Spektraris NMR
Macrophyllosaponin A
Common Name: Macrophyllosaponin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C43H72O14/c1-20(10-11-28(39(6,7)52)56-36-33(50)31(48)25(18-53-36)55-22(3)44)23-12-13-41(9)35-24(45)16-26-38(4,5)29(57-37-34(51)32(49)30(47)21(2)54-37)17-27(46)43(26)19-42(35,43)15-14-40(23,41)8/h20-21,23-37,45-52H,10-19H2,1-9H3/t20-,21+,23-,24+,25+,26+,27+,28+,29+,30+,31-,32-,33+,34-,35+,36-,37+,40-,41+,42+,43-/m1/s1
InChIKey: InChIKey=QKDFDBMCSDQFRG-XTBHDRJMSA-N
Formula: C43H72O14
Molecular Weight: 813.025047
Exact Mass: 812.492207
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) | 74.7 |
| 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 |
| 18 (CH3) | 19.2 |
| 19 (CH2) | 30.3 |
| 20 (CH) | 38.7 |
| 21 (CH3) | 19.9 |
| 22 (CH2) | 35.4 |
| 23 (CH2) | 30.4 |
| 24 (CH) | 90 |
| 25 (C) | 74 |
| 26 (CH3) | 26.4 |
| 27 (CH3) | 27.4 |
| 28 (CH3) | 27 |
| 29 (CH3) | 20.2 |
| 30 (CH3) | 15.5 |
| 1' (CH) | 105.3 |
| 2' (CH) | 73.5 |
| 3' (CH) | 73.6 |
| 4' (CH) | 75.1 |
| 5' (CH) | 70.9 |
| 6' (CH3) | 18.8 |
| 1'' (CH) | 106.2 |
| 2'' (CH) | 75 |
| 3'' (CH) | 76.3 |
| 4'' (CH) | 74.5 |
| 5'' (CH2) | 64.6 |
| 4''a (C) | 173.2 |
| 4''b (CH3) | 21.8 |
