Spektraris NMR
3-Oxo-28-hydroxyurs-12-ene-30-oic acid
Common Name: 3-Oxo-28-hydroxyurs-12-ene-30-oic acid
Synonyms: 3-Oxo-28-hydroxyurs-12-ene-30-oic acid
CAS Registry Number:
InChI: InChI=1S/C30H46O4/c1-18-19(25(33)34)9-14-30(17-31)16-15-28(5)20(24(18)30)7-8-22-27(4)12-11-23(32)26(2,3)21(27)10-13-29(22,28)6/h7,18-19,21-22,24,31H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21-,22+,24-,27-,28+,29+,30+/m0/s1
InChIKey: InChIKey=KDBHZDDUZGESHE-UKDOZMRVSA-N
Formula: C30H46O4
Molecular Weight: 470.684971
Exact Mass: 470.33961
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Duan, H.Q., Takaishi, Y., Momota, H., Ohmoto, Y., Taki, T., Tori, M., Takaoka, S., Jia, Y.F., Li, D. Tetrahedron (2001) 57, 8413-24
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) | 39.5 |
| 2 (CH2) | 34.2 |
| 3 (C) | 217.8 |
| 4 (C) | 47.5 |
| 5 (CH) | 55.3 |
| 6 (CH2) | 19.7 |
| 7 (CH2) | 32.4 |
| 8 (C) | 40.1 |
| 9 (CH) | 46.9 |
| 10 (C) | 36.7 |
| 11 (CH2) | 23.7 |
| 12 (CH) | 125.8 |
| 13 (C) | 137.9 |
| 14 (C) | 42.2 |
| 15 (CH2) | 25.9 |
| 16 (CH2) | 23.3 |
| 17 (C) | 37.9 |
| 18 (CH) | 53 |
| 19 (CH) | 34.1 |
| 20 (CH) | 51.8 |
| 21 (CH2) | 25.1 |
| 22 (CH2) | 34.3 |
| 23 (CH3) | 26.5 |
| 24 (CH3) | 21.3 |
| 25 (CH3) | 15.5 |
| 26 (CH3) | 16.8 |
| 27 (CH3) | 23.5 |
| 28 (CH2) | 69.3 |
| 29 (CH3) | 18 |
| 30 (C) | 181.6 |
