Spektraris NMR
(23E)-25-hydroxy-3,4-seco-cycloart-23-en-3-oate
Common Name: (23E)-25-hydroxy-3,4-seco-cycloart-23-en-3-oate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H52O3/c1-21(2)23-11-12-25-29(7)16-13-24(22(3)10-9-15-27(4,5)33)28(29,6)18-19-31(25)20-30(23,31)17-14-26(32)34-8/h9,15,21-25,33H,10-14,16-20H2,1-8H3/b15-9+/t22-,23+,24-,25+,28-,29+,30-,31+/m1/s1
InChIKey: InChIKey=FORCSKKWCHFRJO-ZHKLWJNFSA-N
Formula: C31H52O3
Molecular Weight: 472.743947
Exact Mass: 472.391646
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Cabrera, G.M., Gallo, M., Seldes, A.M. J Nat Prod (1996) 59, 343-7
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) | 28.4 |
| 2 (CH2) | 31.7 |
| 3 (C) | 174.5 |
| 4 (CH) | 28.9 |
| 5 (CH) | 41.1 |
| 6 (CH2) | 20.7 |
| 7 (CH2) | 25.3 |
| 8 (CH) | 48.1 |
| 9 (C) | 21.4 |
| 10 (C) | 27.5 |
| 11 (CH2) | 27 |
| 12 (CH2) | 33 |
| 13 (C) | 45.1 |
| 14 (C) | 49 |
| 15 (CH2) | 35.7 |
| 16 (CH2) | 28 |
| 17 (CH) | 52 |
| 18 (CH3) | 18.2 |
| 19 (CH2) | 29.9 |
| 20 (CH) | 36.4 |
| 21 (CH3) | 18.2 |
| 22 (CH2) | 39 |
| 23 (CH) | 125.6 |
| 24 (CH) | 139.4 |
| 25 (C) | 70.7 |
| 26 (CH3) | 29.9 |
| 27 (CH3) | 29.9 |
| 28 (CH3) | 22.3 |
| 29 (CH3) | 17 |
| 30 (CH3) | 19.4 |
| 3a (CH3) | 51.5 |
