Spektraris NMR
(20S)-3b-Acetoxy-20-hydroperoxy-30-norlupane
Common Name: (20S)-3b-Acetoxy-20-hydroperoxy-30-norlupane
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H52O4/c1-19(35-33)21-11-14-28(5)17-18-30(7)22(26(21)28)9-10-24-29(6)15-13-25(34-20(2)32)27(3,4)23(29)12-16-31(24,30)8/h19,21-26,33H,9-18H2,1-8H3/t19?,21-,22+,23-,24+,25-,26-,28+,29-,30+,31+/m0/s1
InChIKey: InChIKey=KHDIRIGQBDNIRR-KUIBGPKBSA-N
Formula: C31H52O4
Molecular Weight: 488.743352
Exact Mass: 488.38656
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 : Lupanes; 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) | 38.3 |
| 2 (CH2) | 23.6 |
| 3 (CH) | 81 |
| 4 (C) | 37.7 |
| 5 (CH) | 55.3 |
| 6 (CH2) | 18.1 |
| 7 (CH2) | 34.2 |
| 8 (C) | 40.9 |
| 9 (CH) | 49.9 |
| 10 (C) | 37 |
| 11 (CH2) | 20.8 |
| 12 (CH2) | 27.1 |
| 13 (CH) | 37.3 |
| 14 (C) | 43 |
| 15 (CH2) | 27.1 |
| 16 (CH2) | 40.4 |
| 17 (C) | 42.8 |
| 18 (CH) | 48.5 |
| 19 (CH) | 40.6 |
| 20 (CH) | 83.4 |
| 21 (CH2) | 21.8 |
| 22 (CH2) | 35.2 |
| 23 (CH3) | 27.9 |
| 24 (CH3) | 16.5 |
| 25 (CH3) | 16 |
| 26 (CH3) | 15.9 |
| 27 (CH3) | 14.2 |
| 28 (CH3) | 17.9 |
| 29 (CH3) | 12.4 |
| 3a (C) | 171.2 |
| 3b (CH3) | 21.3 |
