Spektraris NMR
3beta-Hydroxy-7-oxours-12-ene-27,28-dioic acid
Common Name: 3beta-Hydroxy-7-oxours-12-ene-27,28-dioic acid
Synonyms: 3beta-Hydroxy-7-oxours-12-ene-27,28-dioic acid
CAS Registry Number:
InChI: InChI=1S/C30H44O6/c1-16-9-12-29(24(33)34)13-14-30(25(35)36)18(23(29)17(16)2)7-8-19-27(5)11-10-21(31)26(3,4)20(27)15-22(32)28(19,30)6/h7,16-17,19-21,23,31H,8-15H2,1-6H3,(H,33,34)(H,35,36)/t16-,17+,19-,20+,21+,23+,27-,28+,29+,30-/m1/s1
InChIKey: InChIKey=LHJFLBBQXFCCBE-QZGNISPTSA-N
Formula: C30H44O6
Molecular Weight: 500.6679
Exact Mass: 500.313789
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Aquino, R., DeTommasi, N., DeSimone, F., Pizza, C. Phytochemistry (1997) 45, 1035-40
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) | 40.3 |
| 2 (CH2) | 21.2 |
| 3 (CH) | 79.3 |
| 4 (C) | 39.8 |
| 5 (CH) | 56.4 |
| 6 (CH2) | 34.9 |
| 7 (C) | 212 |
| 8 (C) | 55.9 |
| 9 (CH) | 48 |
| 10 (C) | 37.1 |
| 11 (CH2) | 23.7 |
| 12 (CH) | 129 |
| 13 (C) | 135.5 |
| 14 (C) | 58.4 |
| 15 (CH2) | 26.6 |
| 16 (CH2) | 25.8 |
| 17 (C) | 47.9 |
| 18 (CH) | 55.7 |
| 19 (CH) | 39.6 |
| 20 (CH) | 38.6 |
| 21 (CH2) | 31.2 |
| 22 (CH2) | 36.8 |
| 23 (CH3) | 27.8 |
| 24 (CH3) | 16.2 |
| 25 (CH3) | 16.4 |
| 26 (CH3) | 18.1 |
| 27 (C) | 179.5 |
| 28 (C) | 182 |
| 29 (CH3) | 16.6 |
| 30 (CH3) | 21.4 |
