Ellipticine (C17H14N2)

Ellipticine bmse001340 - Data

View large 3D structure

BMRB entry bmse001340

Entry DOI: doi:10.13018/BMSE001340
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001340.str

NMR-STAR

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Structure file (mol/sdf):

bmse001340.mol

All files for

bmse001340

Time Domain Data:

bmse001340.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C114.36921
C211.98241
C3119.1914
C4127.13734
C5123.83524
C6110.70674
C7115.89971
C8140.51881
C9149.72571
C10128.0661
C11132.47291
C12108.04251
C13123.13521
C14121.97481
C15142.67591
C16123.39021
C17140.54861
H203.25561
H213.25561
H223.25561
H232.78651
H242.78651
H252.78651
H267.26334
H277.52674
H287.56264
H298.37064
H307.90971
H318.41881
H329.69011

NMR experiments

1: 1D 1H
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001340_1.zip

2: 2D 1H-1H TOCSY
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001340_2.zip

3: 1D 13C
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001340_3.zip

4: 1D DEPT90
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001340_4.zip

5: 1D DEPT135
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001340_5.zip

6: 2D 1H-13C HSQC
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001340_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001340_7.zip

8: 2D 1H-13C HMBC
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001340_8.zip

9: 2D 1H-1H COSY
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001340_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001340_10.zip