Spektraris NMR
Randiasaponin IV
Common Name: Randiasaponin IV
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C47H76O17/c1-21-11-16-47(41(57)64-39-35(56)33(54)31(52)25(19-48)61-39)18-17-44(6)23(37(47)46(21,8)58)9-10-27-43(5)14-13-28(42(3,4)26(43)12-15-45(27,44)7)62-40-36(30(51)24(49)20-59-40)63-38-34(55)32(53)29(50)22(2)60-38/h9,21-22,24-40,48-56,58H,10-20H2,1-8H3/t21-,22+,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34-,35-,36+,37-,38+,39+,40+,43+,44-,45-,46-,47+/m1/s1
InChIKey: InChIKey=WZIPJKRPXMPATM-KRWSSDHZSA-N
Formula: C47H76O17
Molecular Weight: 913.097968
Exact Mass: 912.508251
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Sahpaz, S., Gupta, M.P., Hostettmann, K. Phytochemistry (2000) 54, 77-84
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) | 39.97 |
| 2 (CH2) | 27.04 |
| 3 (CH) | 90.71 |
| 4 (C) | 40.27 |
| 5 (CH) | 57.15 |
| 6 (CH2) | 19.51 |
| 7 (CH2) | 34.13 |
| 8 (C) | 41.26 |
| 9 (CH) | 49.04 |
| 10 (C) | 38.06 |
| 11 (CH2) | 24.83 |
| 12 (CH) | 129.68 |
| 13 (C) | 139.56 |
| 14 (C) | 42.63 |
| 15 (CH2) | 29.53 |
| 16 (CH2) | 26.53 |
| 17 (C) | 49.46 |
| 18 (CH) | 54.95 |
| 19 (C) | 73.64 |
| 20 (CH) | 42.92 |
| 21 (CH2) | 27.21 |
| 22 (CH2) | 38.29 |
| 23 (CH3) | 28.62 |
| 24 (CH3) | 17.09 |
| 25 (CH3) | 16.06 |
| 26 (CH3) | 17.77 |
| 27 (CH3) | 24.68 |
| 28 (C) | 178.54 |
| 29 (CH3) | 27.1 |
| 30 (CH3) | 16.61 |
| 1' (CH) | 104.74 |
| 2' (CH) | 76.81 |
| 3' (CH) | 72.99 |
| 4' (CH) | 68.32 |
| 5' (CH2) | 63.64 |
| 1'' (CH) | 102.01 |
| 2'' (CH) | 72.15 |
| 3'' (CH) | 72.15 |
| 4'' (CH) | 73.87 |
| 5'' (CH) | 70.21 |
| 6'' (CH3) | 17.99 |
| 1''' (CH) | 95.79 |
| 2''' (CH) | 73.91 |
| 3''' (CH) | 78.69 |
| 4''' (CH) | 71.12 |
| 5''' (CH) | 78.31 |
| 6''' (CH2) | 62.43 |
