Spektraris NMR
Vaccaroside G
Common Name: Vaccaroside G
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C66H102O32/c1-25-47(93-54-43(79)36(72)30(71)23-86-54)42(78)46(82)55(87-25)97-52-51(96-56-44(80)38(74)32(22-68)91-56)48(89-27(3)70)26(2)88-59(52)98-60(85)66-18-16-61(4,5)20-29(66)28-10-11-34-62(6)14-13-35(63(7,24-69)33(62)12-15-65(34,9)64(28,8)17-19-66)92-58-50(41(77)40(76)49(94-58)53(83)84)95-57-45(81)39(75)37(73)31(21-67)90-57/h10,24-26,29-52,54-59,67-68,71-82H,11-23H2,1-9H3,(H,83,84)/t25-,26+,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=PMJVTIFXFFXIPK-NRWSPOIMSA-N
Formula: C66H102O32
Molecular Weight: 1407.499484
Exact Mass: 1406.635421
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 |
| 3 (CH) | 83.6 |
| 4 (C) | 54.9 |
| 5 (C) | 48.5 |
| 6 (CH2) | 20.6 |
| 7 (CH2) | 32.5 |
| 8 (C) | 40.1 |
| 9 (C) | 47.8 |
| 10 (C) | 36.2 |
| 11 (CH2) | 23.3 |
| 12 (CH) | 122 |
| 13 (C) | 144 |
| 14 (C) | 42.2 |
| 15 (CH2) | 28.3 |
| 16 (CH2) | 23.6 |
| 17 (C) | 47.1 |
| 18 (C) | 41.9 |
| 19 (CH2) | 46.3 |
| 20 (C) | 30.6 |
| 21 (CH2) | 33.9 |
| 22 (CH2) | 32.2 |
| 23 (CH) | 209.6 |
| 24 (CH3) | 10.9 |
| 25 (CH3) | 15.7 |
| 26 (CH3) | 17.3 |
| 27 (CH3) | 25.8 |
| 28 (C) | 176.4 |
| 29 (CH3) | 33 |
| 30 (CH3) | 23.6 |
| 1' (CH) | 103.5 |
| 2' (CH) | 82.2 |
| 3' (CH) | 77.6 |
| 4' (CH) | 72.8 |
| 5' (CH) | 76.9 |
| 6' (C) | 170.7 |
| 1'' (CH) | 106.2 |
| 2'' (CH) | 74.4 |
| 3'' (CH) | 74.7 |
| 4'' (CH) | 70.1 |
| 5'' (CH) | 78 |
| 6'' (CH2) | 62.1 |
| 1''' (CH) | 94.3 |
| 2''' (CH) | 73.7 |
| 3''' (CH) | 80.8 |
| 4''' (CH) | 73.8 |
| 5''' (CH) | 70.4 |
| 6''' (CH3) | 16.4 |
| 1'''' (CH) | 102 |
| 2'''' (CH) | 71.4 |
| 3'''' (CH) | 72.3 |
| 4'''' (CH) | 84.7 |
| 5'''' (CH) | 68.7 |
| 6'''' (CH3) | 18.5 |
| 1''''' (CH) | 111.7 |
| 2''''' (CH) | 83.5 |
| 3''''' (CH) | 78 |
| 4''''' (CH) | 85.8 |
| 5''''' (CH2) | 61.9 |
| 1'''''' (CH) | 107.4 |
| 2'''''' (CH) | 76 |
| 3'''''' (CH) | 78.5 |
| 4'''''' (CH) | 70.7 |
| 5'''''' (CH2) | 67.4 |
| 4'''a (C) | 170.7 |
| 4'''b (CH3) | 20.7 |
