Chalcone (C15H12O)
BMRB entry bmse000704
Entry DOI: doi:10.13018/BMSE000704
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000704.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000704.molAll files for
bmse000704Time Domain Data:
bmse000704.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C14 | C2 | 138.851 | 4 |
| C13 | C3 | 138.851 | 5 |
| C15 | C4 | 189.227 | 1 |
| C11 | C5 | 144.394 | 1 |
| C12 | C6 | 122.365 | 1 |
| C9 | C7 | 132.530 | 4 |
| C10 | C8 | 130.297 | 4 |
| C7 | C9 | 128.963 | 4 |
| C8 | C10 | 128.790 | 4 |
| C5 | C11 | 128.702 | 4 |
| C6 | C12 | 128.660 | 4 |
| C3 | C13 | 128.325 | 4 |
| C4 | C14 | 132.530 | 4 |
| C2 | C15 | 130.297 | 4 |
| C1 | C16 | 128.963 | 4 |
| H27 | H17 | 7.945 | 4 |
| H28 | H18 | 7.036 | 1 |
| H25 | H19 | 7.945 | 4 |
| H26 | H20 | 7.316 | 4 |
| H23 | H21 | 7.211 | 4 |
| H24 | H22 | 7.161 | 4 |
| H21 | H23 | 7.107 | 4 |
| H22 | H24 | 7.036 | 4 |
| H19 | H25 | 7.945 | 4 |
| H20 | H26 | 7.316 | 4 |
| H18 | H27 | 7.211 | 4 |
| H17 | H28 | 7.161 | 4 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
