Spektraris NMR
3alpha-Acetoxy-24-oxotirucalla-8,25-diene-21-oic acid methyl ester
Common Name: 3alpha-Acetoxy-24-oxotirucalla-8,25-diene-21-oic acid methyl ester
Synonyms: 3alpha-Acetoxy-24-oxotirucalla-8,25-diene-21-oic acid methyl ester
CAS Registry Number:
InChI: InChI=1S/C33H50O5/c1-20(2)26(35)12-10-22(29(36)37-9)23-14-18-33(8)25-11-13-27-30(4,5)28(38-21(3)34)16-17-31(27,6)24(25)15-19-32(23,33)7/h22-23,27-28H,1,10-19H2,2-9H3/t22-,23-,27-,28+,31+,32-,33+/m0/s1
InChIKey: InChIKey=DMKOLACWGPRQEG-CQGVWWTNSA-N
Formula: C33H50O5
Molecular Weight: 526.748347
Exact Mass: 526.365825
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Liu, Y., Abreu, P. Phytochemistry (2006) 67, 1309-15
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) | 30.4 |
| 2 (CH2) | 23.4 |
| 3 (CH) | 78 |
| 4 (C) | 36.8 |
| 5 (CH) | 45.8 |
| 6 (CH2) | 18.6 |
| 7 (CH2) | 25.8 |
| 8 (C) | 133.1 |
| 9 (C) | 134.4 |
| 10 (C) | 37.1 |
| 11 (CH2) | 21.3 |
| 12 (CH2) | 30.8 |
| 13 (C) | 44.4 |
| 14 (C) | 49.9 |
| 15 (CH2) | 27.1 |
| 16 (CH2) | 29.8 |
| 17 (CH) | 46.3 |
| 18 (CH3) | 16 |
| 19 (CH3) | 20 |
| 20 (CH) | 48.5 |
| 21 (C) | 176.4 |
| 22 (CH2) | 27.6 |
| 23 (CH2) | 35 |
| 24 (C) | 201.1 |
| 25 (C) | 144.4 |
| 26 (CH3) | 17.6 |
| 27 (CH2) | 124.5 |
| 28 (CH3) | 27.6 |
| 29 (CH3) | 21.9 |
| 30 (CH3) | 24.5 |
| 3a (C) | 170.8 |
| 3b (CH3) | 21.3 |
| 21a (CH3) | 51.2 |
