Spektraris NMR
Randiasaponin I
Common Name: Randiasaponin I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C41H64O14/c1-20-9-14-41(35(50)55-34-31(49)29(47)28(46)23(17-42)53-34)16-15-38(4)21(32(41)40(20,6)51)7-8-25-36(2)12-11-26(54-33-30(48)27(45)22(44)18-52-33)37(3,19-43)24(36)10-13-39(25,38)5/h7,22-34,42-49,51H,1,8-19H2,2-6H3/t22-,23+,24+,25+,26-,27-,28+,29-,30+,31+,32+,33-,34-,36-,37-,38+,39+,40+,41-/m0/s1
InChIKey: InChIKey=KBEMMWJMTCSHBG-IZQKPYBFSA-N
Formula: C41H64O14
Molecular Weight: 780.940049
Exact Mass: 780.429607
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) | 39.62 |
| 2 (CH2) | 26.37 |
| 3 (CH) | 83.44 |
| 4 (C) | 43.89 |
| 5 (CH) | 48.24 |
| 6 (CH2) | 18.97 |
| 7 (CH2) | 33.85 |
| 8 (C) | 41.03 |
| 9 (CH) | 48.62 |
| 10 (C) | 37.68 |
| 11 (CH2) | 24.74 |
| 12 (CH) | 129.82 |
| 13 (C) | 139.37 |
| 14 (C) | 42.87 |
| 15 (CH2) | 29.55 |
| 16 (CH2) | 26.99 |
| 17 (C) | 49.46 |
| 18 (CH) | 55.61 |
| 19 (C) | 73.86 |
| 20 (C) | 156.23 |
| 21 (CH2) | 29.04 |
| 22 (CH2) | 38.81 |
| 23 (CH2) | 64.94 |
| 24 (CH3) | 13.43 |
| 25 (CH3) | 16.58 |
| 26 (CH3) | 17.75 |
| 27 (CH3) | 24.08 |
| 28 (C) | 177.95 |
| 29 (CH3) | 27.71 |
| 30 (CH2) | 106.33 |
| 1' (CH) | 106.28 |
| 2' (CH) | 72.96 |
| 3' (CH) | 74.53 |
| 4' (CH) | 69.75 |
| 5' (CH2) | 66.81 |
| 1'' (CH) | 95.83 |
| 2'' (CH) | 73.62 |
| 3'' (CH) | 78.61 |
| 4'' (CH) | 71.11 |
| 5'' (CH) | 78.3 |
| 6'' (CH2) | 62.4 |
