4-isopropylbenzyl Alcohol (C10H14O)
BMRB entry bmse000599
Entry DOI: doi:10.13018/BMSE000599
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000599.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000599.molAll files for
bmse000599Time Domain Data:
bmse000599.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 - 400MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C8 | C2 | 33.877 | 1 |
| C10 | C3 | 148.510 | 4 |
| C10 | C3 | 138.310 | 4 |
| C1 | C4 | 24.021 | 1 |
| C2 | C5 | 24.021 | 1 |
| C5 | C6 | 127.208 | 4 |
| C5 | C6 | 126.659 | 4 |
| C6 | C7 | 127.208 | 4 |
| C6 | C7 | 126.659 | 4 |
| C9 | C8 | 148.510 | 4 |
| C9 | C8 | 138.310 | 4 |
| C3 | C9 | 127.208 | 4 |
| C3 | C9 | 126.659 | 4 |
| C4 | C10 | 127.208 | 4 |
| C4 | C10 | 126.659 | 4 |
| C7 | C11 | 65.311 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000599/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000599/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000599/nmr/set01/spectra/1H_13C_HMBC.png)