Spektraris NMR
Vaccaroside H
Common Name: Vaccaroside H
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C65H102O32/c1-24-46(92-53-42(77)35(70)29(69)23-85-53)41(76)45(80)54(86-24)96-51-50(95-55-43(78)37(72)31(22-67)90-55)47(88-26(3)68)25(2)87-58(51)97-59(83)65-18-16-60(4,5)20-28(65)27-10-11-32-61(6)14-13-34(64(9,84)33(61)12-15-63(32,8)62(27,7)17-19-65)91-57-49(40(75)39(74)48(93-57)52(81)82)94-56-44(79)38(73)36(71)30(21-66)89-56/h10,24-25,28-51,53-58,66-67,69-80,84H,11-23H2,1-9H3,(H,81,82)/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+,53-,54-,55-,56-,57+,58-,61+,62+,63+,64-,65-/m0/s1
InChIKey: InChIKey=SBIZKNGXUXXQOW-OTFXEPCASA-N
Formula: C65H102O32
Molecular Weight: 1395.488748
Exact Mass: 1394.635421
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) | 38.3 |
| 2 (CH2) | 27.2 |
| 3 (CH) | 92.1 |
| 4 (C) | 74.6 |
| 5 (C) | 55.2 |
| 6 (CH2) | 17.8 |
| 7 (CH2) | 32.5 |
| 8 (C) | 39.9 |
| 9 (C) | 47.8 |
| 10 (C) | 37.1 |
| 11 (CH2) | 23.8 |
| 12 (CH) | 122.4 |
| 13 (C) | 143.9 |
| 14 (C) | 42.3 |
| 15 (CH2) | 28.4 |
| 16 (CH2) | 23.3 |
| 17 (C) | 47.2 |
| 18 (C) | 42 |
| 19 (CH2) | 46.3 |
| 20 (C) | 30.6 |
| 21 (CH2) | 33.9 |
| 22 (CH2) | 32.2 |
| 24 (CH3) | 15.1 |
| 25 (CH3) | 18.8 |
| 26 (CH3) | 17.4 |
| 27 (CH3) | 25.7 |
| 28 (C) | 176.5 |
| 29 (CH3) | 32.9 |
| 30 (CH3) | 23.6 |
| 1' (CH) | 105.2 |
| 2' (CH) | 84.9 |
| 3' (CH) | 77.5 |
| 4' (CH) | 72.8 |
| 5' (CH) | 77.2 |
| 6' (C) | 172.4 |
| 1'' (CH) | 107.6 |
| 2'' (CH) | 74.3 |
| 3'' (CH) | 74.5 |
| 4'' (CH) | 69.8 |
| 5'' (CH) | 77.9 |
| 6'' (CH2) | 62 |
| 1''' (CH) | 94.2 |
| 2''' (CH) | 73.7 |
| 3''' (CH) | 81 |
| 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) | 84.8 |
| 5'''' (CH) | 68.5 |
| 6'''' (CH3) | 18.5 |
| 1''''' (CH) | 111.7 |
| 2''''' (CH) | 83.5 |
| 3''''' (CH) | 78 |
| 4''''' (CH) | 85.7 |
| 5''''' (CH2) | 61.9 |
| 1'''''' (CH) | 107.4 |
| 2'''''' (CH) | 76 |
| 3'''''' (CH) | 78.7 |
| 4'''''' (CH) | 70.7 |
| 5'''''' (CH2) | 67.4 |
| 4'''a (C) | 170.7 |
| 4'''b (CH3) | 20.7 |
