Spektraris NMR
Avenestergenin-A-2
Common Name: Avenestergenin-A-2
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H52O7/c1-32(20-38)17-23-30-24(40)16-26-33(2)14-13-27(41)35(4,21-39)25(33)12-15-36(26,5)37(30,6)18-28(42)34(23,3)19-29(32)44-31(43)22-10-8-7-9-11-22/h7-11,20,23,25-30,39,41-42H,12-19,21H2,1-6H3/t23-,25+,26+,27-,28-,29-,30-,32-,33-,34-,35-,36+,37+/m0/s1
InChIKey: InChIKey=JRDPVKHVHJVBRF-CQBMYXMGSA-N
Formula: C37H52O7
Molecular Weight: 608.805982
Exact Mass: 608.371304
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Begley M.J., Crombie L., Crombie W.M.L., Whiting D.A. J Chem Soc, Perkin Trans 1 (1986) 0, 1905
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) | 38.7 |
| 2 (CH2) | 26.8 |
| 3 (CH) | 74.6 |
| 4 (C) | 42.3 |
| 5 (CH) | 48.8 |
| 6 (CH2) | 18.3 |
| 7 (CH2) | 31.8 |
| 8 (C) | 40.9 |
| 9 (CH) | 49.9 |
| 10 (C) | 36.8 |
| 11 (CH2) | 38 |
| 12 (C) | 211.2 |
| 13 (CH) | 49.4 |
| 14 (C) | 44.7 |
| 15 (CH2) | 35.4 |
| 16 (CH) | 65.7 |
| 17 (C) | 42 |
| 18 (CH) | 39.3 |
| 19 (CH2) | 32.9 |
| 20 (C) | 50.6 |
| 21 (CH) | 75 |
| 22 (CH2) | 37 |
| 23 (CH2) | 67.4 |
| 24 (CH3) | 11.6 |
| 25 (CH3) | 15.8 |
| 26 (CH3) | 16.3 |
| 27 (CH3) | 20.7 |
| 28 (CH3) | 21.4 |
| 29 (CH3) | 22.5 |
| 30 (CH) | 203.7 |
| 1' (C) | 166.7 |
| 1'' (C) | 130.1 |
| 2'' (CH) | 129.8 |
| 3'' (CH) | 128.6 |
| 4'' (CH) | 133.3 |
| 5'' (CH) | 128.6 |
| 6'' (CH) | 129.8 |
