Spektraris NMR
Reglin
Common Name: Reglin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C50H70O8/c1-27(2)35-38(52)36-30(24-33-46(8)16-11-17-50(33,26-57-41(46)55)37(36)40(54)39(35)53)58-42(56)49-22-20-43(3,4)25-29(49)28-12-13-32-45(7)18-15-34(51)44(5,6)31(45)14-19-48(32,10)47(28,9)21-23-49/h12,27,29-34,51,53H,11,13-26H2,1-10H3/t29-,30+,31-,32+,33-,34-,45-,46-,47+,48+,49-,50+/m0/s1
InChIKey: InChIKey=VITHNLWMYSJJEU-UYGMOERRSA-N
Formula: C50H70O8
Molecular Weight: 799.087887
Exact Mass: 798.507069
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ortega, A., Cardenas, J., Gage, D.A., Maldonado, E. Phytochemistry (1995) 39, 931-3
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) | 38.5 |
| 2 (CH2) | 27.2 |
| 3 (CH) | 79.1 |
| 4 (C) | 38.8 |
| 5 (CH) | 55.3 |
| 6 (CH2) | 18.4 |
| 7 (CH2) | 32.8 |
| 8 (C) | 39.5 |
| 9 (CH) | 47.7 |
| 10 (C) | 37.1 |
| 11 (CH2) | 23.3 |
| 12 (CH) | 122.3 |
| 13 (C) | 143.4 |
| 14 (C) | 41.9 |
| 15 (CH2) | 27.3 |
| 16 (CH2) | 23.5 |
| 17 (C) | 46.8 |
| 18 (CH) | 41.3 |
| 19 (CH2) | 46.1 |
| 20 (C) | 30.6 |
| 21 (CH2) | 34 |
| 22 (CH2) | 32.4 |
| 23 (CH3) | 28.1 |
| 24 (CH3) | 15.6 |
| 25 (CH3) | 15.4 |
| 26 (CH3) | 17.4 |
| 27 (CH3) | 25.6 |
| 28 (C) | 175.4 |
| 29 (CH3) | 33 |
| 30 (CH3) | 23.6 |
| 1' (CH2) | 35.6 |
| 2' (CH2) | 20.9 |
| 3' (CH2) | 40.4 |
| 4' (C) | 41.9 |
| 5' (CH) | 42.9 |
| 6' (CH2) | 25.5 |
| 7' (CH) | 61.5 |
| 8' (C) | 140.7 |
| 9' (C) | 143.8 |
| 10' (C) | 37.6 |
| 11' (C) | 183.4 |
| 12' (C) | 150.6 |
| 13' (C) | 125.9 |
| 14' (C) | 184.2 |
| 15' (CH) | 24.6 |
| 16' (CH3) | 20.1 |
| 17' (CH3) | 19.5 |
| 18' (CH3) | 23.1 |
| 19' (C) | 174.7 |
| 20' (CH2) | 73.4 |
