Spektraris NMR
3a-Hydroxy-7-oxo-8,24Z-tirucalladien-26-oic acid
Common Name: 3a-Hydroxy-7-oxo-8,24Z-tirucalladien-26-oic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H46O4/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/h10,18,20,23-24,32H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10-/t18-,20-,23-,24+,28+,29-,30+/m0/s1
InChIKey: InChIKey=ZNDCXCGTAALLTP-VHOFWECNSA-N
Formula: C30H46O4
Molecular Weight: 470.684971
Exact Mass: 470.33961
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) | 29.5 |
| 2 (CH2) | 26.5 |
| 3 (CH) | 74 |
| 4 (C) | 38 |
| 5 (CH) | 45.8 |
| 6 (CH2) | 36.2 |
| 7 (C) | 197.8 |
| 8 (C) | 138.8 |
| 9 (C) | 166.2 |
| 10 (C) | 39.6 |
| 11 (CH2) | 23.6 |
| 12 (CH2) | 30.2 |
| 13 (C) | 44.9 |
| 14 (C) | 48.1 |
| 15 (CH2) | 32.2 |
| 16 (CH2) | 29 |
| 17 (CH) | 49.1 |
| 18 (CH3) | 15.7 |
| 19 (CH3) | 18.5 |
| 20 (CH) | 36.7 |
| 21 (CH3) | 18.9 |
| 22 (CH2) | 36.5 |
| 23 (CH2) | 27 |
| 24 (CH) | 140.8 |
| 25 (C) | 129.7 |
| 26 (CH3) | 21.7 |
| 27 (C) | 172 |
| 28 (CH3) | 28.1 |
| 29 (CH3) | 22 |
| 30 (CH3) | 24.7 |
