Spektraris NMR
Hederagenin 3-O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-3)-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranoside
Common Name: Hederagenin 3-O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-3)-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranoside
Synonyms: Hederagenin 3-O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-3)-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranoside
CAS Registry Number:
InChI: InChI=1S/C53H86O22/c1-23-32(58)41(74-44-38(64)36(62)40(28(20-55)71-44)73-43-37(63)35(61)34(60)27(19-54)70-43)39(65)45(69-23)75-42-33(59)26(57)21-68-46(42)72-31-11-12-49(4)29(50(31,5)22-56)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,47(66)67)17-15-51(24,52)6/h8,23,25-46,54-65H,9-22H2,1-7H3,(H,66,67)/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1
InChIKey: InChIKey=KPDVIKCSTOVVEA-KZFFKTSUSA-N
Formula: C53H86O22
Molecular Weight: 1075.238816
Exact Mass: 1074.561074
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Bang, S.C., Kim, Y., Lee, J.H., Ahn, B.Z. J Nat Prod (2005) 68, 268-72
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) | 39.2 |
| 2 (CH2) | 26.5 |
| 3 (CH) | 81.4 |
| 4 (C) | 43.8 |
| 5 (CH) | 47.8 |
| 6 (CH2) | 18.3 |
| 7 (CH2) | 33 |
| 8 (C) | 39.9 |
| 9 (CH) | 48.4 |
| 10 (C) | 37.1 |
| 11 (CH2) | 24 |
| 12 (CH) | 122.6 |
| 13 (C) | 145.3 |
| 14 (C) | 42.4 |
| 15 (CH2) | 28.6 |
| 16 (CH2) | 24 |
| 17 (C) | 46.9 |
| 18 (CH) | 42.3 |
| 19 (CH2) | 46.8 |
| 20 (C) | 31.1 |
| 21 (CH2) | 34.4 |
| 22 (CH2) | 30.1 |
| 23 (CH2) | 64.3 |
| 24 (CH3) | 14.3 |
| 25 (CH3) | 16.3 |
| 26 (CH3) | 17.7 |
| 27 (CH3) | 26.4 |
| 28 (C) | 181.1 |
| 29 (CH3) | 33.5 |
| 30 (CH3) | 24 |
| 1' (CH) | 105.1 |
| 2' (CH) | 75.6 |
| 3' (CH) | 74.9 |
| 4' (CH) | 69.8 |
| 5' (CH2) | 66.3 |
| 1'' (CH) | 101.6 |
| 2'' (CH) | 71.9 |
| 3'' (CH) | 83.7 |
| 4'' (CH) | 73.1 |
| 5'' (CH) | 69.8 |
| 6'' (CH3) | 18.6 |
| 1''' (CH) | 106.7 |
| 2''' (CH) | 75.6 |
| 3''' (CH) | 76.8 |
| 4''' (CH) | 81.1 |
| 5''' (CH) | 76.9 |
| 6''' (CH2) | 61.9 |
| 1'''' (CH) | 104.9 |
| 2'''' (CH) | 75.1 |
| 3'''' (CH) | 78.4 |
| 4'''' (CH) | 71.6 |
| 5'''' (CH) | 78.5 |
| 6'''' (CH2) | 62.5 |
