4.070 | 4 |
| H28 | H29 | 4.205 | 4 |
| H28 | H29 | 4.071 | 4 |
| H27 | H30 | 4.205 | 4 |
| H27 | H30 | 4.072 | 4 |
| H26 | H31 | 4.205 | 4 |
| H26 | H31 | 4.073 | 4 |
NMR experiments
1: 1D 1H
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM 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/bmse000751/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM 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/bmse000751/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM 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/bmse000751/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: 100mM 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/bmse000751/nmr/set01/spectra/HH_COSY.png)