Spektraris NMR
29-Acetoxy-3-oxotirucalla-7,24-diene-21-oic acid
Common Name: 29-Acetoxy-3-oxotirucalla-7,24-diene-21-oic acid
Synonyms: 29-Acetoxy-3-oxotirucalla-7,24-diene-21-oic acid
CAS Registry Number:
InChI: InChI=1S/C32H48O5/c1-20(2)9-8-10-22(28(35)36)23-13-17-32(7)25-11-12-26-29(4,24(25)14-18-31(23,32)6)16-15-27(34)30(26,5)19-37-21(3)33/h9,11,22-24,26H,8,10,12-19H2,1-7H3,(H,35,36)/t22-,23-,24-,26+,29+,30+,31-,32+/m0/s1
InChIKey: InChIKey=WNBQUUXWPDCLBL-SURDOKLXSA-N
Formula: C32H48O5
Molecular Weight: 512.72173
Exact Mass: 512.350175
NMR Solvent: C+M
MHz:
Calibration:
NMR references: 13C - Ma, C., Nakamura, N., Hattori, M., Kakuda, H., Qiao, J., Yu, H. J Nat Prod (2000) 63, 238-42
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) | 39.3 |
| 2 (CH2) | 35.8 |
| 3 (C) | 213.3 |
| 4 (C) | 54.3 |
| 5 (CH) | 52.1 |
| 6 (CH2) | 25.1 |
| 7 (CH) | 118 |
| 8 (C) | 148.8 |
| 9 (CH) | 48.5 |
| 10 (C) | 35.4 |
| 11 (CH2) | 18.3 |
| 12 (CH2) | 30.2 |
| 13 (C) | 43.5 |
| 14 (C) | 51.2 |
| 15 (CH2) | 33.7 |
| 16 (CH2) | 27.4 |
| 17 (CH) | 50 |
| 18 (CH3) | 22 |
| 19 (CH3) | 13.9 |
| 20 (CH) | 47.5 |
| 21 (C) | 181.8 |
| 22 (CH2) | 32.6 |
| 23 (CH2) | 26.3 |
| 24 (CH) | 123.6 |
| 25 (C) | 132.4 |
| 26 (CH3) | 26 |
| 27 (CH3) | 17.9 |
| 28 (CH3) | 20.1 |
| 29 (CH2) | 66.9 |
| 30 (CH3) | 27.6 |
| 29a (C) | 171 |
| 29b (CH3) | 21.1 |
