6-Hydroxyflavanone (C15H12O3)
BMRB entry bmse000985
Entry DOI: doi:10.13018/BMSE000985
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000985.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000985.molAll files for
bmse000985Time Domain Data:
bmse000985.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C15 | C4 | 78.646 | 1 |
| C9 | C5 | 43.562 | 1 |
| C10 | C6 | 120.716 | 1 |
| C12 | C7 | 151.485 | 4 |
| C12 | C7 | 139.089 | 4 |
| C13 | C8 | 191.656 | 1 |
| C14 | C9 | 151.485 | 4 |
| C14 | C9 | 139.089 | 4 |
| C8 | C10 | 109.787 | 1 |
| C4 | C11 | 126.463 | 4 |
| C4 | C11 | 128.400 | 4 |
| C4 | C11 | 128.300 | 4 |
| C5 | C12 | 126.463 | 4 |
| C5 | C12 | 128.400 | 4 |
| C5 | C12 | 128.300 | 4 |
| C7 | C13 | 124.431 | 4 |
| C7 | C13 | 118.914 | 4 |
| C11 | C14 | 154.268 | 1 |
| C6 | C15 | 124.431 | 4 |
| C6 | C15 | 118.914 | 4 |
| C2 | C16 | 126.463 | 4 |
| C2 | C16 | 128.400 | 4 |
| C2 | C16 | 128.300 | 4 |
| C3 | C17 | 126.463 | 4 |
| C3 | C17 | 128.400 | 4 |
| C3 | C17 | 128.300 | 4 |
| C1 | C18 | 126.463 | 4 |
| C1 | C18 | 128.400 | 4 |
| C1 | C18 | 128.300 | 4 |
| H29 | H19 | 5.556 | 1 |
| H27 | H20 | 3.183 | 1 |
| H27 | H20 | 2.777 | 1 |
| H28 | H21 | 3.183 | 1 |
| H28 | H21 | 2.777 | 1 |
| H26 | H22 | 7.127 | 1 |
| H22 | H23 | 7.536 | 4 |
| H22 | H23 | 7.428 | 4 |
| H22 | H23 | 7.382 | 4 |
| H23 | H24 | 7.536 | 4 |
| H23 | H24 | 7.428 | 4 |
| H23 | H24 | 7.382 | 4 |
| H25 | H25 | 7.045 | 4 |
| H25 | H25 | 6.962 | 4 |
| H24 | H26 | 7.045 | 4 |
| H24 | H26 | 6.962 | 4 |
| H20 | H27 | 7.536 | 4 |
| H20 | H27 | 7.428 | 4 |
| H20 | H27 | 7.382 | 4 |
| H21 | H28 | 7.536 | 4 |
| H21 | H28 | 7.428 | 4 |
| H21 | H28 | 7.382 | 4 |
| H19 | H29 | 7.536 | 4 |
| H19 | H29 | 7.428 | 4 |
| H19 | H29 | 7.382 | 4 |
NMR experiments
1: 1D 1H
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in DMSO, 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/bmse000985/nmr/set01/spectra/HH_TOCSY/00.png)
3: 1D 13C
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in DMSO, 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/bmse000985/nmr/set01/spectra/1H_13C_HSQC/00.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM in DMSO, 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/bmse000985/nmr/set01/spectra/1H_13C_HMBC/00.png)
8: 2D [1H,1H]-COSY
Sample: 100mM in DMSO, 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/bmse000985/nmr/set01/spectra/HH_COSY/00.png)
9: 2D [1H,13C]-HMQC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #9: 2D [1H,13C]-HMQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000985/nmr/set01/spectra/1H_13C_HMQC/00.png)
10: 2D [1H,13C]-HSQC SW small
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #10: 2D [1H,13C]-HSQC SW small](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000985/nmr/set01/spectra/1H_13C_HSQC_SW_small/00.png)