Protoporphyrin IX (C34H34N4O4)
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.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse001177.molAll files for
bmse001177Time Domain Data:
bmse001177.zipSample 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 ID | Value | Ambiguity Code |
|---|---|---|
| C23 | 139.6414 | 1 |
| C24 | 139.6414 | 1 |
| C31 | 136.8078 | 1 |
| C19 | 136.8078 | 1 |
| C32 | 136.8078 | 1 |
| C20 | 136.8078 | 1 |
| C26 | 136.8078 | 1 |
| C28 | 136.8078 | 1 |
| C25 | 136.8078 | 1 |
| C27 | 136.8078 | 1 |
| C30 | 136.8078 | 1 |
| C29 | 136.8078 | 1 |
| C9 | 21.1842 | 1 |
| C10 | 21.1842 | 1 |
| C16 | 96.7127 | 4 |
| C17 | 136.8078 | 1 |
| C18 | 136.8078 | 1 |
| C21 | 135.907 | 1 |
| C22 | 135.907 | 1 |
| C13 | 96.7715 | 4 |
| C15 | 97.0498 | 4 |
| C14 | 97.2776 | 4 |
| C5 | 11.1568 | 4 |
| C11 | 36.7867 | 1 |
| C12 | 36.7867 | 1 |
| C6 | 11.176 | 4 |
| C3 | 12.4394 | 4 |
| C4 | 11.1568 | 4 |
| C7 | 129.9229 | 1 |
| C8 | 129.9229 | 1 |
| C33 | 174.0088 | 1 |
| C34 | 174.0088 | 1 |
| C1 | 120.8344 | 1 |
| C2 | 120.8344 | 1 |
| H75 | 4.2846 | 1 |
| H76 | 4.2846 | 1 |
| H73 | 4.2846 | 1 |
| H74 | 4.2846 | 1 |
| H61 | 9.9931 | 4 |
| H62 | 10.045 | 4 |
| H63 | 10.1014 | 4 |
| H69 | 9.9931 | 4 |
| H71 | 3.5532 | 4 |
| H70 | 3.5532 | 4 |
| H55 | 3.5532 | 4 |
| H53 | 3.1449 | 1 |
| H54 | 3.1449 | 1 |
| H65 | 3.1449 | 1 |
| H66 | 3.1449 | 1 |
| H67 | 3.5532 | 4 |
| H68 | 3.5532 | 4 |
| H56 | 3.5532 | 4 |
| H57 | 3.6154 | 4 |
| H58 | 3.6154 | 4 |
| H47 | 3.6154 | 4 |
| H48 | 3.6154 | 4 |
| H49 | 3.6154 | 4 |
| H52 | 3.6154 | 4 |
| H50 | 8.3752 | 1 |
| H51 | 8.3752 | 1 |
| H59 | 6.1751 | 4 |
| H60 | 6.3792 | 4 |
| H43 | 6.1751 | 4 |
| H44 | 6.1751 | 4 |
NMR experiments
1: 1D 1H
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
2: 2D 1H-1H TOCSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
3: 1D 13C
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
4: 1D DEPT90
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
5: 1D DEPT135
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
6: 2D 1H-13C HSQC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
7: 2D 1H-13C HSQC SW small
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
8: 2D 1H-13C HMBC
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
9: 2D 1H-1H COSY
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
