Coniferin (C16H22O8)
BMRB entry bmse000608
Entry DOI: doi:10.13018/BMSE000608
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000608.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000608.molAll files for
bmse000608Time Domain Data:
bmse000608.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 |
|---|---|---|---|
| C14 | C9 | 77.013 | 4 |
| C14 | C9 | 76.85 | 4 |
| C14 | C9 | 69.629 | 4 |
| C13 | C10 | 77.013 | 4 |
| C13 | C10 | 76.85 | 4 |
| C13 | C10 | 69.629 | 4 |
| C15 | C11 | 73.185 | 1 |
| C12 | C12 | 77.013 | 4 |
| C12 | C12 | 76.85 | 4 |
| C12 | C12 | 69.629 | 4 |
| C16 | C13 | 99.958 | 1 |
| C8 | C14 | 61.586 | 4 |
| C8 | C14 | 60.636 | 4 |
| C10 | C15 | 145.966 | 1 |
| C11 | C16 | 148.998 | 1 |
| C5 | C17 | 115.177 | 1 |
| C7 | C18 | 109.795 | 1 |
| C4 | C19 | 118.995 | 1 |
| C9 | C20 | 130.961 | 1 |
| C3 | C21 | 128.978 | 4 |
| C3 | C21 | 128.384 | 4 |
| C1 | C22 | 55.599 | 1 |
| C1 | C22 | 55.588 | 1 |
| C2 | C23 | 128.978 | 4 |
| C2 | C23 | 128.384 | 4 |
| C6 | C24 | 61.586 | 4 |
| C6 | C24 | 60.636 | 4 |
| H39 | H25 | 3.267 | |
| H39 | H25 | 3.156 | |
| H38 | H26 | 3.267 | |
| H38 | H26 | 3.156 | |
| H37 | H28 | 3.267 | |
| H37 | H28 | 3.156 | |
| H41 | H29 | 4.885 | |
| H35 | H30 | 4.094 | |
| H35 | H30 | 3.661 | |
| H35 | H30 | 3.444 | |
| H36 | H31 | 4.094 | |
| H36 | H31 | 3.661 | |
| H36 | H31 | 3.444 | |
| H31 | H36 | 7.013 | |
| H34 | H37 | 7.058 | |
| H30 | H38 | 6.889 | |
| H29 | H39 | 6.468 | |
| H29 | H39 | 6.281 | |
| H26 | H40 | 3.781 | |
| H27 | H41 | 3.781 | |
| H25 | H42 | 3.781 | |
| H28 | H43 | 6.468 | |
| H28 | H43 | 6.281 | |
| H32 | H44 | 4.094 | |
| H32 | H44 | 3.661 | |
| H32 | H44 | 3.444 | |
| H33 | H45 | 4.094 | |
| H33 | H45 | 3.661 | |
| H33 | H45 | 3.444 |
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
