Spektraris NMR
Macrophyllosaponin E
Common Name: Macrophyllosaponin E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H72O15/c1-19(8-9-25(46)38(4,5)57-36-33(53)31(51)29(49)23(17-44)55-36)20-10-11-40(7)34-21(45)14-24-37(2,3)27(56-35-32(52)30(50)28(48)22(16-43)54-35)15-26(47)42(24)18-41(34,42)13-12-39(20,40)6/h19-36,43-53H,8-18H2,1-7H3/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=YSQWUZNCRWEPHU-AOLXKIJCSA-N
Formula: C42H72O15
Molecular Weight: 817.013716
Exact Mass: 816.487122
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) | 73.1 |
| 2 (CH2) | 36.4 |
| 3 (CH) | 84.1 |
| 4 (C) | 40.7 |
| 5 (CH) | 39.3 |
| 6 (CH2) | 31 |
| 7 (CH) | 70.2 |
| 8 (CH) | 55.1 |
| 9 (C) | 21 |
| 10 (C) | 30.4 |
| 11 (CH2) | 26 |
| 12 (CH2) | 33 |
| 13 (C) | 45.9 |
| 14 (C) | 48.9 |
| 15 (CH2) | 37.5 |
| 16 (CH2) | 28.6 |
| 17 (CH) | 52.2 |
| 18 (CH3) | 17.4 |
| 19 (CH2) | 28.4 |
| 20 (CH) | 36.2 |
| 21 (CH3) | 17.9 |
| 22 (CH2) | 33.7 |
| 23 (CH2) | 28 |
| 24 (CH) | 77 |
| 25 (C) | 80.5 |
| 26 (CH3) | 22 |
| 27 (CH3) | 21.6 |
| 28 (CH3) | 24.8 |
| 29 (CH3) | 13.5 |
| 30 (CH3) | 18.2 |
| 1' (CH) | 105.7 |
| 2' (CH) | 74.3 |
| 3' (CH) | 77.2 |
| 4' (CH) | 70.8 |
| 5' (CH) | 76.8 |
| 6' (CH2) | 61.8 |
| 1'' (CH) | 97 |
| 2'' (CH) | 74.7 |
| 3'' (CH) | 77.3 |
| 4'' (CH) | 70.6 |
| 5'' (CH) | 77 |
| 6'' (CH2) | 62.1 |
