Bilirubin (C33H36N4O6)
BMRB entry bmse000627
Entry DOI: doi:10.13018/BMSE000627
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000627.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000627.molAll files for
bmse000627Time Domain Data:
bmse000627.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C15 | C11 | 24.117 | 1 |
| C28 | C12 | 131.965 | 1 |
| C29 | C13 | 131.207 | 1 |
| C22 | C14 | 124.617 | 4 |
| C23 | C15 | 123.949 | 4 |
| C17 | C16 | 120.261 | 1 |
| C18 | C17 | 120.047 | 1 |
| C24 | C18 | 128.669 | 1 |
| C25 | C19 | 127.920 | 1 |
| C9 | C20 | 19.719 | 1 |
| C10 | C21 | 19.719 | 1 |
| C4 | C22 | 9.751 | 4 |
| C5 | C23 | 9.732 | 4 |
| C11 | C24 | 34.694 | 1 |
| C12 | C25 | 34.648 | 1 |
| C13 | C26 | 100.525 | 1 |
| C14 | C27 | 99.618 | 1 |
| C26 | C28 | 123.702 | 4 |
| C27 | C29 | 122.845 | 4 |
| C16 | C30 | 122.707 | 4 |
| C20 | C31 | 142.458 | 1 |
| C30 | C32 | 174.446 | 1 |
| C31 | C33 | 174.433 | 1 |
| C19 | C34 | 124.617 | 4 |
| C21 | C35 | 140.855 | 1 |
| C33 | C36 | 171.814 | 1 |
| C32 | C37 | 170.879 | 1 |
| C3 | C38 | 9.638 | 4 |
| C7 | C39 | 127.867 | 1 |
| C6 | C40 | 9.620 | 4 |
| C8 | C41 | 127.576 | 1 |
| C1 | C42 | 122.545 | 1 |
| C2 | C43 | 117.585 | 1 |
| H72 | H44 | 3.990 | 1 |
| H73 | H45 | 3.990 | 1 |
| H62 | H48 | 2.423 | 1 |
| H63 | H49 | 2.423 | 1 |
| H64 | H50 | 2.423 | 1 |
| H65 | H51 | 2.423 | 1 |
| H52 | H52 | 2.163 | 4 |
| H51 | H53 | 2.033 | 4 |
| H53 | H54 | 1.999 | 4 |
| H54 | H55 | 1.933 | 4 |
| H56 | H56 | 2.163 | 4 |
| H55 | H57 | 2.033 | 4 |
| H66 | H58 | 1.933 | 4 |
| H67 | H59 | 1.933 | 4 |
| H68 | H60 | 1.933 | 4 |
| H69 | H61 | 1.933 | 4 |
| H70 | H62 | 6.092 | 1 |
| H71 | H63 | 6.092 | 1 |
| H49 | H66 | 1.999 | 4 |
| H48 | H67 | 1.933 | 4 |
| H50 | H68 | 2.163 | 4 |
| H60 | H69 | 6.823 | 1 |
| H59 | H70 | 2.033 | 4 |
| H58 | H71 | 1.999 | 4 |
| H57 | H72 | 1.933 | 4 |
| H61 | H73 | 6.581 | 1 |
| H44 | H76 | 6.211 | 4 |
| H45 | H77 | 5.629 | 4 |
| H46 | H78 | 5.297 | 4 |
| H47 | H79 | 6.211 | 4 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 1D 13C
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in DMSO, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
