Spektraris NMR
Bacopasaponin F
Common Name: Bacopasaponin F
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C52H84O22/c1-22(2)14-23-15-50(7,74-42-37(62)32(57)26(56)19-65-42)46-49(6)13-10-24-25(51(49)20-52(46,73-23)66-21-51)8-9-30-47(3,4)31(11-12-48(24,30)5)70-45-41(72-43-38(63)34(59)28(17-54)68-43)40(35(60)29(18-55)69-45)71-44-39(64)36(61)33(58)27(16-53)67-44/h14,23-46,53-64H,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-,46?,48+,49+,50-,51+,52-/m0/s1
InChIKey: InChIKey=PMAKLEKVDHFGNE-VNKBRFLQSA-N
Formula: C52H84O22
Molecular Weight: 1061.212198
Exact Mass: 1060.545424
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) | 26.6 |
| 3 (CH) | 88.6 |
| 4 (C) | 39.6 |
| 5 (CH) | 56 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 35.9 |
| 8 (CH) | 37 |
| 9 (CH) | 52.8 |
| 10 (C) | 37.3 |
| 11 (CH2) | 21.6 |
| 12 (CH2) | 28.3 |
| 13 (C) | 35.9 |
| 14 (C) | 53.7 |
| 15 (CH2) | 37.3 |
| 16 (C) | 110.1 |
| 17 (CH) | 55 |
| 18 (CH3) | 18.6 |
| 19 (CH3) | 16.5 |
| 20 (C) | 75.6 |
| 21 (CH3) | 25.1 |
| 22 (CH2) | 41.4 |
| 23 (CH) | 68.7 |
| 24 (CH) | 127.4 |
| 25 (C) | 133.7 |
| 26 (CH3) | 25.6 |
| 27 (CH3) | 18.3 |
| 28 (CH3) | 27.7 |
| 29 (CH3) | 16.2 |
| 30 (CH2) | 65.9 |
| 1' (CH) | 105 |
| 2' (CH) | 79.1 |
| 3' (CH) | 89 |
| 4' (CH) | 70.2 |
| 5' (CH) | 78.4 |
| 6' (CH2) | 62.6 |
| 1'' (CH) | 104.6 |
| 2'' (CH) | 75.4 |
| 3'' (CH) | 77.6 |
| 4'' (CH) | 71.5 |
| 5'' (CH) | 78.5 |
| 6'' (CH2) | 62.3 |
| 1''' (CH) | 109.8 |
| 2''' (CH) | 83.8 |
| 3''' (CH) | 77.7 |
| 4''' (CH) | 84.7 |
| 5''' (CH2) | 62 |
| 1'''' (CH) | 98.7 |
| 2'''' (CH) | 73 |
| 3'''' (CH) | 75 |
| 4'''' (CH) | 69.3 |
| 5'''' (CH2) | 66.7 |
