Spektraris NMR
Scheffoleoside A
Common Name: Scheffoleoside A
Synonyms: Scheffoleoside A
CAS Registry Number:
InChI: InChI=1S/C48H78O19/c1-21-29(52)31(54)34(57)40(63-21)66-37-25(18-49)64-39(36(59)33(37)56)62-19-26-30(53)32(55)35(58)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(60)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h8,21,23-41,49-60H,9-20H2,1-7H3/t21-,23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,44-,45-,46+,47+,48-/m0/s1
InChIKey: InChIKey=LGOPJRNHNGETGG-FTOKAHLBSA-N
Formula: C48H78O19
Molecular Weight: 959.123395
Exact Mass: 958.51373
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) | 47.7 |
| 2 (CH) | 68.9 |
| 3 (CH) | 78.2 |
| 4 (C) | 43.6 |
| 5 (CH) | 48.2 |
| 6 (CH2) | 18.6 |
| 7 (CH2) | 32.8 |
| 8 (C) | 40 |
| 9 (CH) | 48 |
| 10 (C) | 38.4 |
| 11 (CH2) | 23.3 |
| 12 (CH) | 122.8 |
| 13 (C) | 144.2 |
| 14 (C) | 42.2 |
| 15 (CH2) | 28.2 |
| 16 (CH2) | 24 |
| 17 (C) | 47 |
| 18 (CH) | 41.6 |
| 19 (CH2) | 46.2 |
| 20 (C) | 30.7 |
| 21 (CH2) | 34 |
| 22 (CH2) | 32.5 |
| 23 (CH2) | 66.5 |
| 24 (CH3) | 14.3 |
| 25 (CH3) | 17.5 |
| 26 (CH3) | 17.6 |
| 27 (CH3) | 26 |
| 28 (C) | 176.5 |
| 29 (CH3) | 33.1 |
| 30 (CH3) | 23.7 |
| 1' (CH) | 95.6 |
| 2' (CH) | 73.9 |
| 3' (CH) | 78 |
| 4' (CH) | 70.8 |
| 5' (CH) | 77.1 |
| 6' (CH2) | 69.2 |
| 1'' (CH) | 104.8 |
| 2'' (CH) | 75.3 |
| 3'' (CH) | 76.5 |
| 4'' (CH) | 78.7 |
| 5'' (CH) | 78.3 |
| 6'' (CH2) | 61.3 |
| 1''' (CH) | 102.7 |
| 2''' (CH) | 72.5 |
| 3''' (CH) | 72.7 |
| 4''' (CH) | 73.8 |
| 5''' (CH) | 70.3 |
| 6''' (CH3) | 18.5 |
