Spektraris NMR
Isodecipinone
Common Name: Isodecipinone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H42O12/c1-18(2)25-14-15-26(44-21(5)37)34(17-43-20(4)36)29(25)33(8,42)32(41)35(47-23(7)39)16-19(3)28(45-22(6)38)27(35)30(34)46-31(40)24-12-10-9-11-13-24/h9-15,19,25-30,42H,1,16-17H2,2-8H3/t19-,25+,26+,27+,28-,29-,30+,33-,34+,35+/m0/s1
InChIKey: InChIKey=LAFUDPFPLALJRE-WPTDIIRDSA-N
Formula: C35H42O12
Molecular Weight: 654.702127
Exact Mass: 654.267627
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Jassbi, A.R., Fukushi, Y., Tahara, S. Helv Chim Acta (2002) 85, 1706-13
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Myrsinanes; 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) | 43.9 |
| 2 (CH) | 38.1 |
| 3 (CH) | 78.4 |
| 4 (CH) | 53.8 |
| 5 (CH) | 70 |
| 6 (C) | 47.8 |
| 7 (CH) | 68.4 |
| 8 (CH) | 122.5 |
| 9 (CH) | 137.4 |
| 10 (C) | 149.7 |
| 11 (CH) | 46.5 |
| 12 (CH) | 43.5 |
| 13 (C) | 81.3 |
| 14 (C) | 202.2 |
| 15 (C) | 90.5 |
| 16 (CH3) | 14.5 |
| 17 (CH2) | 63.5 |
| 18 (CH2) | 113 |
| 19 (CH3) | 20.3 |
| 20 (CH3) | 23.5 |
| 3a (C) | 170.7 |
| 3b (CH3) | 21.2 |
| 5a (C) | 165.4 |
| 5b (C) | 130 |
| 5c (CH) | 129.9 |
| 5d (CH) | 128.9 |
| 5e (CH) | 133.6 |
| 5f (CH) | 128.9 |
| 5g (CH) | 129.9 |
| 7a (C) | 170.5 |
| 7b (CH3) | 21.3 |
| 15a (C) | 169.9 |
| 15b (CH3) | 21.4 |
| 17a (C) | 169.9 |
| 17b (CH3) | 21.9 |
