Spektraris NMR
3b-Acetoxy-12b,13b-epoxy-11r-hydroperoxyursane
Common Name: 3b-Acetoxy-12b,13b-epoxy-11r-hydroperoxyursane
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H52O5/c1-18-10-13-28(6)16-17-31(9)30(8)15-11-21-27(4,5)22(35-20(3)33)12-14-29(21,7)25(30)23(37-34)26-32(31,36-26)24(28)19(18)2/h18-19,21-26,34H,10-17H2,1-9H3/t18-,19+,21+,22+,23+,24-,25-,26-,28-,29+,30-,31+,32-/m1/s1
InChIKey: InChIKey=MTHXIZRKFSBBNW-PHPDFNEXSA-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) | 38.2 |
| 2 (CH2) | 23.6 |
| 3 (CH) | 80.8 |
| 4 (C) | 38 |
| 5 (CH) | 55.2 |
| 6 (CH2) | 17.6 |
| 7 (CH2) | 34 |
| 8 (C) | 40.8 |
| 9 (CH) | 50.6 |
| 10 (C) | 37.9 |
| 11 (CH) | 79.8 |
| 12 (CH) | 57.1 |
| 13 (C) | 64.7 |
| 14 (C) | 40.6 |
| 15 (CH2) | 25.4 |
| 16 (CH2) | 28.2 |
| 17 (C) | 35 |
| 18 (CH) | 57.7 |
| 19 (CH) | 39.3 |
| 20 (CH) | 39.5 |
| 21 (CH2) | 31.4 |
| 22 (CH2) | 41.6 |
| 23 (CH3) | 28 |
| 24 (CH3) | 16.4 |
| 25 (CH3) | 17.2 |
| 26 (CH3) | 22.2 |
| 27 (CH3) | 19.2 |
| 28 (CH3) | 28.5 |
| 29 (CH3) | 17.8 |
| 30 (CH3) | 20.8 |
| 3a (C) | 171.2 |
| 3b (CH3) | 21.3 |
