Spektraris NMR
Macrophyllosaponin D
Common Name: Macrophyllosaponin D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C46H78O17/c1-20(9-10-28(42(5,6)57)61-40-36(32(53)25(49)18-59-40)63-38-34(55)31(52)24(48)17-58-38)22-11-12-44(8)37-23(47)15-26-41(3,4)29(62-39-35(56)33(54)30(51)21(2)60-39)16-27(50)46(26)19-45(37,46)14-13-43(22,44)7/h20-40,47-57H,9-19H2,1-8H3/t20-,21+,22-,23+,24-,25-,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,43-,44+,45+,46-/m1/s1
InChIKey: InChIKey=BJQSXYMSMSHSIP-XDSOUWPXSA-N
Formula: C46H78O17
Molecular Weight: 903.103114
Exact Mass: 902.523901
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) | 30.7 |
| 17 (CH) | 54 |
| 18 (CH3) | 19.3 |
| 19 (CH2) | 30.1 |
| 20 (CH) | 38.9 |
| 21 (CH3) | 19.9 |
| 22 (CH2) | 35.6 |
| 23 (CH2) | 30.3 |
| 24 (CH) | 89.7 |
| 25 (C) | 74.6 |
| 26 (CH3) | 26.3 |
| 27 (CH3) | 27.3 |
| 28 (CH3) | 27 |
| 29 (CH3) | 20.4 |
| 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) | 18.8 |
| 1'' (CH) | 104.9 |
| 2'' (CH) | 84.3 |
| 3'' (CH) | 78.6 |
| 4'' (CH) | 71.9 |
| 5'' (CH2) | 67.5 |
| 1''' (CH) | 107.5 |
| 2''' (CH) | 76.8 |
| 3''' (CH) | 78.7 |
| 4''' (CH) | 72.2 |
| 5''' (CH2) | 68.2 |
