Spektraris NMR
Pluricostatic Acid Methyl Ester
Common Name: Pluricostatic Acid Methyl Ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H52O4/c1-19-24(33)20(32)17-22-27(19,4)10-9-21-28(22,5)12-13-30(7)23-18-26(2,3)11-15-31(23,25(34)35-8)16-14-29(21,30)6/h19-24,32-33H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24+,27+,28+,29+,30-,31-/m0/s1
InChIKey: InChIKey=BTBGSOKNUMHAQF-YHLXTMERSA-N
Formula: C31H52O4
Molecular Weight: 488.743352
Exact Mass: 488.38656
NMR Solvent: C+M
MHz:
Calibration:
NMR references: 13C - Olmedo, D.A., López-Pérez, J.L., del Olmo, E., Vasquez, Y., San Feliciano, A., Gupta, M.P. Molecules (2008) 13, 2915-24
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Friedelanes; 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) | 21.8 |
| 2 (CH) | 69.5 |
| 3 (CH) | 74.1 |
| 4 (CH) | 42.1 |
| 5 (C) | 36 |
| 6 (CH2) | 39.9 |
| 7 (CH2) | 15.8 |
| 8 (CH) | 51.7 |
| 9 (C) | 35.1 |
| 10 (CH) | 50.1 |
| 11 (CH2) | 33.4 |
| 12 (CH2) | 29.6 |
| 13 (C) | 37.2 |
| 14 (C) | 36.2 |
| 15 (CH2) | 31 |
| 16 (CH2) | 28.1 |
| 17 (C) | 43.1 |
| 18 (CH) | 36.3 |
| 19 (CH2) | 33.3 |
| 20 (C) | 26.6 |
| 21 (CH2) | 30.9 |
| 22 (CH2) | 34.3 |
| 23 (CH3) | 8.9 |
| 24 (CH3) | 13.8 |
| 25 (CH3) | 15.7 |
| 26 (CH3) | 16.4 |
| 27 (CH3) | 18.4 |
| 28 (C) | 182 |
| 29 (CH3) | 27.7 |
| 30 (CH3) | 32.3 |
| 28a (CH3) | 51.6 |
