Spektraris NMR
3,7-Dioxo-8,24Z-tirucalladien-26-oic acid
Common Name: 3,7-Dioxo-8,24Z-tirucalladien-26-oic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10-/t18-,20-,23-,28+,29-,30+/m0/s1
InChIKey: InChIKey=ZTKZZRIVAYGFSF-DPRJKQDGSA-N
Formula: C30H44O4
Molecular Weight: 468.66909
Exact Mass: 468.32396
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Makino, M., Motegi, T., Fujimoto, Y Phytochemistry (2004) 65, 891-6
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) | 35.5 |
| 2 (CH2) | 34.2 |
| 3 (C) | 214.5 |
| 4 (C) | 47.3 |
| 5 (CH) | 49.5 |
| 6 (CH2) | 36.2 |
| 7 (C) | 197.4 |
| 8 (C) | 139.4 |
| 9 (C) | 163.9 |
| 10 (C) | 39.1 |
| 11 (CH2) | 24 |
| 12 (CH2) | 29.8 |
| 13 (C) | 44.6 |
| 14 (C) | 47.7 |
| 15 (CH2) | 31.4 |
| 16 (CH2) | 28.6 |
| 17 (CH) | 48.6 |
| 18 (CH3) | 15.5 |
| 19 (CH3) | 18.1 |
| 20 (CH) | 36.2 |
| 21 (CH3) | 18.6 |
| 22 (CH2) | 35.8 |
| 23 (CH2) | 26.8 |
| 24 (CH) | 146.9 |
| 25 (C) | 126 |
| 26 (CH3) | 20.6 |
| 27 (C) | 173.1 |
| 28 (CH3) | 24.5 |
| 29 (CH3) | 21.4 |
| 30 (CH3) | 24.3 |
