Spektraris NMR
Tirucall-7-en-3,24-dione
Common Name: Tirucall-7-en-3,24-dione
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O2/c1-19(2)24(31)11-9-20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h10,19-22,25H,9,11-18H2,1-8H3/t20-,21-,22-,25-,28+,29+,30-/m0/s1
InChIKey: InChIKey=KFQMIVXPEFVNSH-MOLDNUTKSA-N
Formula: C30H48O2
Molecular Weight: 440.702043
Exact Mass: 440.365431
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Tanaka N., Duan H., Takaishi Y., Kawazoe K., Goto S. Phytochemistry (2002) 61, 93-8
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) | 38.6 |
| 2 (CH2) | 35 |
| 3 (C) | 216.9 |
| 4 (C) | 48 |
| 5 (CH) | 52.4 |
| 6 (CH2) | 24.5 |
| 7 (CH) | 118 |
| 8 (C) | 146 |
| 9 (CH) | 48.5 |
| 10 (C) | 35.1 |
| 11 (CH2) | 18.4 |
| 12 (CH2) | 33.7 |
| 13 (C) | 43.6 |
| 14 (C) | 51.4 |
| 15 (CH2) | 34.1 |
| 16 (CH2) | 29 |
| 17 (CH) | 53 |
| 18 (CH3) | 22.1 |
| 19 (CH3) | 12.9 |
| 20 (CH) | 35.7 |
| 21 (CH3) | 18.6 |
| 22 (CH2) | 28.5 |
| 23 (CH2) | 37.9 |
| 24 (C) | 215.2 |
| 25 (CH) | 40.9 |
| 26 (CH3) | 18.4 |
| 27 (CH3) | 18.5 |
| 28 (CH3) | 27.6 |
| 29 (CH3) | 24.7 |
| 30 (CH3) | 21.7 |
