Spektraris NMR
Clethric acid
Common Name: Clethric acid
Synonyms: Clethric acid
CAS Registry Number:
InChI: InChI=1S/C30H48O6/c1-18-8-13-29(24(34)35)15-14-26(3)19(23(29)28(18,5)36)6-7-20-25(2)11-10-22(33)30(16-31,17-32)21(25)9-12-27(20,26)4/h6,18,20-23,31-33,36H,7-17H2,1-5H3,(H,34,35)/t18-,20-,21-,22-,23-,25-,26-,27-,28-,29+/m1/s1
InChIKey: InChIKey=MDDPTIWFHAUVPJ-YIHHDBOSSA-N
Formula: C30H48O6
Molecular Weight: 504.699663
Exact Mass: 504.345089
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Zhao, W.M., Wolfender, J.L., Hostettmann, K., Cheng, K.F., Xu, R.S., Qin, G.W. Phytochemistry (1997) 45, 1073-8
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 33.7 |
| 2 (CH2) | 26.3 |
| 3 (CH) | 69.8 |
| 4 (C) | 46 |
| 5 (CH) | 45 |
| 6 (CH2) | 19.1 |
| 7 (CH2) | 33.7 |
| 8 (C) | 40.4 |
| 9 (CH) | 47.8 |
| 10 (C) | 37.2 |
| 11 (CH2) | 24.2 |
| 12 (CH) | 127.9 |
| 13 (C) | 139.9 |
| 14 (C) | 42 |
| 15 (CH2) | 29.2 |
| 16 (CH2) | 26.9 |
| 17 (C) | 48.2 |
| 18 (CH) | 54.5 |
| 19 (C) | 72.6 |
| 20 (CH) | 42.3 |
| 21 (CH2) | 26.3 |
| 22 (CH2) | 38.4 |
| 23 (CH2) | 69.1 |
| 24 (CH2) | 64.5 |
| 25 (CH3) | 15.6 |
| 26 (CH3) | 17.1 |
| 27 (CH3) | 24.5 |
| 28 (C) | 180.8 |
| 29 (CH3) | 27 |
| 30 (CH3) | 16.7 |
