Spektraris NMR
Bacopasaponin E
Common Name: Bacopasaponin E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C51H82O21/c1-22(2)14-23-15-49(7,72-41-36(60)32(56)26(54)18-63-41)45-48(6)13-10-24-25(50(48)20-51(45,71-23)65-21-50)8-9-30-46(3,4)31(11-12-47(24,30)5)68-44-40(70-42-37(61)34(58)29(17-53)67-42)39(27(55)19-64-44)69-43-38(62)35(59)33(57)28(16-52)66-43/h14,23-45,52-62H,8-13,15-21H2,1-7H3/t23?,24-,25+,26-,27-,28+,29-,30-,31-,32-,33+,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-,44-,45?,47+,48+,49-,50+,51-/m0/s1
InChIKey: InChIKey=OPRGRYLKIPSETP-PHIKOXOYSA-N
Formula: C51H82O21
Molecular Weight: 1031.186176
Exact Mass: 1030.53486
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Popper, Z.A., Sadler, I.H., Fry, S.C. Phytochemistry (2001) 57, 711-9
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lanostanes; 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) | 88.5 |
| 4 (C) | 39.7 |
| 5 (CH) | 56 |
| 6 (CH2) | 18.1 |
| 7 (CH2) | 35.8 |
| 8 (CH) | 37 |
| 9 (CH) | 52.8 |
| 10 (C) | 37.3 |
| 11 (CH2) | 21.5 |
| 12 (CH2) | 28.2 |
| 13 (C) | 35.8 |
| 14 (C) | 53.6 |
| 15 (CH2) | 37.2 |
| 16 (C) | 110.1 |
| 17 (CH) | 55 |
| 18 (CH3) | 18.6 |
| 19 (CH3) | 16.4 |
| 20 (C) | 75.5 |
| 21 (CH3) | 25 |
| 22 (CH2) | 41.3 |
| 23 (CH) | 68.7 |
| 24 (CH) | 127.3 |
| 25 (C) | 133.7 |
| 26 (CH3) | 25.6 |
| 27 (CH3) | 18.2 |
| 28 (CH3) | 27.6 |
| 29 (CH3) | 16.2 |
| 30 (CH2) | 65.8 |
| 1' (CH) | 105.5 |
| 2' (CH) | 77 |
| 3' (CH) | 83.5 |
| 4' (CH) | 68.4 |
| 5' (CH2) | 65.8 |
| 1'' (CH) | 104.8 |
| 2'' (CH) | 75 |
| 3'' (CH) | 77.9 |
| 4'' (CH) | 71.3 |
| 5'' (CH) | 78.3 |
| 6'' (CH2) | 62.3 |
| 1''' (CH) | 110.1 |
| 2''' (CH) | 83.8 |
| 3''' (CH) | 77.7 |
| 4''' (CH) | 84.6 |
| 5''' (CH2) | 61.9 |
| 1'''' (CH) | 98.6 |
| 2'''' (CH) | 72.9 |
| 3'''' (CH) | 75.1 |
| 4'''' (CH) | 69.2 |
| 5'''' (CH2) | 66.6 |
