Spektraris NMR
Crenulatoside E
Common Name: Crenulatoside E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H50O13/c1-17(10-8-12-19(3)15-32)9-7-11-18(2)13-14-39-30-27(38)26(37)25(36)23(44-30)16-40-31-29(43-22(6)34)28(42-21(5)33)24(35)20(4)41-31/h9,12-13,20,23-32,35-38H,7-8,10-11,14-16H2,1-6H3/b17-9+,18-13+,19-12+/t20-,23+,24-,25+,26-,27+,28+,29+,30+,31+/m0/s1
InChIKey: InChIKey=DORSNXHQDXWTRJ-PCVXSRDCSA-N
Formula: C31H50O13
Molecular Weight: 630.722115
Exact Mass: 630.325142
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Magid, A.A., Voutquenne-Nazabadioko, L., Bontemps, G., Litaudon, M., Lavaud, C. Planta Med (2008) 74, 55-60
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Farnesanes; 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) | 66.1 |
| 2 (CH) | 121.3 |
| 3 (C) | 142.4 |
| 4 (CH2) | 40.7 |
| 5 (CH2) | 27.4 |
| 6 (CH) | 125.3 |
| 7 (C) | 136.1 |
| 8 (CH2) | 40.5 |
| 9 (CH2) | 27.4 |
| 10 (CH) | 126.6 |
| 11 (C) | 136 |
| 12 (CH2) | 69 |
| 13 (CH3) | 13.7 |
| 14 (CH3) | 16.1 |
| 15 (CH3) | 16.6 |
| 1' (CH) | 102.5 |
| 2' (CH) | 75 |
| 3' (CH) | 78.1 |
| 4' (CH) | 71.7 |
| 5' (CH) | 76.9 |
| 6' (CH2) | 68.2 |
| 1'' (CH) | 99.4 |
| 2'' (CH) | 71.2 |
| 3'' (CH) | 73.2 |
| 4'' (CH) | 71.4 |
| 5'' (CH) | 69.9 |
| 6'' (CH3) | 18 |
| 2''a (C) | 171.7 |
| 2''b (CH3) | 20.7 |
| 3''a (C) | 172.1 |
| 3''b (CH3) | 20.8 |
