Spektraris NMR
Pepluanone
Common Name: Pepluanone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H44O12/c1-18-14-34(42)26(27(18)45-29(41)23-12-10-9-11-13-23)28(43-19(2)36)32(7)17-35(47-22(5)39)24(33(32,8)30(34)44-20(3)37)15-31(6,16-25(35)40)46-21(4)38/h9-13,18,24,26-28,30,42H,14-17H2,1-8H3/t18-,24-,26+,27-,28+,30+,31+,32-,33+,34+,35-/m0/s1
InChIKey: InChIKey=OZQWSFKQTTZXSZ-KQIJLKBVSA-N
Formula: C35H44O12
Molecular Weight: 656.718009
Exact Mass: 656.283277
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Corea, G., Fattorusso, E., Lanzotti, V., Di Meglio, P., Maffia, P., Grassia, G., Ialenti, A., Ianaro, A. J Med Chem (2005) 48, 7055-62
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Pepluanes; 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) | 44.31 |
| 2 (CH) | 35.53 |
| 3 (CH) | 75.94 |
| 4 (CH) | 48.02 |
| 5 (CH) | 69.22 |
| 6 (C) | 48.25 |
| 7 (CH2) | 38.23 |
| 8 (C) | 87.72 |
| 9 (C) | 205.84 |
| 10 (C) | 82.38 |
| 11 (CH2) | 32.04 |
| 12 (CH) | 48.48 |
| 13 (C) | 51.82 |
| 14 (CH) | 72.67 |
| 15 (C) | 72.59 |
| 16 (CH3) | 16.03 |
| 17 (CH3) | 16.05 |
| 18 (CH2) | 48.56 |
| 19 (CH3) | 27.65 |
| 20 (CH3) | 16.05 |
| 3a (C) | 165.48 |
| 3b (C) | 130.13 |
| 3c (CH) | 129.53 |
| 3d (CH) | 128.12 |
| 3e (CH) | 133.07 |
| 3f (CH) | 128.12 |
| 3g (CH) | 129.53 |
| 5a (C) | 171.11 |
| 5b (CH3) | 20.55 |
| 8a (C) | 169.58 |
| 8b (CH3) | 22.08 |
| 10a (C) | 169.81 |
| 10b (CH3) | 20.6 |
| 14a (C) | 169.34 |
| 14b (CH3) | 21.96 |
