Spektraris NMR
Isobalaendiol
Common Name: Isobalaendiol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H36O4/c1-14-11-21-27(5)10-9-26(4)18(8-7-17-16(3)24(31)20(29)12-19(17)26)22(27)15(2)13-28(21,6)25(32)23(14)30/h7-8,12,14,21,23,25,30-32H,9-11,13H2,1-6H3/t14-,21-,23+,25+,26+,27-,28+/m0/s1
InChIKey: InChIKey=XIOIYRAFJRKQEJ-ZVYCQVFISA-N
Formula: C28H36O4
Molecular Weight: 436.584092
Exact Mass: 436.26136
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Fernando H.C., Gunatilaka A.A.L., Tezuka Y., Kikuchi T. Tetrahedron (1989) 45, 5867
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Celastranes; 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 (CH) | 120 |
| 2 (C) | 178.1 |
| 3 (C) | 146.3 |
| 4 (C) | 116.9 |
| 5 (C) | 127.8 |
| 6 (CH) | 134.5 |
| 7 (CH) | 121.5 |
| 8 (C) | 160.1 |
| 9 (C) | 44.6 |
| 10 (C) | 159.4 |
| 11 (CH2) | 37.5 |
| 12 (CH2) | 35.1 |
| 13 (C) | 42.5 |
| 14 (C) | 136.4 |
| 15 (C) | 128.8 |
| 16 (CH2) | 37.7 |
| 17 (C) | 40 |
| 18 (CH) | 43.1 |
| 19 (CH2) | 34.3 |
| 20 (CH) | 33 |
| 21 (CH) | 74.2 |
| 22 (CH) | 80 |
| 23 (CH3) | 10.4 |
| 25 (CH3) | 29.4 |
| 26 (CH3) | 21.9 |
| 27 (CH3) | 24.4 |
| 28 (CH3) | 27.4 |
| 29 (CH3) | 18.6 |
