Spektraris NMR
21,23-epoxy-7α,21-dihydroxyapotirucalla-14,24-dien-3-one
Common Name: 21,23-epoxy-7α,21-dihydroxyapotirucalla-14,24-dien-3-one
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H52O6/c1-19(2)15-27(37)40-26-11-12-32(7)23-10-13-34-18-35(34,33(23,8)25(36)17-24(32)30(26,3)4)14-9-21(34)20-16-22(39-29(20)38)28-31(5,6)41-28/h19-24,26,28H,9-18H2,1-8H3/t20-,21?,22+,23+,24-,26-,28-,32+,33-,34+,35+/m0/s1
InChIKey: InChIKey=ITIPJXALXUQJIK-JDJDYGRESA-N
Formula: C35H52O6
Molecular Weight: 568.785105
Exact Mass: 568.376389
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Kamperdick, C., Lien, T.P., Adam, G., Sung, T.V. J Nat Prod (2003) 66, 675-8
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloapotirucallanes; 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) | 38.4 |
| 2 (CH2) | 23.3 |
| 3 (CH) | 79.7 |
| 4 (C) | 38.1 |
| 5 (CH) | 54.8 |
| 6 (CH2) | 35.6 |
| 7 (C) | 214.6 |
| 8 (C) | 49.9 |
| 9 (CH) | 51.4 |
| 10 (C) | 36.9 |
| 11 (CH2) | 17.1 |
| 12 (CH2) | 26.9 |
| 13 (C) | 28.6 |
| 14 (C) | 33.6 |
| 15 (CH2) | 28.2 |
| 16 (CH2) | 21.2 |
| 17 (CH) | 44.7 |
| 18 (CH2) | 15.1 |
| 19 (CH3) | 16.2 |
| 20 (CH) | 40.7 |
| 21 (C) | 178.1 |
| 22 (CH2) | 26.3 |
| 23 (CH) | 78.5 |
| 24 (CH) | 64.3 |
| 25 (C) | 57.3 |
| 26 (CH3) | 24.8 |
| 27 (CH3) | 19.4 |
| 28 (CH3) | 27.4 |
| 29 (CH3) | 16 |
| 30 (CH3) | 18.8 |
| 1a (C) | 172.9 |
| 1b (CH2) | 43.8 |
| 1c (CH) | 25.7 |
| 1d (CH3) | 22.4 |
| 1e (CH3) | 22.3 |
