Spektraris NMR
Pentaacetyl-8-O-2'-(methylbutanoyl)-cyclomyrsinol
Common Name: Pentaacetyl-8-O-2'-(methylbutanoyl)-cyclomyrsinol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H48O14/c1-11-15(2)30(42)47-26-22-13-32(9,48-20(7)39)23(22)27-33(10)31(46-19(6)38)35(49-21(8)40)12-16(3)25(44-17(4)36)24(35)29(45-18(5)37)34(27,14-43-33)28(26)41/h15-16,22-27,29,31H,11-14H2,1-10H3/t15?,16-,22+,23-,24+,25-,26+,27-,29+,31-,32-,33+,34-,35+/m0/s1
InChIKey: InChIKey=JKCKTBHVQIYZDF-NIBNRGIWSA-N
Formula: C35H48O14
Molecular Weight: 692.748582
Exact Mass: 692.304406
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ahmad, V.U., Jassbi, A.R. J Nat Prod (1999) 62, 1016-8
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Cyclomyrsinanes; 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) | 43.1 |
| 2 (CH) | 35.7 |
| 3 (CH) | 77.6 |
| 4 (CH) | 51.5 |
| 5 (CH) | 68.7 |
| 6 (C) | 62.2 |
| 7 (C) | 204.4 |
| 8 (CH) | 71.2 |
| 9 (CH) | 30.1 |
| 10 (C) | 77.6 |
| 11 (CH) | 41.3 |
| 12 (CH) | 41.9 |
| 13 (C) | 89.3 |
| 14 (CH) | 81.9 |
| 15 (C) | 90.5 |
| 16 (CH3) | 14.2 |
| 17 (CH2) | 67.2 |
| 18 (CH2) | 35.1 |
| 19 (CH3) | 24.5 |
| 20 (CH3) | 22.3 |
| 3a (C) | 170.4 |
| 3b (CH3) | 20.6 |
| 5a (C) | 170.1 |
| 5b (CH3) | 20.8 |
| 8a (C) | 174.5 |
| 8b (CH) | 41 |
| 8c (CH2) | 27 |
| 8d (CH3) | 11.1 |
| 8ba (CH3) | 15.9 |
| 10a (C) | 169.6 |
| 10b (CH3) | 21.3 |
| 14a (C) | 168.8 |
| 14b (CH3) | 21.6 |
| 15a (C) | 168 |
| 15b (CH3) | 23.4 |
