Spektraris NMR
Ilexsaponin A
Common Name: Ilexsaponin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H56O11/c1-18-9-14-36(30(44)47-28-26(41)25(40)24(39)20(17-37)46-28)16-15-32(3)19(27(36)35(18,6)45)7-8-21-31(2)12-11-23(38)34(5,29(42)43)22(31)10-13-33(21,32)4/h7,18,20-28,37-41,45H,8-17H2,1-6H3,(H,42,43)/t18-,20-,21-,22-,23+,24-,25+,26-,27-,28+,31-,32-,33-,34-,35-,36+/m1/s1
InChIKey: InChIKey=AWFZJSUJFSUBQU-MOJLLMCOSA-N
Formula: C36H56O11
Molecular Weight: 664.824629
Exact Mass: 664.382263
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Zhao, W.M., Wolfender, J.L., Hostettmann, K., Cheng, K.F., Xu, R.S., Qin, G.W. Phytochemistry (1997) 45, 1073-8
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) | 39.8 |
| 2 (CH2) | 29.1 |
| 3 (CH) | 78.4 |
| 4 (C) | 49.3 |
| 5 (CH) | 57 |
| 6 (CH2) | 21.1 |
| 7 (CH2) | 33.9 |
| 8 (C) | 40.4 |
| 9 (CH) | 47.2 |
| 10 (C) | 37.9 |
| 11 (CH2) | 24.5 |
| 12 (CH) | 128.6 |
| 13 (C) | 139.3 |
| 14 (C) | 42.2 |
| 15 (CH2) | 29.1 |
| 16 (CH2) | 26.2 |
| 17 (C) | 48.7 |
| 18 (CH) | 54.6 |
| 19 (C) | 72.6 |
| 20 (CH) | 42.2 |
| 21 (CH2) | 27 |
| 22 (CH2) | 37.7 |
| 23 (CH3) | 24.3 |
| 24 (C) | 181 |
| 25 (CH3) | 14 |
| 26 (CH3) | 17.4 |
| 27 (CH3) | 24.7 |
| 28 (C) | 177 |
| 29 (CH3) | 27 |
| 30 (CH3) | 16.7 |
| 1'' (CH) | 95.9 |
| 2'' (CH) | 74 |
| 3'' (CH) | 79.3 |
| 4'' (CH) | 71.2 |
| 5'' (CH) | 79 |
| 6'' (CH2) | 62.3 |
