Harmalol (C12H12N2O)

View large 3D structure

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.str

NMR-STAR

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Structure file (mol/sdf):

bmse000988.mol

All files for

bmse000988

Time Domain Data:

bmse000988.zip

View 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 IDAuthor NomenclatureValueAmbiguity Code
C10C4159.0784
C10C4142.8974
C10C4125.0924
C10C4124.6504
C10C4117.9734
C4C518.8571
C12C6159.0784
C12C6142.8974
C12C6125.0924
C12C6124.6504
C12C6117.9734
C9C7159.0784
C9C7142.8974
C9C7125.0924
C9C7124.6504
C9C7117.9734
C5C841.2871
C7C9159.0784
C7C9142.8974
C7C9125.0924
C7C9124.6504
C7C9117.9734
C11C10159.0784
C11C10142.8974
C11C10125.0924
C11C10124.6504
C11C10117.9734
C3C11122.9474
C3C11114.1624
C6C1295.9881
C1C1318.1761
C2C14122.9474
C2C14114.1624
C8C15164.4271
H21H163.1271
H22H173.1271
H23H183.8131
H24H193.8131
H20H227.5824
H20H226.7634
H25H236.8681
H16H242.6671
H17H252.6671
H18H262.6671
H19H277.5824
H19H276.7634

NMR experiments

1: 1D 1H
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 1
Download time domain data: bmse000988_1.zip

2: 2D [1H,1H]-TOCSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 2
Download time domain data: bmse000988_2.zip

3: 1D 13C
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 3
Download time domain data: bmse000988_3.zip

4: 1D DEPT90
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 4
Download time domain data: bmse000988_4.zip

5: 1D DEPT135
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 5
Download time domain data: bmse000988_5.zip

6: 2D [1H,13C]-HSQC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 6
Download time domain data: bmse000988_6.zip

7: 2D [1H,13C]-HMBC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 7
Download time domain data: bmse000988_7.zip

8: 2D [1H,1H]-COSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 8
Download time domain data: bmse000988_8.zip

9: 2D [1H,13C]-HMQC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 9
Download time domain data: bmse000988_9.zip

10: 2D [1H,13C]-HSQC SW small
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 10
Download time domain data: bmse000988_10.zip