Spektraris NMR
25-O-ethylcimigenol-3-O-β-D-xylopyranoside
Common Name: 25-O-ethylcimigenol-3-O-β-D-xylopyranoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H60O9/c1-9-43-32(5,6)28-21-16-19(2)27-33(7)14-15-36-18-35(36)13-12-24(44-29-26(40)25(39)20(38)17-42-29)31(3,4)22(35)10-11-23(36)34(33,8)30(41)37(27,45-21)46-28/h19-30,38-41H,9-18H2,1-8H3/t19-,20-,21+,22+,23+,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1
InChIKey: InChIKey=HBZRKSYGQQRODJ-BTBILHNSSA-N
Formula: C37H60O9
Molecular Weight: 648.868318
Exact Mass: 648.423734
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Gao, J., Huang, F., Zhang, J., Zhu, G., Yang, M., Xiao, P. J Nat Prod (2006) 69, 1500-2
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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) | 32.9 |
| 2 (CH2) | 30.6 |
| 3 (CH) | 89 |
| 4 (C) | 41.8 |
| 5 (CH) | 47.7 |
| 6 (CH2) | 21.5 |
| 7 (CH2) | 26.8 |
| 8 (CH) | 49.1 |
| 9 (C) | 20.6 |
| 10 (C) | 27.1 |
| 11 (CH2) | 26.9 |
| 12 (CH2) | 34.5 |
| 13 (C) | 42.3 |
| 14 (C) | 48 |
| 15 (CH) | 80.6 |
| 16 (C) | 112.4 |
| 17 (CH) | 59.9 |
| 18 (CH3) | 20 |
| 19 (CH2) | 31.4 |
| 20 (CH) | 24.5 |
| 21 (CH3) | 20.1 |
| 22 (CH2) | 38.6 |
| 23 (CH) | 72 |
| 24 (CH) | 88.7 |
| 25 (C) | 76.5 |
| 26 (CH3) | 20.5 |
| 27 (CH3) | 23.4 |
| 28 (CH3) | 26.2 |
| 29 (CH3) | 15.9 |
| 30 (CH3) | 12.3 |
| 1' (CH) | 108.1 |
| 2' (CH) | 76 |
| 3' (CH) | 79.1 |
| 4' (CH) | 71.7 |
| 5' (CH2) | 67.6 |
| 25a (CH2) | 57.3 |
| 25b (CH3) | 16.9 |
