Spektraris NMR
21,23-epoxy-3a,7a,21,24,25-pentaacetoxy-4a,4b,8b-trimethyl-14,18-cyclo-5a, 13a, 14a, 17a-cholestane,
Common Name: 21,23-epoxy-3a,7a,21,24,25-pentaacetoxy-4a,4b,8b-trimethyl-14,18-cyclo-5a, 13a, 14a, 17a-cholestane,
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H60O11/c1-21(41)46-31-14-15-37(10)29-13-16-39-20-40(39,38(29,11)32(47-22(2)42)19-30(37)35(31,6)7)17-12-27(39)26-18-28(50-34(26)49-24(4)44)33(48-23(3)43)36(8,9)51-25(5)45/h26-34H,12-20H2,1-11H3/t26?,27-,28?,29+,30-,31+,32+,33?,34?,37+,38-,39+,40+/m0/s1
InChIKey: InChIKey=MPUXRIPOXUIXNC-VOIMSNRLSA-N
Formula: C40H60O11
Molecular Weight: 716.899335
Exact Mass: 716.413563
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Harding, W.W., Jacobs, H., McLean, S., Reynolds, W.F. Magn Reson Chem (2001) 39, 719-22
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloapotirucallanes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (CH2) | 33.9 |
| 2 (CH2) | 22.5 |
| 3 (CH) | 77.9 |
| 4 (C) | 36.1 |
| 5 (CH) | 42.3 |
| 6 (CH2) | 23.1 |
| 7 (CH) | 76.1 |
| 8 (C) | 38.1 |
| 9 (CH) | 45.1 |
| 10 (C) | 37.1 |
| 11 (CH2) | 16.7 |
| 12 (CH2) | 26.6 |
| 13 (C) | 28.4 |
| 14 (C) | 36.6 |
| 15 (CH2) | 26.2 |
| 16 (CH2) | 26.2 |
| 17 (CH) | 47.9 |
| 18 (CH2) | 15.2 |
| 19 (CH3) | 15.8 |
| 20 (CH) | 48.3 |
| 21 (CH) | 101 |
| 22 (CH2) | 32.2 |
| 23 (CH) | 76.5 |
| 24 (CH) | 74.8 |
| 25 (C) | 83 |
| 26 (CH3) | 22.8 |
| 27 (CH3) | 23.5 |
| 28 (CH3) | 27.6 |
| 29 (CH3) | 21.6 |
| 30 (CH3) | 19.7 |
| 3a (C) | 170 |
| 3b (CH3) | 21.3 |
| 7a (C) | 170.5 |
| 7b (CH3) | 21.5 |
| 21a (C) | 170.1 |
| 21b (CH3) | 20.9 |
| 24a (C) | 170.4 |
| 24b (CH3) | 21.5 |
| 25a (C) | 170.6 |
| 25b (CH3) | 22.5 |
