Spektraris NMR
Acankoreoside E
Common Name: Acankoreoside E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H76O20/c1-20(17-49)22-9-14-48(16-15-45(4)23(29(22)48)7-8-26-44(3)12-11-28(51)47(6,42(60)61)27(44)10-13-46(26,45)5)43(62)68-41-36(58)33(55)31(53)25(66-41)19-63-39-37(59)34(56)38(24(18-50)65-39)67-40-35(57)32(54)30(52)21(2)64-40/h17,20-41,50-59H,7-16,18-19H2,1-6H3,(H,60,61)/t20?,21-,22-,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=STZMIAAUXCEHHG-OIJCRGFHSA-N
Formula: C48H76O20
Molecular Weight: 973.106919
Exact Mass: 972.492995
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Park, S.Y., Choi, H.S., Yook, C.S., Nohara, T. Chem Pharm Bull (2005) 53, 97
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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) | 33.3 |
| 2 (CH2) | 26.1 |
| 3 (CH) | 72.7 |
| 4 (C) | 51.7 |
| 5 (CH) | 45.6 |
| 6 (CH2) | 21.7 |
| 7 (CH2) | 34.6 |
| 8 (C) | 41.7 |
| 9 (CH) | 50.6 |
| 10 (C) | 37.4 |
| 11 (CH2) | 20.9 |
| 12 (CH2) | 26.9 |
| 13 (CH) | 38.2 |
| 14 (C) | 43 |
| 15 (CH2) | 30 |
| 16 (CH2) | 32 |
| 17 (C) | 57 |
| 18 (CH) | 48.5 |
| 19 (CH) | 37.3 |
| 20 (CH) | 50.1 |
| 21 (CH2) | 24.6 |
| 22 (CH2) | 37.4 |
| 23 (C) | 181.8 |
| 24 (CH3) | 18.3 |
| 25 (CH3) | 16.8 |
| 26 (CH3) | 16.6 |
| 27 (CH3) | 14.7 |
| 28 (C) | 175 |
| 29 (CH3) | 7 |
| 30 (CH) | 204.6 |
| 1' (CH) | 95.4 |
| 2' (CH) | 73.9 |
| 3' (CH) | 78.7 |
| 4' (CH) | 70.9 |
| 5' (CH) | 78 |
| 6' (CH2) | 69.6 |
| 1'' (CH) | 105.1 |
| 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) | 72.5 |
| 3''' (CH) | 72.7 |
| 4''' (CH) | 74 |
| 5''' (CH) | 70.3 |
| 6''' (CH3) | 18.5 |
