Spektraris NMR
Ilexoside II
Common Name: Ilexoside II
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C47H76O19/c1-21-9-14-47(41(59)66-40-34(57)32(55)30(53)25(18-49)63-40)16-15-44(4)22(37(47)46(21,6)60)7-8-27-42(2)12-11-28(43(3,20-50)26(42)10-13-45(27,44)5)64-38-35(58)36(23(51)19-61-38)65-39-33(56)31(54)29(52)24(17-48)62-39/h7,21,23-40,48-58,60H,8-20H2,1-6H3/t21-,23-,24-,25-,26-,27-,28+,29-,30-,31+,32+,33-,34-,35+,36-,37-,38+,39+,40+,42+,43+,44-,45-,46-,47+/m1/s1
InChIKey: InChIKey=ORVOETSVUZMIFG-VOJYKHSDSA-N
Formula: C47H76O19
Molecular Weight: 945.096778
Exact Mass: 944.49808
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Taketa, A.T.C., Breitmaier, E., Schenkel, E.P. J Braz Chem Soc (2004) 15, 205-11
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) | 39 |
| 2 (CH2) | 26.9 |
| 3 (CH) | 88.9 |
| 4 (C) | 39.8 |
| 5 (CH) | 56 |
| 6 (CH2) | 18.8 |
| 7 (CH2) | 33.6 |
| 8 (C) | 40.7 |
| 9 (CH) | 47.8 |
| 10 (C) | 37.1 |
| 11 (CH2) | 24.2 |
| 12 (CH) | 128.5 |
| 13 (C) | 139.4 |
| 14 (C) | 42.2 |
| 15 (CH2) | 29.4 |
| 16 (CH2) | 26.2 |
| 17 (C) | 48.7 |
| 18 (CH) | 54.5 |
| 19 (C) | 72.7 |
| 20 (CH) | 42.3 |
| 21 (CH2) | 26.8 |
| 22 (CH2) | 37.9 |
| 23 (CH2) | 28.3 |
| 24 (CH3) | 17.1 |
| 25 (CH3) | 15.8 |
| 26 (CH3) | 17.5 |
| 27 (CH3) | 24.7 |
| 28 (C) | 177.1 |
| 29 (CH3) | 27.2 |
| 30 (CH3) | 16.9 |
| 1' (CH) | 107.6 |
| 2' (CH) | 72 |
| 3' (CH) | 84.2 |
| 4' (CH) | 69.5 |
| 5' (CH2) | 67.2 |
| 1'' (CH) | 95.9 |
| 2'' (CH) | 74.2 |
| 3'' (CH) | 79.1 |
| 4'' (CH) | 71.3 |
| 5'' (CH) | 79.4 |
| 6'' (CH2) | 62.4 |
| 1''' (CH) | 106.6 |
| 2''' (CH) | 75.9 |
| 3''' (CH) | 78.5 |
| 4''' (CH) | 71.6 |
| 5''' (CH) | 78.8 |
| 6''' (CH2) | 62.8 |
