Coniferyl Alcohol (C10H12O3)
BMRB entry bmse000602
Entry DOI: doi:10.13018/BMSE000602
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000602.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000602.molAll files for
bmse000602Time Domain Data:
bmse000602.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 | C4 | 128.509 | |
| C7 | C5 | 109.688 | |
| C10 | C6 | 147.732 | |
| C4 | C7 | 119.456 | |
| C9 | C8 | 146.179 | |
| C5 | C9 | 115.473 | |
| C3 | C10 | 128.989 | |
| C2 | C11 | 127.523 | |
| C6 | C12 | 61.751 | |
| C1 | C13 | 55.568 | |
| H23 | H14 | 6.997 | |
| H19 | H15 | 6.797 | |
| H20 | H16 | 6.707 | |
| H18 | H17 | 6.417 | |
| H17 | H18 | 6.180 | |
| H21 | H19 | 4.074 | |
| H22 | H20 | 4.074 | |
| H16 | H21 | 3.779 | |
| H15 | H22 | 3.779 | |
| H14 | H23 | 3.779 |
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
