Protoporphyrin IX (C34H34N4O4)

Protoporphyrin IX bmse001177 - Data

View large 3D structure

BMRB entry bmse001177

Entry DOI: doi:10.13018/BMSE001177
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse001177.str

NMR-STAR

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Structure file (mol/sdf):

bmse001177.mol

All files for

bmse001177

Time Domain Data:

bmse001177.zip

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Atom IDValueAmbiguity Code
C23139.64141
C24139.64141
C31136.80781
C19136.80781
C32136.80781
C20136.80781
C26136.80781
C28136.80781
C25136.80781
C27136.80781
C30136.80781
C29136.80781
C921.18421
C1021.18421
C1696.71274
C17136.80781
C18136.80781
C21135.9071
C22135.9071
C1396.77154
C1597.04984
C1497.27764
C511.15684
C1136.78671
C1236.78671
C611.1764
C312.43944
C411.15684
C7129.92291
C8129.92291
C33174.00881
C34174.00881
C1120.83441
C2120.83441
H754.28461
H764.28461
H734.28461
H744.28461
H619.99314
H6210.0454
H6310.10144
H699.99314
H713.55324
H703.55324
H553.55324
H533.14491
H543.14491
H653.14491
H663.14491
H673.55324
H683.55324
H563.55324
H573.61544
H583.61544
H473.61544
H483.61544
H493.61544
H523.61544
H508.37521
H518.37521
H596.17514
H606.37924
H436.17514
H446.17514

NMR experiments

1: 1D 1H
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #1: 1D 1H
Download time domain data: bmse001177_1.zip

2: 2D 1H-1H TOCSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #2: 2D 1H-1H TOCSY
Download time domain data: bmse001177_2.zip

3: 1D 13C
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #3: 1D 13C
Download time domain data: bmse001177_3.zip

4: 1D DEPT90
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #4: 1D DEPT90
Download time domain data: bmse001177_4.zip

5: 1D DEPT135
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #5: 1D DEPT135
Download time domain data: bmse001177_5.zip

6: 2D 1H-13C HSQC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #6: 2D 1H-13C HSQC
Download time domain data: bmse001177_6.zip

7: 2D 1H-13C HSQC SW small
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Download time domain data: bmse001177_7.zip

8: 2D 1H-13C HMBC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #8: 2D 1H-13C HMBC
Download time domain data: bmse001177_8.zip

9: 2D 1H-1H COSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz

Spectrum for experiment #9: 2D 1H-1H COSY
Download time domain data: bmse001177_9.zip

10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM 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: bmse001177_10.zip