Spektraris NMR
methyl isoeichlerianate
Common Name: methyl isoeichlerianate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H52O4/c1-20(2)21-12-18-30(7)24(28(21,5)16-15-26(32)34-9)11-10-22-23(13-17-29(22,30)6)31(8)19-14-25(35-31)27(3,4)33/h21-25,33H,1,10-19H2,2-9H3/t21-,22+,23-,24+,25-,28-,29+,30+,31+/m0/s1
InChIKey: InChIKey=TWFMQZXDUHCZFN-BPKGAUTMSA-N
Formula: C31H52O4
Molecular Weight: 488.743352
Exact Mass: 488.38656
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Seger, C., Pointinger, S., Greger, H., Hofer, O. Tetrahedron Lett (2008) 49, 4313-5
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Dammaranes; 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) | 34.5 |
| 2 (CH2) | 28.4 |
| 3 (C) | 174.6 |
| 4 (C) | 147.6 |
| 5 (CH) | 50.8 |
| 6 (CH2) | 24.6 |
| 7 (CH2) | 33.9 |
| 8 (C) | 40 |
| 9 (CH) | 41 |
| 10 (C) | 39.1 |
| 11 (CH2) | 22 |
| 12 (CH2) | 27 |
| 13 (CH) | 43 |
| 14 (C) | 50.3 |
| 15 (CH2) | 31.2 |
| 16 (CH2) | 25.8 |
| 17 (CH) | 50.1 |
| 18 (CH3) | 16 |
| 19 (CH3) | 20.2 |
| 20 (C) | 86.5 |
| 21 (CH3) | 21.7 |
| 22 (CH2) | 37.5 |
| 23 (CH2) | 25.8 |
| 24 (CH) | 84.5 |
| 25 (C) | 71.1 |
| 26 (CH3) | 27.7 |
| 27 (CH3) | 24.3 |
| 28 (CH2) | 113.4 |
| 29 (CH3) | 23.3 |
| 30 (CH3) | 15.3 |
| 3a (CH3) | 51.6 |
