8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol (C30H50O2)
BMRB entry bmse001113
Entry DOI: doi:10.13018/BMSE001113
Data source: National Magnetic Resonance Facility at Madison - Maria Nesterova, Lawrence J. Clos, Christopher Stancic, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse001113.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse001113.molAll files for
bmse001113Time Domain Data:
bmse001113.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
| Atom ID | Value | Ambiguity Code |
|---|---|---|
| C29 | 38.7837 | 4 |
| C23 | 47.4885 | 1 |
| C27 | 36.8609 | 1 |
| C28 | 39.9873 | 4 |
| C22 | 55.0916 | 1 |
| C14 | 18.3198 | 4 |
| C21 | 138.6967 | 1 |
| C25 | 53.9592 | 1 |
| C11 | 18.3198 | 4 |
| C30 | 37.9953 | 1 |
| C26 | 23.2792 | 4 |
| C16 | 23.3771 | 4 |
| C9 | 25.9853 | 4 |
| C13 | 27.2305 | 4 |
| C17 | 30.6177 | 4 |
| C7 | 16.7652 | 1 |
| C8 | 124.98 | 1 |
| C20 | 39.3443 | 4 |
| C24 | 79.0334 | 1 |
| C5 | 21.2819 | 1 |
| C6 | 23.2231 | 1 |
| C12 | 32.7995 | 4 |
| C15 | 35.1856 | 4 |
| C19 | 39.4195 | 4 |
| C10 | 38.77 | 4 |
| C18 | 69.8126 | 1 |
| C3 | 15.4582 | 4 |
| C4 | 28.1248 | 4 |
| C2 | 15.6199 | 4 |
| C1 | 17.3994 | 4 |
| H82 | 1.5381 | 1 |
| H81 | 0.7436 | 1 |
| H78 | 1.0171 | 4 |
| H77 | 1.0171 | 4 |
| H65 | 1.3818 | 1 |
| H66 | 1.2516 | 4 |
| H80 | 1.2516 | 4 |
| H59 | 1.3558 | 4 |
| H60 | 1.3558 | 4 |
| H69 | 1.3948 | 4 |
| H70 | 1.3948 | 4 |
| H55 | 1.4079 | 4 |
| H56 | 1.4079 | 4 |
| H63 | 1.486 | 4 |
| H64 | 1.486 | 4 |
| H71 | 1.0041 | 1 |
| H72 | 1.0041 | 1 |
| H52 | 1.0041 | 1 |
| H53 | 5.146 | 1 |
| H51 | 0.8999 | 4 |
| H54 | 3.2314 | 1 |
| H76 | 0.965 | 1 |
| H79 | 0.965 | 1 |
| H47 | 0.965 | 1 |
| H46 | 1.1083 | 1 |
| H45 | 1.1083 | 1 |
| H49 | 1.1083 | 1 |
| H48 | 1.5511 | 4 |
| H50 | 1.5511 | 4 |
| H61 | 1.5642 | 4 |
| H62 | 1.5642 | 4 |
| H67 | 1.3948 | 4 |
| H68 | 1.6553 | 4 |
| H75 | 1.6553 | 4 |
| H57 | 3.1923 | 4 |
| H58 | 3.544 | 4 |
| H73 | 0.8087 | 4 |
| H74 | 0.8087 | 4 |
| H39 | 0.8087 | 4 |
| H41 | 1.0041 | 4 |
| H40 | 1.0041 | 4 |
| H44 | 1.0041 | 4 |
| H43 | 0.8217 | 1 |
| H42 | 0.8217 | 1 |
| H36 | 0.8217 | 1 |
| H38 | 0.952 | 1 |
| H37 | 0.952 | 1 |
| H33 | 0.952 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
2: 2D 1H-1H TOCSY
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
3: 1D 13C
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
4: 1D DEPT90
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
5: 1D DEPT135
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
6: 2D 1H-13C HSQC
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
8: 2D 1H-13C HMBC
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
9: 2D 1H-1H COSY
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
10: 2D 1H-13C HSQC-TOCSY-ADIA
Sample: 100mM in Chloroform-d, ref: TMS
Conditions: temperature: 298K
Spectrometer: Bruker Avance III - 500MHz
