Spektraris NMR
methyl 2α,3β,pdiacetoxy-23-formyl-19α-hydroxyurs-l2-en-28-oate
Common Name: methyl 2α,3β,pdiacetoxy-23-formyl-19α-hydroxyurs-l2-en-28-oate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H52O8/c1-20-12-15-35(29(39)41-9)17-16-32(6)23(27(35)34(20,8)40)10-11-26-30(4)18-24(42-21(2)37)28(43-22(3)38)31(5,19-36)25(30)13-14-33(26,32)7/h10,19-20,24-28,40H,11-18H2,1-9H3/t20-,24-,25-,26-,27-,28+,30+,31+,32-,33-,34-,35+/m1/s1
InChIKey: InChIKey=RYPOTPDROJURQD-JTRUAZSVSA-N
Formula: C35H52O8
Molecular Weight: 600.783915
Exact Mass: 600.366219
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Durham, D.G., Liu, X.J., Richards, R.M.E. Phytochemistry (1994) 36, 1469-72
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 47.2 |
| 2 (CH) | 69.2 |
| 3 (CH) | 74.2 |
| 4 (C) | 55.1 |
| 5 (CH) | 47.6 |
| 6 (CH2) | 20.9 |
| 7 (CH2) | 32.4 |
| 8 (C) | 40.2 |
| 9 (CH) | 41.7 |
| 10 (C) | 38 |
| 11 (CH2) | 23.8 |
| 12 (CH) | 127.5 |
| 13 (C) | 139.5 |
| 14 (C) | 42.2 |
| 15 (CH2) | 30 |
| 16 (CH2) | 26.1 |
| 17 (C) | 48.5 |
| 18 (CH) | 54.4 |
| 19 (C) | 72.5 |
| 20 (CH) | 42.1 |
| 21 (CH2) | 25.9 |
| 22 (CH2) | 38 |
| 23 (CH) | 203.1 |
| 24 (CH3) | 10.5 |
| 25 (CH3) | 16.6 |
| 26 (CH3) | 16.8 |
| 27 (CH3) | 24.7 |
| 28 (C) | 178.4 |
| 29 (CH3) | 26.8 |
| 30 (CH3) | 16.7 |
| 2a (C) | 170.4 |
| 2b (CH3) | 20.5 |
| 3a (C) | 170.4 |
| 3b (CH3) | 20.5 |
| 28a (CH3) | 51.6 |
