Flavone (C15H10O2)
BMRB entry bmse000945
Entry DOI: doi:10.13018/BMSE000945
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000945.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000945.molAll files for
bmse000945Time Domain Data:
bmse000945.zipSample 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 |
|---|---|---|---|
| C12 | C3 | 131.732 | 1 |
| C15 | C4 | 163.406 | 1 |
| C14 | C5 | 156.239 | 1 |
| C11 | C6 | 123.924 | 1 |
| C13 | C7 | 178.503 | 1 |
| C10 | C8 | 107.561 | 1 |
| C8 | C9 | 133.806 | 4 |
| C8 | C9 | 131.629 | 4 |
| C8 | C9 | 129.050 | 4 |
| C8 | C9 | 125.685 | 4 |
| C8 | C9 | 125.244 | 4 |
| C8 | C9 | 118.100 | 4 |
| C9 | C10 | 133.806 | 4 |
| C9 | C10 | 131.629 | 4 |
| C9 | C10 | 129.050 | 4 |
| C9 | C10 | 125.685 | 4 |
| C9 | C10 | 125.244 | 4 |
| C9 | C10 | 118.100 | 4 |
| C6 | C11 | 126.288 | 1 |
| C7 | C12 | 126.288 | 1 |
| C4 | C13 | 133.806 | 4 |
| C4 | C13 | 131.629 | 4 |
| C4 | C13 | 129.050 | 4 |
| C4 | C13 | 125.685 | 4 |
| C4 | C13 | 125.244 | 4 |
| C4 | C13 | 118.100 | 4 |
| C5 | C14 | 133.806 | 4 |
| C5 | C14 | 131.629 | 4 |
| C5 | C14 | 129.050 | 4 |
| C5 | C14 | 125.685 | 4 |
| C5 | C14 | 125.244 | 4 |
| C5 | C14 | 118.100 | 4 |
| C2 | C15 | 133.806 | 4 |
| C2 | C15 | 131.629 | 4 |
| C2 | C15 | 129.050 | 4 |
| C2 | C15 | 125.685 | 4 |
| C2 | C15 | 125.244 | 4 |
| C2 | C15 | 118.100 | 4 |
| C3 | C16 | 133.806 | 4 |
| C3 | C16 | 131.629 | 4 |
| C3 | C16 | 129.050 | 4 |
| C3 | C16 | 125.685 | 4 |
| C3 | C16 | 125.244 | 4 |
| C3 | C16 | 118.100 | 4 |
| C1 | C17 | 133.806 | 4 |
| C1 | C17 | 131.629 | 4 |
| C1 | C17 | 129.050 | 4 |
| C1 | C17 | 125.685 | 4 |
| C1 | C17 | 125.244 | 4 |
| C1 | C17 | 118.100 | 4 |
| H27 | H18 | 6.835 | 1 |
| H25 | H19 | 8.237 | 4 |
| H25 | H19 | 7.705 | 4 |
| H25 | H19 | 7.550 | 4 |
| H25 | H19 | 7.425 | 4 |
| H26 | H20 | 8.237 | 4 |
| H26 | H20 | 7.705 | 4 |
| H26 | H20 | 7.550 | 4 |
| H26 | H20 | 7.425 | 4 |
| H23 | H21 | 7.931 | 1 |
| H24 | H22 | 7.931 | 1 |
| H21 | H23 | 8.237 | 4 |
| H21 | H23 | 7.705 | 4 |
| H21 | H23 | 7.550 | 4 |
| H21 | H23 | 7.425 | 4 |
| H22 | H24 | 8.237 | 4 |
| H22 | H24 | 7.705 | 4 |
| H22 | H24 | 7.550 | 4 |
| H22 | H24 | 7.425 | 4 |
| H19 | H25 | 8.237 | 4 |
| H19 | H25 | 7.705 | 4 |
| H19 | H25 | 7.550 | 4 |
| H19 | H25 | 7.425 | 4 |
| H20 | H26 | 8.237 | 4 |
| H20 | H26 | 7.705 | 4 |
| H20 | H26 | 7.550 | 4 |
| H20 | H26 | 7.425 | 4 |
| H18 | H27 | 8.237 | 4 |
| H18 | H27 | 7.705 | 4 |
| H18 | H27 | 7.550 | 4 |
| H18 | H27 | 7.425 | 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
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
7: 2D [1H,13C]-HMBC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
9: 2D [1H,13C]-HMQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
10: 2D [1H,13C]-HSQC SW small
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
