Spektraris NMR
methyl Cecropioate
Common Name: methyl Cecropioate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H54O8/c1-19-11-14-35(29(39)41-10)16-15-32(7)22(26(35)34(19,9)40)17-23(42-20(2)36)27-31(6)18-24(43-21(3)37)28(38)30(4,5)25(31)12-13-33(27,32)8/h17,19,23-28,38,40H,11-16,18H2,1-10H3/t19-,23-,24-,25+,26-,27-,28+,31+,32-,33-,34-,35+/m1/s1
InChIKey: InChIKey=IKPXLGMLGFGKHB-CEIOJOMJSA-N
Formula: C35H54O8
Molecular Weight: 602.799797
Exact Mass: 602.381869
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Lontsi, D., Sondengam, B.L., Martin, M.T., Bodo, B. Phytochemistry (1998) 48, 171-4
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 43.58 |
| 2 (CH) | 73.05 |
| 3 (CH) | 80.68 |
| 4 (C) | 39.75 |
| 5 (CH) | 54.85 |
| 6 (CH2) | 18.33 |
| 7 (CH2) | 32.92 |
| 8 (C) | 38.81 |
| 9 (CH) | 49.74 |
| 10 (C) | 44.43 |
| 11 (CH) | 80.99 |
| 12 (CH) | 128.25 |
| 13 (C) | 144.97 |
| 14 (C) | 41.59 |
| 15 (CH2) | 28.5 |
| 16 (CH2) | 25.24 |
| 17 (C) | 47.49 |
| 18 (CH) | 52.7 |
| 19 (C) | 73.09 |
| 20 (CH) | 41.05 |
| 21 (CH2) | 25.86 |
| 22 (CH2) | 37.22 |
| 23 (CH3) | 28.51 |
| 24 (CH3) | 16.53 |
| 25 (CH3) | 17.62 |
| 26 (CH3) | 18.35 |
| 27 (CH3) | 22.97 |
| 28 (C) | 178.13 |
| 29 (CH3) | 27.46 |
| 30 (CH3) | 16.07 |
| 2a (C) | 172.1 |
| 2b (CH3) | 21.5 |
| 11a (C) | 171.03 |
| 11b (CH3) | 21.05 |
| 28a (CH3) | 51.73 |
