Spektraris NMR
Vaccaroside E
Common Name: Vaccaroside E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C66H102O33/c1-24-47(94-54-43(80)36(73)29(71)22-87-54)42(79)46(83)55(88-24)98-52-51(97-56-44(81)38(75)31(21-68)92-56)48(90-26(3)70)25(2)89-59(52)99-60(86)66-17-16-61(4,5)18-28(66)27-10-11-33-62(6)14-13-35(63(7,23-69)32(62)12-15-64(33,8)65(27,9)19-34(66)72)93-58-50(41(78)40(77)49(95-58)53(84)85)96-57-45(82)39(76)37(74)30(20-67)91-57/h10,23-25,28-52,54-59,67-68,71-83H,11-22H2,1-9H3,(H,84,85)/t24-,25+,28-,29+,30+,31+,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42-,43+,44-,45+,46+,47-,48-,49-,50+,51-,52+,54-,55-,56-,57-,58+,59-,62-,63-,64+,65+,66+/m0/s1
InChIKey: InChIKey=BRAWHUQNAZTSAF-OTXRANDRSA-N
Formula: C66H102O33
Molecular Weight: 1423.498889
Exact Mass: 1422.630336
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Jia, Z.H., Koike, K., Kudo, M., Li, H.Y., Nikaido, T. Phytochemistry (1998) 48, 529-36
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) | 38.1 |
| 2 (CH2) | 25.2 |
| 3 (CH) | 83.4 |
| 4 (C) | 55.1 |
| 5 (C) | 48.4 |
| 6 (CH2) | 20.5 |
| 7 (CH2) | 32.7 |
| 8 (C) | 40.2 |
| 9 (C) | 46.7 |
| 10 (C) | 36.2 |
| 11 (CH2) | 23.7 |
| 12 (CH) | 122 |
| 13 (C) | 144.5 |
| 14 (C) | 42.1 |
| 15 (CH2) | 36.3 |
| 16 (CH) | 73.9 |
| 17 (C) | 49.3 |
| 18 (C) | 41.5 |
| 19 (CH2) | 47.5 |
| 20 (C) | 30.7 |
| 21 (CH2) | 35.9 |
| 22 (CH2) | 31.9 |
| 23 (CH) | 209.4 |
| 24 (CH3) | 10.9 |
| 25 (CH3) | 15.8 |
| 26 (CH3) | 17.4 |
| 27 (CH3) | 27 |
| 28 (C) | 175.9 |
| 29 (CH3) | 33.1 |
| 30 (CH3) | 24.4 |
| 1' (CH) | 103.4 |
| 2' (CH) | 82.2 |
| 3' (CH) | 77.6 |
| 4' (CH) | 72.9 |
| 5' (CH) | 77.4 |
| 6' (C) | 172.6 |
| 1'' (CH) | 106.3 |
| 2'' (CH) | 73.4 |
| 3'' (CH) | 74.6 |
| 4'' (CH) | 70.2 |
| 5'' (CH) | 77.6 |
| 6'' (CH2) | 62.1 |
| 1''' (CH) | 94.4 |
| 2''' (CH) | 73.2 |
| 3''' (CH) | 82.9 |
| 4''' (CH) | 73.8 |
| 5''' (CH) | 70.6 |
| 6''' (CH3) | 16.5 |
| 1'''' (CH) | 101.9 |
| 2'''' (CH) | 71.6 |
| 3'''' (CH) | 72.3 |
| 4'''' (CH) | 82.9 |
| 5'''' (CH) | 68.8 |
| 6'''' (CH3) | 18.6 |
| 1''''' (CH) | 111.7 |
| 2''''' (CH) | 83.5 |
| 3''''' (CH) | 78 |
| 4''''' (CH) | 85.7 |
| 5''''' (CH2) | 61.9 |
| 1'''''' (CH) | 106.6 |
| 2'''''' (CH) | 76 |
| 3'''''' (CH) | 78.5 |
| 4'''''' (CH) | 70.9 |
| 5'''''' (CH2) | 67.3 |
| 4'''a (C) | 170.8 |
| 4'''b (CH3) | 20.7 |
