Spektraris NMR
Tirucalla-7,23,25-triene-3,6-dione
Common Name: Tirucalla-7,23,25-triene-3,6-dione
Synonyms: Tirucalla-7,23,25-triene-3,6-dione
CAS Registry Number:
InChI: InChI=1S/C30H44O2/c1-19(2)10-9-11-20(3)21-12-16-30(8)23-18-24(31)26-27(4,5)25(32)14-15-28(26,6)22(23)13-17-29(21,30)7/h9-10,18,20-22,26H,1,11-17H2,2-8H3/b10-9+/t20-,21-,22-,26-,28+,29-,30+/m0/s1
InChIKey: InChIKey=NIXXIFGWURTIOH-QLPCLJGKSA-N
Formula: C30H44O2
Molecular Weight: 436.67028
Exact Mass: 436.334131
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Liu, H., Heilmann, J., Rali, T., Sticher, O. J Nat Prod (2001) 64, 159-63
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Tirucallanes; 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) | 37.6 |
| 2 (CH2) | 34 |
| 3 (C) | 214.8 |
| 4 (C) | 47.1 |
| 5 (CH) | 65.3 |
| 6 (C) | 198.5 |
| 7 (CH) | 124.9 |
| 8 (C) | 170.9 |
| 9 (CH) | 49.7 |
| 10 (C) | 43.2 |
| 11 (CH2) | 17.7 |
| 12 (CH2) | 32.5 |
| 13 (C) | 43.1 |
| 14 (C) | 52.4 |
| 15 (CH2) | 33 |
| 16 (CH2) | 29.7 |
| 17 (CH) | 52.3 |
| 18 (CH3) | 21.9 |
| 19 (CH3) | 13.9 |
| 20 (CH) | 36.5 |
| 21 (CH3) | 18.5 |
| 22 (CH2) | 39.3 |
| 23 (CH) | 129 |
| 24 (CH) | 134.4 |
| 25 (C) | 142.2 |
| 26 (CH2) | 114.3 |
| 27 (CH3) | 18.7 |
| 28 (CH3) | 25.2 |
| 29 (CH3) | 21.7 |
| 30 (CH3) | 24.9 |
