Spektraris NMR
3,6,19-Trihydroxy-23-oxo-12-ursen-28-oic acid
Common Name: 3,6,19-Trihydroxy-23-oxo-12-ursen-28-oic acid
Synonyms: 3,6,19-Trihydroxy-23-oxo-12-ursen-28-oic acid
CAS Registry Number:
InChI: InChI=1S/C30H46O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-20-25(2)11-10-21(33)26(3,16-31)23(25)19(32)15-28(20,27)5/h7,16-17,19-23,32-33,36H,8-15H2,1-6H3,(H,34,35)/t17-,19-,20-,21+,22-,23-,25-,26-,27-,28-,29-,30+/m1/s1
InChIKey: InChIKey=NBJMEEGTJUXGLI-UHVFENMYSA-N
Formula: C30H46O6
Molecular Weight: 502.683781
Exact Mass: 502.329439
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Aquino R., D'Agostino M., DeSimone F., Pizza C. Phytochemistry (1988) 27, 1827
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) | 40.5 |
| 2 (CH2) | 26.2 |
| 3 (CH) | 72.7 |
| 4 (C) | 56.4 |
| 5 (CH) | 49.6 |
| 6 (CH) | 70.8 |
| 7 (CH2) | 40.5 |
| 8 (C) | 39.7 |
| 9 (CH) | 47.7 |
| 10 (C) | 35.9 |
| 11 (CH2) | 23.7 |
| 12 (CH) | 128.6 |
| 13 (C) | 137.8 |
| 14 (C) | 42 |
| 15 (CH2) | 28.4 |
| 16 (CH2) | 25.6 |
| 17 (C) | 47.9 |
| 18 (CH) | 53.6 |
| 19 (C) | 73.2 |
| 20 (CH) | 41.5 |
| 21 (CH2) | 26.2 |
| 22 (CH2) | 37.7 |
| 23 (CH) | 209.3 |
| 24 (CH3) | 10.1 |
| 25 (CH3) | 17 |
| 26 (CH3) | 17.7 |
| 27 (CH3) | 24.5 |
| 28 (C) | 181.2 |
| 29 (CH3) | 27.1 |
| 30 (CH3) | 16.1 |
