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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Madecassic Acid (C30H48O6)
BMRB entry bmse001309
Entry DOI: doi:10.13018/BMSE001309
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley
NMR-STAR file: bmse001309.str
NMR-STAR interactive viewer
Structure file (mol/sdf): bmse001309.mol
All files for bmse001309
Time Domain Data: bmse001309.zip
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
| Atom ID | Value | Ambiguity Code |
|---|---|---|
| C1 | 21.14 | 1 |
| C2 | 17.0704 | 1 |
| C3 | 18.2986 | 1 |
| C4 | 15.0461 | 1 |
| C5 | 18.1498 | 1 |
| C6 | 23.4201 | 1 |
| C7 | 124.7973 | 1 |
| C8 | 23.0137 | 1 |
| C9 | 36.4088 | 4 |
| C10 | 30.2668 | 4 |
| C11 | 23.8788 | 4 |
| C12 | 27.4872 | 4 |
| C13 | 49.1818 | 1 |
| C14 | 39.6223 | 1 |
| C15 | 63.6758 | 1 |
| C16 | 38.4935 | 1 |
| C17 | 38.3243 | 1 |
| C18 | 137.7031 | 1 |
| C19 | 65.9252 | 1 |
| C20 | 67.4457 | 4 |
| C21 | 47.326 | 1 |
| C22 | 52.4776 | 1 |
| C23 | 46.871 | 1 |
| C24 | 75.6839 | 4 |
| C25 | 178.404 | 4 |
| C26 | 36.8559 | 4 |
| C27 | 38.5436 | 4 |
| C28 | 42.166 | 4 |
| C29 | 43.1519 | 4 |
| C30 | 46.5485 | 4 |
| H37 | 0.9035 | 1 |
| H38 | 0.9035 | 1 |
| H39 | 0.9035 | 1 |
| H40 | 0.8234 | 1 |
| H41 | 0.8234 | 1 |
| H42 | 0.8234 | 1 |
| H43 | 1.2729 | 1 |
| H44 | 1.2729 | 1 |
| H45 | 1.2729 | 1 |
| H46 | 0.9079 | 1 |
| H47 | 0.9079 | 1 |
| H48 | 0.9079 | 1 |
| H49 | 0.9836 | 1 |
| H50 | 0.9836 | 1 |
| H51 | 0.9836 | 1 |
| H52 | 0.9836 | 1 |
| H53 | 0.9836 | 1 |
| H54 | 0.9836 | 1 |
| H55 | 5.1572 | 1 |
| H56 | 1.9138 | 1 |
| H57 | 1.9138 | 1 |
| H58 | 1.264 | 4 |
| H59 | 1.4242 | 4 |
| H60 | 1.5086 | 4 |
| H61 | 1.5557 | 4 |
| H62 | 0.9614 | 4 |
| H63 | 1.5132 | 4 |
| H64 | 1.8559 | 4 |
| H65 | 1.8871 | 4 |
| H66 | 0.7072 | 2 |
| H67 | 1.7129 | 2 |
| H68 | 1.3776 | 2 |
| H69 | 1.5505 | 2 |
| H70 | 3.194 | 2 |
| H71 | 3.364 | 2 |
| H72 | 0.9219 | 1 |
| H73 | 1.3043 | 1 |
| H74 | 4.2337 | 1 |
| H75 | 3.4989 | 1 |
| H76 | 1.5138 | 1 |
| H77 | 2.111 | 1 |
| H78 | 1.1472 | 1 |
| H79 | 3.1041 | 1 |
NMR experiments
1: 1D 1H
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
2: 2D 1H-1H TOCSY
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
3: 1D 13C
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
4: 1D DEPT90
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
5: 1D DEPT135
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
6: 2D 1H-13C HSQC
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
7: 2D 1H-13C HSQC SW small
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
8: 2D 1H-13C HMBC
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
9: 2D 1H-1H COSY
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 10mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
