Spektraris NMR
Macrophyllosaponin C
Common Name: Macrophyllosaponin C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H72O14/c1-19(9-10-25(45)38(5,6)56-36-33(52)31(50)29(48)23(17-43)54-36)21-11-12-40(8)34-22(44)15-24-37(3,4)27(55-35-32(51)30(49)28(47)20(2)53-35)16-26(46)42(24)18-41(34,42)14-13-39(21,40)7/h19-36,43-52H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24+,25+,26+,27+,28+,29-,30-,31+,32-,33-,34+,35+,36+,39-,40+,41+,42-/m1/s1
InChIKey: InChIKey=GKYIONFATRWUHD-UJOGZQITSA-N
Formula: C42H72O14
Molecular Weight: 801.014311
Exact Mass: 800.492207
NMR Solvent: CD3OD
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 : Cycloartanes; 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 (CH) | 74.8 |
| 2 (CH2) | 38 |
| 3 (CH) | 86.1 |
| 4 (C) | 42.5 |
| 5 (CH) | 41.1 |
| 6 (CH2) | 33.1 |
| 7 (CH) | 72.1 |
| 8 (CH) | 57 |
| 9 (C) | 23 |
| 10 (C) | 32.4 |
| 11 (CH2) | 28 |
| 12 (CH2) | 35 |
| 13 (C) | 47.9 |
| 14 (C) | 50.7 |
| 15 (CH2) | 39.5 |
| 16 (CH2) | 30.6 |
| 17 (CH) | 54.2 |
| 18 (CH3) | 19.3 |
| 19 (CH2) | 30.3 |
| 20 (CH) | 38.3 |
| 21 (CH3) | 19.9 |
| 22 (CH2) | 35.7 |
| 23 (CH2) | 30 |
| 24 (CH) | 79 |
| 25 (C) | 82.5 |
| 26 (CH3) | 24 |
| 27 (CH3) | 23.6 |
| 28 (CH3) | 27 |
| 29 (CH3) | 15.5 |
| 30 (CH3) | 20.2 |
| 1' (CH) | 105.4 |
| 2' (CH) | 73.5 |
| 3' (CH) | 73.6 |
| 4' (CH) | 75.1 |
| 5' (CH) | 71 |
| 6' (CH3) | 18.8 |
| 1'' (CH) | 99 |
| 2'' (CH) | 76.4 |
| 3'' (CH) | 79.3 |
| 4'' (CH) | 72.7 |
| 5'' (CH) | 78.8 |
| 6'' (CH2) | 63.8 |
