Spektraris NMR
3beta,21alpha,24-Trihydroxyolean-12-en-29-oic acid
Common Name: 3beta,21alpha,24-Trihydroxyolean-12-en-29-oic acid
Synonyms: 3beta,21alpha,24-Trihydroxyolean-12-en-29-oic acid
CAS Registry Number:
InChI: InChI=1S/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,25-,26-,27-,28+,29+,30+/m0/s1
InChIKey: InChIKey=ZXWLSOQCDSAYHO-RBGQDQRBSA-N
Formula: C30H48O5
Molecular Weight: 488.700258
Exact Mass: 488.350175
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Ohtani, K., Kasai, R., Yang, C.R., Yamasaki, K., Zhou, J., Tanaka, O. Phytochemistry (1994) 36, 139-45
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) | 39.5 |
| 2 (CH2) | 28.4 |
| 3 (CH) | 80.3 |
| 4 (C) | 43.3 |
| 5 (CH) | 56.6 |
| 6 (CH2) | 19.2 |
| 7 (CH2) | 33.6 |
| 8 (C) | 40.1 |
| 9 (CH) | 48.1 |
| 10 (C) | 37.4 |
| 11 (CH2) | 24.1 |
| 12 (CH) | 123 |
| 13 (C) | 144.8 |
| 14 (C) | 42.3 |
| 15 (CH2) | 26 |
| 16 (CH2) | 31 |
| 17 (C) | 33.3 |
| 18 (CH) | 46.8 |
| 19 (CH2) | 36.2 |
| 20 (C) | 48.8 |
| 21 (CH) | 72.5 |
| 22 (CH2) | 44 |
| 23 (CH3) | 23.7 |
| 24 (CH2) | 64.6 |
| 25 (CH3) | 15.8 |
| 26 (CH3) | 16.9 |
| 27 (CH3) | 25.7 |
| 28 (CH3) | 29 |
| 29 (C) | 179.9 |
| 30 (CH3) | 20.9 |
