Spektraris NMR
Ent-13-epoximethylisoozate dimer
Common Name: Ent-13-epoximethylisoozate dimer
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H64O5/c1-27(12-15-31-28(2)13-16-33-38(31,4)20-10-22-40(33,6)36(43)45-8)30-18-24-42(35(26-30)47-42)25-19-32-29(3)14-17-34-39(32,5)21-11-23-41(34,7)37(44)46-9/h30-35H,1-3,10-26H2,4-9H3/t30?,31-,32+,33+,34-,35?,38+,39-,40+,41-,42?/m0/s1
InChIKey: InChIKey=POHLKKWPTNFUQM-QBKTZPOFSA-N
Formula: C42H64O5
Molecular Weight: 648.956141
Exact Mass: 648.475375
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Martins, D., Hamerski, L., Alvarenga, S.A.V., Roque, N.F. Phytochemistry (1999) 51, 813-7
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Labdanes; 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) | 37.9 |
| 2 (CH2) | 18.5 |
| 3 (CH2) | 37 |
| 4 (C) | 47.8 |
| 5 (CH) | 49.9 |
| 6 (CH2) | 26.9 |
| 7 (CH2) | 38.1 |
| 8 (C) | 147.5 |
| 9 (CH) | 56.4 |
| 10 (C) | 39.1 |
| 11 (CH2) | 18.2 |
| 12 (CH2) | 36 |
| 13 (C) | 60.5 |
| 14 (CH) | 58.2 |
| 15 (CH2) | 34.1 |
| 16 (CH2) | 26.3 |
| 17 (CH2) | 106.8 |
| 18 (C) | 179.3 |
| 19 (CH3) | 16.6 |
| 20 (CH3) | 14.8 |
| 1' (CH2) | 37.9 |
| 2' (CH2) | 18.5 |
| 3' (CH2) | 37 |
| 4' (C) | 47.8 |
| 5' (CH) | 49.9 |
| 6' (CH2) | 26.9 |
| 7' (CH2) | 38.1 |
| 8' (C) | 148 |
| 9' (CH) | 56.6 |
| 10' (C) | 39.1 |
| 11' (CH2) | 22 |
| 12' (CH2) | 33.6 |
| 13' (C) | 154.1 |
| 14' (CH) | 36.6 |
| 15' (CH2) | 23.8 |
| 16' (CH2) | 107.2 |
| 17' (CH2) | 106.8 |
| 18' (C) | 179.3 |
| 19' (CH3) | 16.6 |
| 20' (CH3) | 14.8 |
| 18a (CH3) | 51.9 |
| 19'a (CH3) | 51.9 |
