2-hexenal (C6H10O)
BMRB entry bmse000536
Entry DOI: doi:10.13018/BMSE000536
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000536.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000536.molAll files for
bmse000536Time Domain Data:
bmse000536.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C2 | C2 | 23.779 | 1 |
| C3 | C3 | 37.356 | 1 |
| C1 | C4 | 16.294 | 1 |
| C4 | C5 | 161.526 | 1 |
| C5 | C6 | 135.775 | 1 |
| C6 | C7 | 196.914 | 1 |
| H11 | H8 | 1.548 | 1 |
| H12 | H9 | 1.548 | 1 |
| H13 | H10 | 2.327 | 1 |
| H14 | H11 | 2.327 | 1 |
| H9 | H12 | 0.973 | 1 |
| H8 | H13 | 0.973 | 1 |
| H10 | H14 | 0.973 | 1 |
| H15 | H15 | 6.859 | 1 |
| H16 | H16 | 6.129 | 1 |
| H17 | H17 | 9.513 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
