Spektraris NMR
Spinoside C3
Common Name: Spinoside C3
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C47H76O18/c1-21-29(50)31(52)34(55)39(61-21)64-37-24(19-48)62-38(36(57)33(37)54)60-20-25-30(51)32(53)35(56)40(63-25)65-41(58)47-16-14-43(4,59)18-23(47)22-8-9-27-44(5)12-11-28(49)42(2,3)26(44)10-13-46(27,7)45(22,6)15-17-47/h8,21,23-40,48-57,59H,9-20H2,1-7H3/t21-,23-,24+,25+,26-,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,43+,44-,45+,46+,47-/m0/s1
InChIKey: InChIKey=RBJPMVQLSUUBKB-IHRXQSPXSA-N
Formula: C47H76O18
Molecular Weight: 929.097373
Exact Mass: 928.503166
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Miyakoshi, M., Isoda, S., Sato, H., Hirai, Y., Shoji, J., Ida, Y. Phytochemistry (1997) 46, 1255-9
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) | 33.6 |
| 2 (CH2) | 26.3 |
| 3 (CH) | 75.1 |
| 4 (C) | 37.8 |
| 5 (CH) | 49.3 |
| 6 (CH2) | 18.6 |
| 7 (CH2) | 33.1 |
| 8 (C) | 40.1 |
| 9 (CH) | 47.9 |
| 10 (C) | 37.5 |
| 11 (CH2) | 23.7 |
| 12 (CH) | 123.1 |
| 13 (C) | 143.6 |
| 14 (C) | 42.1 |
| 15 (CH2) | 28.2 |
| 16 (CH2) | 23.5 |
| 17 (C) | 47.1 |
| 18 (CH) | 44 |
| 19 (CH2) | 47.8 |
| 20 (C) | 69.6 |
| 21 (CH2) | 35.9 |
| 22 (CH2) | 34.4 |
| 23 (CH3) | 29.3 |
| 24 (CH3) | 22.7 |
| 25 (CH3) | 15.5 |
| 26 (CH3) | 17.6 |
| 27 (CH3) | 25.9 |
| 28 (C) | 176.4 |
| 29 (CH3) | 25.6 |
| 1' (CH) | 95.7 |
| 2' (CH) | 73.8 |
| 3' (CH) | 78.7 |
| 4' (CH) | 70.8 |
| 5' (CH) | 77.9 |
| 6' (CH2) | 69.3 |
| 1'' (CH) | 104.9 |
| 2'' (CH) | 75.3 |
| 3'' (CH) | 76.5 |
| 4'' (CH) | 78.3 |
| 5'' (CH) | 77.1 |
| 6'' (CH2) | 61.3 |
| 1''' (CH) | 102.7 |
| 2''' (CH) | 72.7 |
| 3''' (CH) | 72.5 |
| 4''' (CH) | 74 |
| 5''' (CH) | 70.3 |
| 6''' (CH3) | 18.5 |
