Spektraris NMR
Avenestergenin-B-2
Common Name: Avenestergenin-B-2
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H52O6/c1-32(2)25-13-16-36(6)26(34(25,4)15-14-27(32)40)17-24(39)30-23-18-33(3,21-38)29(43-31(42)22-11-9-8-10-12-22)20-35(23,5)28(41)19-37(30,36)7/h8-12,21,23,25-30,40-41H,13-20H2,1-7H3/t23-,25-,26+,27-,28-,29-,30-,33-,34-,35-,36+,37+/m0/s1
InChIKey: InChIKey=GQOZPIAGDDOAGV-LOKUDQBYSA-N
Formula: C37H52O6
Molecular Weight: 592.806577
Exact Mass: 592.376389
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) | 27.1 |
| 3 (CH) | 78.8 |
| 4 (C) | 38.9 |
| 5 (CH) | 55.3 |
| 6 (CH2) | 18.4 |
| 7 (CH2) | 32.1 |
| 8 (C) | 40.8 |
| 9 (CH) | 49.8 |
| 10 (C) | 36.8 |
| 11 (CH2) | 38.2 |
| 12 (C) | 211.3 |
| 13 (CH) | 49.3 |
| 14 (C) | 44.7 |
| 15 (CH2) | 35.3 |
| 16 (CH) | 65.9 |
| 17 (C) | 42 |
| 18 (CH) | 39.3 |
| 19 (CH2) | 32.8 |
| 20 (C) | 50.6 |
| 21 (CH) | 74.7 |
| 22 (CH2) | 37.1 |
| 23 (CH3) | 28.1 |
| 24 (CH3) | 15.4 |
| 25 (CH3) | 15.3 |
| 26 (CH3) | 16.3 |
| 27 (CH3) | 20.7 |
| 28 (CH3) | 21.3 |
| 29 (CH3) | 22.3 |
| 30 (CH) | 203.7 |
| 1' (C) | 166.4 |
| 1'' (C) | 130.2 |
| 2'' (CH) | 129.8 |
| 3'' (CH) | 128.3 |
| 4'' (CH) | 133.2 |
| 5'' (CH) | 128.3 |
| 6'' (CH) | 129.8 |
