Spektraris NMR
Macrophyllosaponin B
Common Name: Macrophyllosaponin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C41H70O13/c1-19(9-10-26(37(5,6)50)53-34-31(48)29(46)23(43)17-51-34)21-11-12-39(8)33-22(42)15-24-36(3,4)27(54-35-32(49)30(47)28(45)20(2)52-35)16-25(44)41(24)18-40(33,41)14-13-38(21,39)7/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24+,25+,26+,27+,28+,29+,30-,31-,32-,33+,34+,35+,38-,39+,40+,41-/m1/s1
InChIKey: InChIKey=JMQANMQRQDNDDA-RRGAUQTOSA-N
Formula: C41H70O13
Molecular Weight: 770.988289
Exact Mass: 770.481642
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) | 32.1 |
| 11 (CH2) | 28 |
| 12 (CH2) | 35 |
| 13 (C) | 47.9 |
| 14 (C) | 50.7 |
| 15 (CH2) | 39.5 |
| 16 (CH2) | 30.7 |
| 17 (CH) | 54.1 |
| 18 (CH3) | 19.3 |
| 19 (CH2) | 30.3 |
| 20 (CH) | 38.7 |
| 21 (CH3) | 19.9 |
| 22 (CH2) | 35.4 |
| 23 (CH2) | 30.5 |
| 24 (CH) | 90.2 |
| 25 (C) | 74.5 |
| 26 (CH3) | 26.2 |
| 27 (CH3) | 27.5 |
| 28 (CH3) | 27 |
| 29 (CH3) | 20.3 |
| 30 (CH3) | 15.5 |
| 1' (CH) | 105.4 |
| 2' (CH) | 73.5 |
| 3' (CH) | 73.6 |
| 4' (CH) | 75.1 |
| 5' (CH) | 71 |
| 6' (CH3) | 18.9 |
| 1'' (CH) | 106.4 |
| 2'' (CH) | 76.2 |
| 3'' (CH) | 78.9 |
| 4'' (CH) | 72.1 |
| 5'' (CH2) | 68 |
