Spektraris NMR
Soyasaponin I
Common Name: Soyasaponin I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C49H80O18/c1-22-30(53)32(55)36(59)41(62-22)66-38-33(56)31(54)25(20-50)63-42(38)67-39-35(58)34(57)37(40(60)61-9)65-43(39)64-29-13-14-46(5)26(47(29,6)21-51)12-15-49(8)27(46)11-10-23-24-18-44(2,3)19-28(52)45(24,4)16-17-48(23,49)7/h10,22,24-39,41-43,50-59H,11-21H2,1-9H3/t22-,24-,25+,26+,27+,28+,29-,30-,31-,32+,33-,34-,35-,36+,37-,38+,39+,41-,42-,43+,45+,46-,47+,48+,49+/m0/s1
InChIKey: InChIKey=ZEIAROWTCSYWFT-QVOSIWNASA-N
Formula: C49H80O18
Molecular Weight: 957.150608
Exact Mass: 956.534466
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Mamedova, R.P., Isaev, M.I. Chem Nat Compd (2004) 40, 303-57
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) | 38.6 |
| 2 (CH2) | 26.7 |
| 3 (CH) | 91.3 |
| 4 (C) | 43.9 |
| 5 (CH) | 56.1 |
| 6 (CH2) | 18.5 |
| 7 (CH2) | 33.2 |
| 8 (C) | 39.9 |
| 9 (CH) | 47.8 |
| 10 (C) | 36.5 |
| 11 (CH2) | 24.1 |
| 12 (CH) | 122.3 |
| 13 (C) | 144.9 |
| 14 (C) | 43.9 |
| 15 (CH2) | 26.4 |
| 16 (CH2) | 28.6 |
| 17 (C) | 38 |
| 18 (CH) | 45.3 |
| 19 (CH2) | 46.8 |
| 20 (C) | 30.9 |
| 21 (CH2) | 42.3 |
| 22 (CH) | 75.6 |
| 23 (CH3) | 23 |
| 24 (CH2) | 63.6 |
| 25 (CH3) | 15.8 |
| 26 (CH3) | 17 |
| 27 (CH3) | 25.7 |
| 28 (CH3) | 28.7 |
| 29 (CH3) | 33.2 |
| 30 (CH3) | 21.2 |
| 1' (CH) | 105.5 |
| 2' (CH) | 78.6 |
| 3' (CH) | 76.5 |
| 4' (CH) | 73.6 |
| 5' (CH) | 77.7 |
| 6' (C) | 170.4 |
| 1'' (CH) | 101.8 |
| 2'' (CH) | 76.8 |
| 3'' (CH) | 76.6 |
| 4'' (CH) | 71.2 |
| 5'' (CH) | 76.9 |
| 6'' (CH2) | 61.6 |
| 1''' (CH) | 102.5 |
| 2''' (CH) | 72.4 |
| 3''' (CH) | 72.8 |
| 4''' (CH) | 74.3 |
| 5''' (CH) | 69.4 |
| 6''' (CH3) | 19 |
| 6'a (CH3) | 52.2 |
