Spektraris NMR
Aralia-saponin IX
Common Name: Aralia-saponin IX
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C53H86O23/c1-48(2)13-15-53(47(68)76-45-40(67)37(64)34(61)28(20-56)72-45)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(50(4,22-57)29(49)9-12-52(30,51)6)73-46-42(75-44-39(66)36(63)33(60)27(19-55)71-44)41(25(58)21-69-46)74-43-38(65)35(62)32(59)26(18-54)70-43/h7,24-46,54-67H,8-22H2,1-6H3/t24-,25-,26+,27+,28+,29+,30+,31?,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,49-,50-,51+,52+,53-/m0/s1
InChIKey: InChIKey=VSHKQUCHQMFIEG-JYQCYINDSA-N
Formula: C53H86O23
Molecular Weight: 1091.238221
Exact Mass: 1090.555989
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Song S.J., Nakamura N., Ma C.M., Hattori M., Xu S.X. Phytochemistry (2001) 56, 491-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) | 38.7 |
| 2 (CH2) | 25.9 |
| 3 (CH) | 82.4 |
| 4 (C) | 43.5 |
| 5 (CH) | 47.8 |
| 6 (CH2) | 18.1 |
| 7 (CH2) | 32.7 |
| 8 (C) | 39.8 |
| 9 (CH) | 48.1 |
| 10 (C) | 36.8 |
| 11 (CH2) | 23.8 |
| 12 (CH) | 122.8 |
| 13 (C) | 144 |
| 14 (C) | 42.1 |
| 15 (CH2) | 28.2 |
| 16 (CH2) | 23.3 |
| 17 (C) | 46.9 |
| 18 (CH) | 41.6 |
| 19 (CH2) | 46.1 |
| 20 (C) | 30.7 |
| 21 (CH2) | 33.9 |
| 22 (CH2) | 32.5 |
| 23 (CH2) | 64.4 |
| 24 (CH3) | 13.3 |
| 25 (CH3) | 16.1 |
| 26 (CH3) | 17.5 |
| 27 (CH3) | 25.9 |
| 28 (C) | 176.4 |
| 29 (CH3) | 33 |
| 30 (CH3) | 23.6 |
| 1' (CH) | 104.3 |
| 2' (CH) | 77.3 |
| 3' (CH) | 83.4 |
| 4' (CH) | 68.6 |
| 5' (CH2) | 65.8 |
| 1'' (CH) | 104.3 |
| 2'' (CH) | 75.9 |
| 3'' (CH) | 77.5 |
| 4'' (CH) | 71.9 |
| 5'' (CH) | 78.6 |
| 6'' (CH2) | 62.1 |
| 1''' (CH) | 104.8 |
| 2''' (CH) | 75.9 |
| 3''' (CH) | 78.2 |
| 4''' (CH) | 71.4 |
| 5''' (CH) | 78.4 |
| 6''' (CH2) | 62.9 |
| 1'''' (CH) | 97.8 |
| 2'''' (CH) | 74.1 |
| 3'''' (CH) | 78.8 |
| 4'''' (CH) | 71 |
| 5'''' (CH) | 79.3 |
| 6'''' (CH2) | 62.3 |
