Purpurin (C14H8O5)

Purpurin bmse001322 - Data

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BMRB entry bmse001322

Entry DOI: doi:10.13018/BMSE001322
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley

NMR-STAR file:

bmse001322.str

NMR-STAR

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Structure file (mol/sdf):

bmse001322.mol

All files for

bmse001322

Time Domain Data:

bmse001322.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C1133.83764
C2134.85064
C3126.94434
C4127.044
C5110.28181
C6132.82634
C7134.2054
C8154.36014
C9161.18734
C10106.63914
C11112.60034
C12184.29684
C13187.194
C14147.21834
H207.87414
H217.91194
H228.40671
H238.40671
H246.88761

NMR experiments

1: 1D 1H
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001322_1.zip

2: 2D 1H-1H TOCSY
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001322_2.zip

3: 1D 13C
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001322_3.zip

4: 1D DEPT90
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001322_4.zip

5: 1D DEPT135
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001322_5.zip

6: 2D 1H-13C HSQC
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001322_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001322_7.zip

8: 2D 1H-13C HMBC
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001322_8.zip

9: 2D 1H-1H COSY
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001322_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 5mg in Methanol-d4, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #10: 2D 1H-13C HSQC-TOCSY-ADIA
Download time domain data: bmse001322_10.zip