Harmalol (C12H12N2O)
BMRB entry bmse000988
Entry DOI: doi:10.13018/BMSE000988
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000988.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000988.molAll files for
bmse000988Time Domain Data:
bmse000988.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C10 | C4 | 159.078 | 4 |
| C10 | C4 | 142.897 | 4 |
| C10 | C4 | 125.092 | 4 |
| C10 | C4 | 124.650 | 4 |
| C10 | C4 | 117.973 | 4 |
| C4 | C5 | 18.857 | 1 |
| C12 | C6 | 159.078 | 4 |
| C12 | C6 | 142.897 | 4 |
| C12 | C6 | 125.092 | 4 |
| C12 | C6 | 124.650 | 4 |
| C12 | C6 | 117.973 | 4 |
| C9 | C7 | 159.078 | 4 |
| C9 | C7 | 142.897 | 4 |
| C9 | C7 | 125.092 | 4 |
| C9 | C7 | 124.650 | 4 |
| C9 | C7 | 117.973 | 4 |
| C5 | C8 | 41.287 | 1 |
| C7 | C9 | 159.078 | 4 |
| C7 | C9 | 142.897 | 4 |
| C7 | C9 | 125.092 | 4 |
| C7 | C9 | 124.650 | 4 |
| C7 | C9 | 117.973 | 4 |
| C11 | C10 | 159.078 | 4 |
| C11 | C10 | 142.897 | 4 |
| C11 | C10 | 125.092 | 4 |
| C11 | C10 | 124.650 | 4 |
| C11 | C10 | 117.973 | 4 |
| C3 | C11 | 122.947 | 4 |
| C3 | C11 | 114.162 | 4 |
| C6 | C12 | 95.988 | 1 |
| C1 | C13 | 18.176 | 1 |
| C2 | C14 | 122.947 | 4 |
| C2 | C14 | 114.162 | 4 |
| C8 | C15 | 164.427 | 1 |
| H21 | H16 | 3.127 | 1 |
| H22 | H17 | 3.127 | 1 |
| H23 | H18 | 3.813 | 1 |
| H24 | H19 | 3.813 | 1 |
| H20 | H22 | 7.582 | 4 |
| H20 | H22 | 6.763 | 4 |
| H25 | H23 | 6.868 | 1 |
| H16 | H24 | 2.667 | 1 |
| H17 | H25 | 2.667 | 1 |
| H18 | H26 | 2.667 | 1 |
| H19 | H27 | 7.582 | 4 |
| H19 | H27 | 6.763 | 4 |
NMR experiments
1: 1D 1H
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000988/nmr/set01/spectra/HH_TOCSY/00.png)
3: 1D 13C
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000988/nmr/set01/spectra/1H_13C_HSQC/00.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000988/nmr/set01/spectra/1H_13C_HMBC/00.png)
8: 2D [1H,1H]-COSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000988/nmr/set01/spectra/HH_COSY/00.png)
9: 2D [1H,13C]-HMQC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #9: 2D [1H,13C]-HMQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000988/nmr/set01/spectra/1H_13C_HMQC/00.png)
10: 2D [1H,13C]-HSQC SW small
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #10: 2D [1H,13C]-HSQC SW small](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000988/nmr/set01/spectra/1H_13C_HSQC_SW_small/00.png)