Spektraris NMR
Avenestergenin-A-1
Common Name: Avenestergenin-A-1
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H57NO7/c1-33(20-40)17-23-31-25(42)16-27-34(2)14-13-28(43)36(4,21-41)26(34)12-15-37(27,5)38(31,6)18-29(44)35(23,3)19-30(33)46-32(45)22-10-8-9-11-24(22)39-7/h8-11,20,22-24,26-31,39,41,43-44H,12-19,21H2,1-7H3/t22?,23-,24?,26+,27+,28-,29-,30-,31-,33-,34-,35-,36-,37+,38+/m0/s1
InChIKey: InChIKey=TZOMMSNDUFPPOI-XSCRJXNWSA-N
Formula: C38H57N1O7
Molecular Weight: 639.863165
Exact Mass: 639.413503
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 |
| 3 (CH) | 73.8 |
| 4 (C) | 42.4 |
| 5 (CH) | 48.2 |
| 6 (CH2) | 18.1 |
| 7 (CH2) | 31.8 |
| 8 (C) | 41 |
| 9 (CH) | 49.9 |
| 10 (C) | 36.9 |
| 11 (CH2) | 38.1 |
| 12 (C) | 211.4 |
| 13 (CH) | 49.3 |
| 14 (C) | 44.5 |
| 15 (CH2) | 35.4 |
| 16 (CH) | 65.3 |
| 17 (C) | 42 |
| 18 (CH) | 39.4 |
| 19 (CH2) | 32.9 |
| 20 (C) | 50.7 |
| 21 (CH) | 74.3 |
| 22 (CH2) | 36.9 |
| 23 (CH2) | 67.4 |
| 24 (CH3) | 21.3 |
| 25 (CH3) | 11.7 |
| 26 (CH3) | 15.8 |
| 27 (CH3) | 16.2 |
| 28 (CH3) | 20.8 |
| 29 (CH3) | 22.7 |
| 30 (CH) | 204.1 |
| 1' (C) | 109.6 |
| 1'' (CH) | 152.3 |
| 2'' (CH) | 111.1 |
| 3'' (CH) | 135.3 |
| 4'' (CH) | 114.8 |
| 5'' (CH) | 132.1 |
| 6'' (CH) | 168.8 |
| 2''a (CH3) | 29.6 |
