Sinapyl Alcohol (C11H14O4)
BMRB entry bmse000612
Entry DOI: doi:10.13018/BMSE000612
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000612.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000612.molAll files for
bmse000612Time Domain Data:
bmse000612.zipSample 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 | 127.868 | 1 |
| C9 | C6 | 148.487 | 1 |
| C10 | C7 | 148.487 | 1 |
| C7 | C8 | 104.218 | 1 |
| C6 | C9 | 104.218 | 1 |
| C11 | C10 | 135.623 | 1 |
| C4 | C11 | 129.653 | 4 |
| C3 | C12 | 128.386 | 4 |
| C5 | C13 | 62.128 | 1 |
| C1 | C14 | 56.391 | 1 |
| C2 | C15 | 56.380 | 1 |
| H27 | H16 | 6.680 | 1 |
| H26 | H17 | 6.680 | 1 |
| H23 | H18 | 6.414 | 4 |
| H22 | H19 | 6.219 | 4 |
| H24 | H20 | 4.083 | 1 |
| H25 | H21 | 4.083 | 1 |
| H16 | H23 | 3.762 | 1 |
| H18 | H24 | 3.762 | 1 |
| H17 | H25 | 3.762 | 1 |
| H21 | H26 | 3.762 | 1 |
| H20 | H27 | 3.762 | 1 |
| H19 | H28 | 3.762 | 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
