Spektraris NMR
Astraverrucin IV
Common Name: Astraverrucin IV
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H70O14/c1-19-26(46)27(47)29(49)34(52-19)55-31-22(17-43)53-35(30(50)28(31)48)54-24-10-12-42-18-41(42)14-13-38(6)33(40(8)11-9-25(56-40)37(4,5)51)21(45)16-39(38,7)23(41)15-20(44)32(42)36(24,2)3/h19-35,43-51H,9-18H2,1-8H3/t19-,20-,21-,22+,23-,24-,25-,26-,27+,28+,29+,30+,31+,32-,33-,34-,35-,38+,39-,40+,41-,42+/m0/s1
InChIKey: InChIKey=MVOZKCSOZSGLSW-VGHKKPDZSA-N
Formula: C42H70O14
Molecular Weight: 798.998429
Exact Mass: 798.476557
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) | 32.4 |
| 2 (CH2) | 30.1 |
| 3 (CH) | 89.2 |
| 4 (C) | 42.6 |
| 5 (CH) | 54 |
| 6 (CH) | 68 |
| 7 (CH2) | 38.7 |
| 8 (CH) | 47.2 |
| 9 (C) | 21.6 |
| 10 (C) | 29.5 |
| 11 (CH2) | 26.5 |
| 12 (CH2) | 34.9 |
| 13 (C) | 45 |
| 14 (C) | 46.9 |
| 15 (CH2) | 46.1 |
| 16 (CH) | 73.5 |
| 17 (CH) | 58.4 |
| 18 (CH3) | 20.9 |
| 19 (CH2) | 30.6 |
| 20 (C) | 87.2 |
| 21 (CH3) | 27.1 |
| 22 (CH2) | 33.4 |
| 23 (CH2) | 26.2 |
| 24 (CH) | 81.7 |
| 25 (C) | 71.3 |
| 26 (CH3) | 28.2 |
| 27 (CH3) | 28.6 |
| 28 (CH3) | 29 |
| 29 (CH3) | 20.2 |
| 30 (CH3) | 16.7 |
| 1' (CH) | 106.8 |
| 2' (CH) | 76.1 |
| 3' (CH) | 76.8 |
| 4' (CH) | 78.4 |
| 5' (CH) | 77 |
| 6' (CH2) | 63 |
| 1'' (CH) | 102.7 |
| 2'' (CH) | 72.6 |
| 3'' (CH) | 72.8 |
| 4'' (CH) | 74 |
| 5'' (CH) | 70.3 |
| 6'' (CH3) | 19 |
