Trans-Cinnamic Acid (C9H8O2)
BMRB entry bmse000124
Entry DOI: doi:10.13018/BMSE000124
Data source: Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000124.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000124.molAll files for
bmse000124Time Domain Data:
bmse000124.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C1 | C1 | 131.689 | 1 |
| C2 | C4 | 132.333 | 3 |
| C3 | C5 | 132.333 | 3 |
| C4 | C2 | 130.414 | 3 |
| C5 | C3 | 130.414 | 3 |
| C6 | C6 | 143.553 | 1 |
| C7 | C7 | 126.83 | 1 |
| C8 | C8 | 137.876 | 1 |
| C9 | C9 | 178.502 | 1 |
| H12 | H12 | 7.404 | 4 |
| H13 | H13 | 7.404 | 4 |
| H14 | H14 | 7.404 | 4 |
| H15 | H15 | 7.61 | 3 |
| H16 | H16 | 7.61 | 3 |
| H17 | H17 | 7.404 | 4 |
| H18 | H18 | 6.507 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
3: 1D 13C
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in D2O, ref: DSS
Conditions: temperature: 298K, pH: 7.4
Spectrometer: Bruker DMX - 400MHz
