Spektraris NMR
Astraverrucin III
Common Name: Astraverrucin III
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H62O11/c1-19(40)46-28-26(43)22(17-39)47-31(27(28)44)48-24-10-12-38-18-37(38)14-13-34(6)30(36(8)11-9-25(49-36)33(4,5)45)21(42)16-35(34,7)23(37)15-20(41)29(38)32(24,2)3/h20-31,39,41-45H,9-18H2,1-8H3/t20-,21-,22+,23-,24-,25-,26+,27+,28-,29-,30-,31-,34+,35-,36+,37-,38+/m0/s1
InChIKey: InChIKey=NIPOOHDDUAPIFF-SDFQJENMSA-N
Formula: C38H62O11
Molecular Weight: 694.893745
Exact Mass: 694.429213
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Mamedova, R.P., Isaev, M.I. Chem Nat Compd (2004) 40, 303-57
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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) | 32.3 |
| 2 (CH2) | 30.1 |
| 3 (CH) | 89.3 |
| 4 (C) | 42.6 |
| 5 (CH) | 54 |
| 6 (CH) | 67.9 |
| 7 (CH2) | 38.6 |
| 8 (CH) | 47 |
| 9 (C) | 20.9 |
| 10 (C) | 29.5 |
| 11 (CH2) | 26.2 |
| 12 (CH2) | 33.3 |
| 13 (C) | 45 |
| 14 (C) | 46.1 |
| 15 (CH2) | 46.6 |
| 16 (CH) | 73.7 |
| 17 (CH) | 58.3 |
| 18 (CH3) | 21.5 |
| 19 (CH2) | 30.5 |
| 20 (C) | 87.2 |
| 21 (CH3) | 27.1 |
| 22 (CH2) | 34.9 |
| 23 (CH2) | 26.4 |
| 24 (CH) | 81.6 |
| 25 (C) | 71.3 |
| 26 (CH3) | 28.2 |
| 27 (CH3) | 28.6 |
| 28 (CH3) | 28.9 |
| 29 (CH3) | 20.1 |
| 30 (CH3) | 16.6 |
| 1' (CH) | 106.7 |
| 2' (CH) | 73.4 |
| 3' (CH) | 79.7 |
| 4' (CH) | 69.4 |
| 5' (CH) | 78.1 |
| 6' (CH2) | 62.3 |
| 3'a (C) | 170.9 |
| 3'b (CH3) | 21.3 |
