Spektraris NMR
3a-Hydroxy-6-oxo-7,24Z-tirucalladien-26-oic acid
Common Name: 3a-Hydroxy-6-oxo-7,24Z-tirucalladien-26-oic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H46O4/c1-18(9-8-10-19(2)26(33)34)20-11-15-30(7)22-17-23(31)25-27(3,4)24(32)13-14-28(25,5)21(22)12-16-29(20,30)6/h10,17-18,20-21,24-25,32H,8-9,11-16H2,1-7H3,(H,33,34)/b19-10-/t18-,20-,21-,24+,25-,28+,29-,30+/m0/s1
InChIKey: InChIKey=PIYBJKWSNAZHMU-GCGVFAGHSA-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) | 31.7 |
| 2 (CH2) | 25.8 |
| 3 (CH) | 75.9 |
| 4 (C) | 37.5 |
| 5 (CH) | 60.9 |
| 6 (C) | 201.5 |
| 7 (CH) | 125.1 |
| 8 (C) | 150.1 |
| 9 (CH) | 50.5 |
| 10 (C) | 43.8 |
| 11 (CH2) | 17.7 |
| 12 (CH2) | 32.9 |
| 13 (C) | 43.1 |
| 14 (C) | 52.3 |
| 15 (CH2) | 33.1 |
| 16 (CH2) | 27.8 |
| 17 (CH) | 52.5 |
| 18 (CH3) | 21.7 |
| 19 (CH3) | 14.7 |
| 20 (CH) | 36.2 |
| 21 (CH3) | 18.4 |
| 22 (CH2) | 36 |
| 23 (CH2) | 27 |
| 24 (CH) | 142.2 |
| 25 (C) | 128.1 |
| 26 (CH3) | 21.5 |
| 27 (C) | 170.3 |
| 28 (CH3) | 29.1 |
| 29 (CH3) | 22.2 |
| 30 (CH3) | 25 |
