Spektraris NMR
3b-Acetoxy-11a-hydroperoxyursan-12-one
Common Name: 3b-Acetoxy-11a-hydroperoxyursan-12-one
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H52O5/c1-18-10-13-29(6)16-17-31(8)24(23(29)19(18)2)25(34)26(37-35)27-30(7)14-12-22(36-20(3)33)28(4,5)21(30)11-15-32(27,31)9/h18-19,21-24,26-27,35H,10-17H2,1-9H3/t18-,19+,21+,22+,23+,24?,26-,27-,29-,30+,31-,32-/m1/s1
InChIKey: InChIKey=UMLOMKCBVQTPOG-APUOBRKJSA-N
Formula: C32H52O5
Molecular Weight: 516.753493
Exact Mass: 516.381475
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 (CH2) | 39.4 |
| 2 (CH2) | 23.5 |
| 3 (CH) | 80.3 |
| 4 (C) | 38 |
| 5 (CH) | 55.4 |
| 6 (CH2) | 17.9 |
| 7 (CH2) | 34.8 |
| 8 (C) | 44.3 |
| 9 (CH) | 51.6 |
| 10 (C) | 37.9 |
| 11 (CH) | 87.1 |
| 12 (C) | 212.7 |
| 13 (CH) | 51.1 |
| 14 (C) | 41.4 |
| 15 (CH2) | 26.5 |
| 16 (CH2) | 28.9 |
| 17 (C) | 32.1 |
| 18 (CH) | 42.8 |
| 19 (CH) | 41.2 |
| 20 (CH) | 39.1 |
| 21 (CH2) | 30.1 |
| 22 (CH2) | 41.5 |
| 23 (CH3) | 28.2 |
| 24 (CH3) | 16.9 |
| 25 (CH3) | 17.5 |
| 26 (CH3) | 20.2 |
| 27 (CH3) | 27.8 |
| 28 (CH3) | 29.4 |
| 29 (CH3) | 18.7 |
| 30 (CH3) | 21.3 |
| 3a (C) | 170.9 |
| 3b (CH3) | 21.3 |
