Spektraris NMR
Avenestergenin-B-1
Common Name: Avenestergenin-B-1
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H55NO6/c1-33(2)26-13-16-37(6)27(35(26,4)15-14-28(33)42)17-25(41)31-23-18-34(3,21-40)30(20-36(23,5)29(43)19-38(31,37)7)45-32(44)22-11-9-10-12-24(22)39-8/h9-12,21,23,26-31,39,42-43H,13-20H2,1-8H3/t23-,26-,27+,28-,29-,30-,31-,34-,35-,36-,37+,38+/m0/s1
InChIKey: InChIKey=BDSQKXWXNNYEGV-WXXLIGBMSA-N
Formula: C38H55N1O6
Molecular Weight: 621.847878
Exact Mass: 621.402939
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) | 38.6 |
| 2 (CH2) | 27.1 |
| 3 (CH) | 78.7 |
| 4 (C) | 38.9 |
| 5 (CH) | 55.3 |
| 6 (CH2) | 18.4 |
| 7 (CH2) | 32 |
| 8 (C) | 40.7 |
| 9 (CH) | 49.8 |
| 10 (C) | 36.8 |
| 11 (CH2) | 38.2 |
| 12 (C) | 211.4 |
| 13 (CH) | 49.3 |
| 14 (C) | 44.6 |
| 15 (CH2) | 35.3 |
| 16 (CH) | 65.9 |
| 17 (C) | 42 |
| 18 (CH) | 39.4 |
| 19 (CH2) | 32.8 |
| 20 (C) | 50.6 |
| 21 (CH) | 73.7 |
| 22 (CH2) | 37.1 |
| 23 (CH3) | 28.1 |
| 24 (CH3) | 15.3 |
| 25 (CH3) | 15.4 |
| 26 (CH3) | 16.2 |
| 27 (CH3) | 20.6 |
| 28 (CH3) | 21.3 |
| 29 (CH3) | 22.3 |
| 30 (CH) | 204.2 |
| 1' (C) | 168.3 |
| 1'' (C) | 109.9 |
| 2'' (C) | 152.1 |
| 3'' (CH) | 110.9 |
| 4'' (CH) | 135 |
| 5'' (CH) | 114.7 |
| 6'' (CH) | 132 |
| 2''a (CH3) | 29.6 |
