Spektraris NMR
3b-Acetoxy-1b,11a-epidioxy-12-ursene
Common Name: 3b-Acetoxy-1b,11a-epidioxy-12-ursene
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H50O4/c1-18-10-12-29(6)14-15-30(7)21(26(29)19(18)2)16-22-27-31(30,8)13-11-23-28(4,5)24(34-20(3)33)17-25(36-35-22)32(23,27)9/h16,18-19,22-27H,10-15,17H2,1-9H3/t18-,19+,22-,23+,24+,25-,26+,27+,29-,30-,31-,32-/m1/s1
InChIKey: InChIKey=POHSXZIZHBZVSD-NXNURLMYSA-N
Formula: C32H50O4
Molecular Weight: 498.738206
Exact Mass: 498.37091
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Chiang, Y.M., Kuo, Y.H. J Nat Prod (2001) 64, 436-9
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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 (CH) | 90.4 |
| 2 (CH2) | 27 |
| 3 (CH) | 78.5 |
| 4 (C) | 37.8 |
| 5 (CH) | 50.5 |
| 6 (CH2) | 17.4 |
| 7 (CH2) | 33 |
| 8 (C) | 39.1 |
| 9 (CH) | 51 |
| 10 (C) | 36.5 |
| 11 (CH) | 77.7 |
| 12 (CH) | 120.3 |
| 13 (C) | 147.5 |
| 14 (C) | 43.2 |
| 15 (CH2) | 26.7 |
| 16 (CH2) | 27.9 |
| 17 (C) | 34 |
| 18 (CH) | 59.6 |
| 19 (CH) | 39.5 |
| 20 (CH) | 39.6 |
| 21 (CH2) | 31.1 |
| 22 (CH2) | 41.2 |
| 23 (CH3) | 27.8 |
| 24 (CH3) | 17.1 |
| 25 (CH3) | 14.3 |
| 26 (CH3) | 17.1 |
| 27 (CH3) | 23.5 |
| 28 (CH3) | 28.8 |
| 29 (CH3) | 17.4 |
| 30 (CH3) | 21.1 |
| 3a (C) | 170.4 |
| 3b (CH3) | 21.2 |
