Spektraris NMR
Scabrioside A
Common Name: Scabrioside A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C47H76O18/c1-21-10-15-47(41(58)65-40-36(57)33(54)31(52)25(63-40)20-61-38-35(56)32(53)30(51)24(18-48)62-38)17-16-44(5)22(37(47)46(21,7)59)8-9-27-43(4)13-12-28(42(2,3)26(43)11-14-45(27,44)6)64-39-34(55)29(50)23(49)19-60-39/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+/m1/s1
InChIKey: InChIKey=BEMRUONOHRZGOZ-SZHGABKVSA-N
Formula: C47H76O18
Molecular Weight: 929.097373
Exact Mass: 928.503166
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Baykal, T., Panayir, T., Tasdemir, D., Sticher, O., Calis, I. Phytochemistry (1998) 48, 867-73
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 39.6 |
| 2 (CH2) | 28.5 |
| 3 (CH) | 90.8 |
| 4 (C) | 40.2 |
| 5 (CH) | 57 |
| 6 (CH2) | 19.5 |
| 7 (CH2) | 34.1 |
| 8 (C) | 41.3 |
| 9 (CH) | 47.8 |
| 10 (C) | 37.9 |
| 11 (CH2) | 24.7 |
| 12 (CH) | 129.7 |
| 13 (C) | 139.6 |
| 14 (C) | 42.6 |
| 15 (CH2) | 29.7 |
| 16 (CH2) | 26.5 |
| 17 (C) | 48.7 |
| 18 (CH) | 54.8 |
| 19 (C) | 73.7 |
| 20 (CH) | 42.8 |
| 21 (CH2) | 28.5 |
| 22 (CH2) | 38.2 |
| 23 (CH3) | 28.6 |
| 24 (CH3) | 17.7 |
| 25 (CH3) | 16.1 |
| 26 (CH3) | 17 |
| 27 (CH3) | 27.1 |
| 28 (C) | 178.6 |
| 29 (CH3) | 24.7 |
| 30 (CH3) | 16.6 |
| 1' (CH) | 95.9 |
| 2' (CH) | 73.8 |
| 3' (CH) | 78.1 |
| 4' (CH) | 71 |
| 5' (CH) | 77.9 |
| 6' (CH2) | 69.6 |
| 1'' (CH) | 102.5 |
| 2'' (CH) | 72.4 |
| 3'' (CH) | 72.7 |
| 4'' (CH) | 68.9 |
| 5'' (CH) | 75.5 |
| 6'' (CH2) | 63.1 |
| 1''' (CH) | 107.2 |
| 2''' (CH) | 75.5 |
| 3''' (CH) | 78 |
| 4''' (CH) | 71.2 |
| 5''' (CH2) | 67 |
