Betulin (C30H50O2)
BMRB entry bmse001296
Entry DOI: doi:10.13018/BMSE001296
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Paulo F. Cobra, John L. Markley
NMR-STAR file:
bmse001296.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse001296.molAll files for
bmse001296Time Domain Data:
bmse001296.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 10mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
| Atom ID | Value | Ambiguity Code |
|---|---|---|
| C1 | 109.6956 | 1 |
| C2 | 19.0573 | 1 |
| C3 | 15.3555 | 4 |
| C4 | 27.9642 | 4 |
| C5 | 16.0987 | 1 |
| C6 | 14.7346 | 1 |
| C7 | 15.9471 | 1 |
| C8 | 25.1487 | 1 |
| C9 | 20.7888 | 1 |
| C10 | 29.1247 | 1 |
| C11 | 18.2711 | 1 |
| C12 | 38.6573 | 1 |
| C13 | 27.352 | 1 |
| C14 | 34.1807 | 1 |
| C15 | 33.9471 | 1 |
| C16 | 26.9998 | 1 |
| C17 | 29.6956 | 1 |
| C18 | 60.5024 | 1 |
| C19 | 150.4797 | 1 |
| C20 | 47.7566 | 1 |
| C21 | 37.2562 | 1 |
| C22 | 55.2363 | 1 |
| C23 | 50.3433 | 1 |
| C24 | 78.9565 | 1 |
| C25 | 48.7038 | 1 |
| C26 | 37.1174 | 4 |
| C27 | 38.8401 | 4 |
| C28 | 40.8723 | 4 |
| C29 | 42.6785 | 4 |
| C30 | 47.7662 | 4 |
| H33 | 4.5853 | 2 |
| H34 | 4.6878 | 2 |
| H35 | 1.6794 | 1 |
| H36 | 1.6794 | 1 |
| H37 | 1.6794 | 1 |
| H38 | 0.7611 | 4 |
| H39 | 0.7611 | 4 |
| H40 | 0.7611 | 4 |
| H41 | 0.9643 | 4 |
| H42 | 0.9643 | 4 |
| H43 | 0.9643 | 4 |
| H44 | 0.8261 | 1 |
| H45 | 0.8261 | 1 |
| H46 | 0.8261 | 1 |
| H47 | 0.9724 | 1 |
| H48 | 0.9724 | 1 |
| H49 | 0.9724 | 1 |
| H50 | 1.0239 | 1 |
| H51 | 1.0239 | 1 |
| H52 | 1.0239 | 1 |
| H53 | 1.0455 | 2 |
| H54 | 1.6387 | 2 |
| H55 | 1.2108 | 2 |
| H56 | 1.4085 | 2 |
| H57 | 1.2108 | 2 |
| H58 | 1.9204 | 2 |
| H59 | 1.3922 | 2 |
| H60 | 1.5223 | 2 |
| H61 | 0.8993 | 2 |
| H62 | 1.6577 | 2 |
| H63 | 1.5981 | 1 |
| H64 | 1.5981 | 1 |
| H65 | 1.3895 | 1 |
| H66 | 1.3895 | 1 |
| H67 | 1.0374 | 2 |
| H68 | 1.85 | 2 |
| H69 | 1.0591 | 2 |
| H70 | 1.6983 | 2 |
| H71 | 1.4058 | 2 |
| H72 | 1.9583 | 2 |
| H73 | 3.322 | 2 |
| H74 | 3.7951 | 2 |
| H75 | 2.3905 | 1 |
| H76 | 1.636 | 1 |
| H77 | 0.6919 | 1 |
| H78 | 1.2662 | 1 |
| H79 | 3.19 | 1 |
| H80 | 1.5949 | 1 |
NMR experiments
1: 1D 1H
Sample: 10mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
2: 2D 1H-1H TOCSY
Sample: 10mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
3: 1D 13C
Sample: 10mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
4: 1D DEPT90
Sample: 10mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
5: 1D DEPT135
Sample: 10mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
6: 2D 1H-13C HSQC
Sample: 10mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
7: 2D 1H-13C HSQC SW small
Sample: 10mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
8: 2D 1H-13C HMBC
Sample: 10mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
9: 2D 1H-1H COSY
Sample: 10mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 10mg in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
