Spektraris NMR
Schefileoside D
Common Name: Schefileoside D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H76O19/c1-21-29(51)31(53)34(56)39(63-21)66-37-24(19-49)64-38(36(58)33(37)55)62-20-25-30(52)32(54)35(57)40(65-25)67-42(61)48-16-14-43(2,3)18-23(48)22-8-9-26-44(4)12-11-28(50)47(7,41(59)60)27(44)10-13-46(26,6)45(22,5)15-17-48/h8,21,23-40,49-58H,9-20H2,1-7H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,44+,45+,46+,47-,48-/m0/s1
InChIKey: InChIKey=LEXLFIULVWKBPT-ZOGDPUPDSA-N
Formula: C48H76O19
Molecular Weight: 957.107514
Exact Mass: 956.49808
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Maeda, C., Ohtani, K., Kasai, R., Yamasaki, K., Duc, N.M., Nham, N.T., Nguyen, K.Q.C. Phytochemistry (1994) 37, 1131-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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 (CH2) | 32.8 |
| 2 (CH2) | 26 |
| 3 (CH) | 72.9 |
| 4 (C) | 51.8 |
| 5 (CH) | 44.9 |
| 6 (CH2) | 21.8 |
| 7 (CH2) | 33.1 |
| 8 (C) | 40.5 |
| 9 (CH) | 48.2 |
| 10 (C) | 37.3 |
| 11 (CH2) | 23.4 |
| 12 (CH) | 123 |
| 13 (C) | 144.3 |
| 14 (C) | 42.3 |
| 15 (CH2) | 28.3 |
| 16 (CH2) | 23.8 |
| 17 (C) | 47.1 |
| 18 (CH) | 41.7 |
| 19 (CH2) | 46.2 |
| 20 (C) | 30.7 |
| 21 (CH2) | 34 |
| 22 (CH2) | 32.6 |
| 23 (C) | 179.6 |
| 24 (CH3) | 18.2 |
| 25 (CH3) | 16 |
| 26 (CH3) | 17.9 |
| 27 (CH3) | 26 |
| 28 (C) | 176.6 |
| 29 (CH3) | 33.1 |
| 30 (CH3) | 23.7 |
| 1' (CH) | 95.7 |
| 2' (CH) | 73.8 |
| 3' (CH) | 78 |
| 4' (CH) | 70.9 |
| 5' (CH) | 77.2 |
| 6' (CH2) | 69.2 |
| 1'' (CH) | 104.9 |
| 2'' (CH) | 75.3 |
| 3'' (CH) | 76.5 |
| 4'' (CH) | 78.8 |
| 5'' (CH) | 78.3 |
| 6'' (CH2) | 61.3 |
| 1''' (CH) | 102.8 |
| 2''' (CH) | 72.6 |
| 3''' (CH) | 72.8 |
| 4''' (CH) | 74 |
| 5''' (CH) | 70.3 |
| 6''' (CH3) | 18.5 |
