Spektraris NMR
21 β-benzoylsitakisogenin 3-O-β-D-glucuronopyranoside
Common Name: 21 β-benzoylsitakisogenin 3-O-β-D-glucuronopyranoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C43H62O10/c1-38(2)19-25-24-13-14-28-40(5)17-16-30(52-37-34(49)32(47)33(48)35(53-37)36(50)51)39(3,4)27(40)15-18-41(28,6)42(24,7)21-29(45)43(25,22-44)20-26(38)31(46)23-11-9-8-10-12-23/h8-13,25-30,32-35,37,44-45,47-49H,14-22H2,1-7H3,(H,50,51)/t25-,26+,27-,28+,29-,30-,32-,33-,34+,35-,37+,40-,41+,42+,43+/m0/s1
InChIKey: InChIKey=ODKZOESVYGUXED-OUTAWVKJSA-N
Formula: C43H62O10
Molecular Weight: 738.94802
Exact Mass: 738.434298
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Ye, W.C., Zhang, Q.W., Liu, X., Che, C.T., Zhao, S.X. Phytochemistry (2000) 53, 893-9
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) | 38.8 |
| 2 (CH2) | 26.6 |
| 3 (CH) | 89 |
| 4 (C) | 39.6 |
| 5 (CH) | 55.7 |
| 6 (CH2) | 18.4 |
| 7 (CH2) | 33 |
| 8 (C) | 40.1 |
| 9 (CH) | 47.1 |
| 10 (C) | 36.7 |
| 11 (CH2) | 23.9 |
| 12 (CH) | 123.1 |
| 13 (C) | 142.6 |
| 14 (C) | 43.7 |
| 15 (CH2) | 36.8 |
| 16 (CH) | 66.4 |
| 17 (C) | 43.8 |
| 18 (CH) | 44.2 |
| 19 (CH2) | 47.2 |
| 20 (C) | 36 |
| 21 (CH) | 75.6 |
| 22 (CH2) | 33.3 |
| 23 (CH3) | 28.2 |
| 24 (CH3) | 16.9 |
| 25 (CH3) | 15.7 |
| 26 (CH3) | 17 |
| 27 (CH3) | 27 |
| 28 (CH2) | 66.8 |
| 29 (CH3) | 29.2 |
| 30 (CH3) | 18.8 |
| 1' (CH) | 107.3 |
| 2' (CH) | 75.6 |
| 3' (CH) | 78.2 |
| 4' (CH) | 73.6 |
| 5' (CH) | 77.7 |
| 6' (C) | 173.3 |
| 21a (C) | 131.6 |
| 21b (C) | 129.9 |
| 21c (CH) | 128.9 |
| 21d (CH) | 133.2 |
| 21e (CH) | 128.9 |
| 21f (CH) | 129.9 |
| 21g (CH) | 166.3 |
