Spektraris NMR
Excoecarin R1 methyl ester
Common Name: Excoecarin R1 methyl ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C43H70O11/c1-15-38(6)20-16-29-40(8,25-33(46)50-13)28(17-21-41(29,9)53-38)37(4,5)35(48)52-26-31(44)43(11)23-19-30-39(7,24-32(45)49-12)27(18-22-42(30,10)54-43)36(2,3)34(47)51-14/h15,27-31,44H,1,16-26H2,2-14H3/t27-,28+,29-,30-,31-,38-,39+,40+,41-,42-,43+/m0/s1
InChIKey: InChIKey=JJFAOSZAGSHMFF-PSJUGSKCSA-N
Formula: C43H70O11
Molecular Weight: 763.010951
Exact Mass: 762.491813
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Konishi T., Yamazoe K., Konoshima T., Maoka T., Fujiwara Y., Miyahara K. J Nat Prod (2003) 66, 108-11
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) | 40.7 |
| 2 (C) | 171.5 |
| 3 (C) | 179.5 |
| 4 (C) | 46 |
| 5 (CH) | 46.1 |
| 6 (CH2) | 22.4 |
| 7 (CH2) | 42.6 |
| 8 (C) | 75.1 |
| 9 (CH) | 48.4 |
| 10 (C) | 41.6 |
| 11 (CH2) | 16.7 |
| 12 (CH2) | 29.8 |
| 13 (C) | 74 |
| 14 (CH) | 74.6 |
| 15 (CH2) | 66 |
| 16 (CH3) | 24.4 |
| 17 (CH3) | 24.4 |
| 18 (CH3) | 27.8 |
| 19 (CH3) | 23.8 |
| 20 (CH3) | 19 |
| 1' (CH2) | 41.8 |
| 2' (C) | 171.8 |
| 3' (C) | 179.2 |
| 4' (C) | 46.7 |
| 5' (CH) | 47.8 |
| 6' (CH2) | 22 |
| 7' (CH2) | 41.7 |
| 8' (C) | 75.6 |
| 9' (CH) | 51.2 |
| 10' (C) | 41.9 |
| 11' (CH2) | 15.2 |
| 12' (CH2) | 34.8 |
| 13' (C) | 73.2 |
| 14' (CH) | 147.6 |
| 15' (CH2) | 109.7 |
| 16' (CH3) | 32.4 |
| 17' (CH3) | 23 |
| 18' (CH3) | 26.8 |
| 19' (CH3) | 24.7 |
| 20' (CH3) | 19.6 |
| 2b (CH3) | 51 |
| 3b (CH3) | 51.8 |
| 2'b (CH3) | 51.2 |
