Spektraris NMR
(20S)-3beta-(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyloxy)-20-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyloxy)-25-hydroperoxydammara-23-ene-12beta-ol
Common Name: (20S)-3beta-(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyloxy)-20-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyloxy)-25-hydroperoxydammara-23-ene-12beta-ol
Synonyms: (20S)-3beta-(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyloxy)-20-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyloxy)-25-hydroperoxydammara-23-ene-12beta-ol
CAS Registry Number:
InChI: InChI=1S/C53H90O24/c1-48(2,77-68)13-9-14-53(8,76-46-42(67)38(63)36(61)28(73-46)22-70-44-40(65)33(58)25(57)21-69-44)23-10-16-52(7)32(23)24(56)18-30-50(5)15-12-31(49(3,4)29(50)11-17-51(30,52)6)74-47-43(39(64)35(60)27(20-55)72-47)75-45-41(66)37(62)34(59)26(19-54)71-45/h9,13,23-47,54-68H,10-12,14-22H2,1-8H3/b13-9+/t23-,24+,25+,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,50-,51+,52+,53-/m0/s1
InChIKey: InChIKey=BXYLFYMKNYMCSK-LDOZHGPASA-N
Formula: C53H90O24
Molecular Weight: 1111.269389
Exact Mass: 1110.582204
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Liu, X., Ye, W., Mo, Z., Yu, B., Wu, H., Zhao, S., Che, C., Hsiao, W.L. Planta Med (2005) 71, 880-4
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Dammaranes; 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) | 39.2 |
| 2 (CH2) | 26.9 |
| 3 (CH) | 89 |
| 4 (C) | 39.8 |
| 5 (CH) | 56.5 |
| 6 (CH2) | 18.6 |
| 7 (CH2) | 35.2 |
| 8 (C) | 40.1 |
| 9 (CH) | 50.2 |
| 10 (C) | 37 |
| 11 (CH2) | 31 |
| 12 (CH) | 70.5 |
| 13 (CH) | 49.7 |
| 14 (C) | 51.5 |
| 15 (CH2) | 30.7 |
| 16 (CH2) | 26.5 |
| 17 (CH) | 52 |
| 18 (CH3) | 16.1 |
| 19 (CH3) | 16.5 |
| 20 (C) | 83.2 |
| 21 (CH3) | 23.4 |
| 22 (CH2) | 40.1 |
| 23 (CH) | 126.6 |
| 24 (CH) | 138 |
| 25 (C) | 81.3 |
| 26 (CH3) | 25.2 |
| 27 (CH3) | 25.6 |
| 28 (CH3) | 28.3 |
| 29 (CH3) | 16.8 |
| 30 (CH3) | 17.4 |
| 1' (CH) | 105.1 |
| 2' (CH) | 83.5 |
| 3' (CH) | 78 |
| 4' (CH) | 71.7 |
| 5' (CH) | 78.2 |
| 6' (CH2) | 62.7 |
| 1'' (CH) | 106.1 |
| 2'' (CH) | 77 |
| 3'' (CH) | 78.4 |
| 4'' (CH) | 71.7 |
| 5'' (CH) | 78.3 |
| 6'' (CH2) | 62.9 |
| 1''' (CH) | 98.2 |
| 2''' (CH) | 74.8 |
| 3''' (CH) | 79 |
| 4''' (CH) | 71.7 |
| 5''' (CH) | 76.8 |
| 6''' (CH2) | 70 |
| 1'''' (CH) | 105.6 |
| 2'''' (CH) | 74.7 |
| 3'''' (CH) | 78 |
| 4'''' (CH) | 71.2 |
| 5'''' (CH2) | 67.1 |
