Spektraris NMR
Vaccaroside F
Common Name: Vaccaroside F
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C65H102O33/c1-23-46(93-53-42(78)35(71)28(69)22-86-53)41(77)45(81)54(87-23)97-51-50(96-55-43(79)37(73)30(21-67)91-55)47(89-25(3)68)24(2)88-58(51)98-59(84)65-17-16-60(4,5)18-27(65)26-10-11-31-61(6)14-13-34(64(9,85)32(61)12-15-62(31,7)63(26,8)19-33(65)70)92-57-49(40(76)39(75)48(94-57)52(82)83)95-56-44(80)38(74)36(72)29(20-66)90-56/h10,23-24,27-51,53-58,66-67,69-81,85H,11-22H2,1-9H3,(H,82,83)/t23-,24+,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-,37+,38-,39-,40-,41-,42+,43-,44+,45+,46-,47-,48-,49+,50-,51+,53-,54-,55-,56-,57+,58-,61+,62+,63+,64-,65+/m0/s1
InChIKey: InChIKey=DDFFZNFTWJEAGC-SJDBZSBYSA-N
Formula: C65H102O33
Molecular Weight: 1411.488153
Exact Mass: 1410.630336
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) | 38.5 |
| 2 (CH2) | 27.5 |
| 3 (CH) | 92.4 |
| 4 (C) | 74.7 |
| 5 (C) | 55.5 |
| 6 (CH2) | 18 |
| 7 (CH2) | 32.9 |
| 8 (C) | 40.3 |
| 9 (C) | 47.1 |
| 10 (C) | 37.3 |
| 11 (CH2) | 24 |
| 12 (CH) | 122.4 |
| 13 (C) | 144.5 |
| 14 (C) | 42.4 |
| 15 (CH2) | 36.3 |
| 16 (CH) | 73.9 |
| 17 (C) | 49.7 |
| 18 (C) | 41.8 |
| 19 (CH2) | 47.7 |
| 20 (C) | 30.8 |
| 21 (CH2) | 36.1 |
| 22 (CH2) | 32 |
| 24 (CH3) | 15.4 |
| 25 (CH3) | 18.9 |
| 26 (CH3) | 17.6 |
| 27 (CH3) | 27 |
| 28 (C) | 176.2 |
| 29 (CH3) | 33.2 |
| 30 (CH3) | 24.5 |
| 1' (CH) | 105.4 |
| 2' (CH) | 85.1 |
| 3' (CH) | 77.3 |
| 4' (CH) | 72.9 |
| 5' (CH) | 77 |
| 6' (C) | 172 |
| 1'' (CH) | 107.8 |
| 2'' (CH) | 74.3 |
| 3'' (CH) | 74.4 |
| 4'' (CH) | 69.9 |
| 5'' (CH) | 77.6 |
| 6'' (CH2) | 61.7 |
| 1''' (CH) | 94.4 |
| 2''' (CH) | 74.3 |
| 3''' (CH) | 81.1 |
| 4''' (CH) | 73.9 |
| 5''' (CH) | 70.6 |
| 6''' (CH3) | 16.5 |
| 1'''' (CH) | 102 |
| 2'''' (CH) | 71.6 |
| 3'''' (CH) | 72.3 |
| 4'''' (CH) | 83.9 |
| 5'''' (CH) | 68.9 |
| 6'''' (CH3) | 18.6 |
| 1''''' (CH) | 111.8 |
| 2''''' (CH) | 83.6 |
| 3''''' (CH) | 78 |
| 4''''' (CH) | 85.7 |
| 5''''' (CH2) | 61.6 |
| 1'''''' (CH) | 106.6 |
| 2'''''' (CH) | 76 |
| 3'''''' (CH) | 78.5 |
| 4'''''' (CH) | 70.6 |
| 5'''''' (CH2) | 67.4 |
| 4'''a (C) | 170.9 |
| 4'''b (CH3) | 20.8 |
