Sinapaldehyde (C11H12O4)
BMRB entry bmse000606
Entry DOI: doi:10.13018/BMSE000606
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000606.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000606.molAll files for
bmse000606Time Domain Data:
bmse000606.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C8 | C5 | 124.568 | 1 |
| C9 | C6 | 148.195 | 1 |
| C10 | C7 | 148.195 | 1 |
| C11 | C8 | 139.247 | 1 |
| C6 | C9 | 106.812 | 1 |
| C7 | C10 | 106.812 | 1 |
| C4 | C11 | 154.475 | 1 |
| C3 | C12 | 154.475 | 1 |
| C1 | C13 | 126.231 | 1 |
| C2 | C14 | 56.225 | 1 |
| C5 | C15 | 56.225 | 1 |
| H25 | H16 | 7.068 | 1 |
| H26 | H17 | 7.068 | 1 |
| H23 | H18 | 7.594 | 1 |
| H22 | H20 | 6.817 | 1 |
| H18 | H21 | 3.822 | 1 |
| H17 | H22 | 3.822 | 1 |
| H16 | H23 | 3.822 | 1 |
| H20 | H24 | 3.822 | 1 |
| H19 | H25 | 3.822 | 1 |
| H21 | H26 | 3.822 | 1 |
| H24 | H27 | 9.599 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
