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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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Bakuchiol (C18H24O)
BMRB entry bmse001315
Entry DOI: doi:10.13018/BMSE001315
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley
NMR-STAR file: bmse001315.str
NMR-STAR interactive viewer
Structure file (mol/sdf): bmse001315.mol
All files for bmse001315
Time Domain Data: bmse001315.zip
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
| Atom ID | Value | Ambiguity Code |
|---|---|---|
| C1 | 111.8494 | 1 |
| C2 | 17.4888 | 4 |
| C3 | 25.502 | 4 |
| C4 | 22.9787 | 1 |
| C5 | 145.9066 | 1 |
| C6 | 22.8634 | 1 |
| C7 | 124.7073 | 1 |
| C8 | 127.1732 | 1 |
| C9 | 127.1732 | 1 |
| C10 | 115.3347 | 1 |
| C11 | 115.3347 | 1 |
| C12 | 126.4896 | 1 |
| C13 | 40.9305 | 1 |
| C14 | 134.002 | 1 |
| C15 | 130.5455 | 1 |
| C16 | 128.31 | 1 |
| C17 | 156.6454 | 1 |
| C18 | 42.1064 | 1 |
| H20 | 5.0237 | 1 |
| H21 | 5.0237 | 1 |
| H22 | 1.5431 | 4 |
| H23 | 1.5431 | 4 |
| H24 | 1.5431 | 4 |
| H25 | 1.6393 | 4 |
| H26 | 1.6393 | 4 |
| H27 | 1.6393 | 4 |
| H28 | 1.1584 | 1 |
| H29 | 1.1584 | 1 |
| H30 | 1.1584 | 1 |
| H31 | 5.8906 | 1 |
| H32 | 1.8972 | 1 |
| H33 | 1.8972 | 1 |
| H34 | 5.1112 | 1 |
| H35 | 7.2216 | 1 |
| H36 | 7.2216 | 1 |
| H37 | 6.7017 | 1 |
| H38 | 6.7017 | 1 |
| H39 | 6.1973 | 1 |
| H40 | 1.4469 | 1 |
| H41 | 1.4469 | 1 |
| H42 | 6.0534 | 1 |
NMR experiments
1: 1D 1H
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
2: 2D 1H-1H TOCSY
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
3: 1D 13C
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
4: 1D DEPT90
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
5: 1D DEPT135
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
6: 2D 1H-13C HSQC
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
7: 2D 1H-13C HSQC SW small
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
8: 2D 1H-13C HMBC
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
9: 2D 1H-1H COSY
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 5mg in DMSO, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
