Spektraris NMR
6,19-Dihydroxyurs-12-en-3-oxo-28-oic acid
Common Name: 6,19-Dihydroxyurs-12-en-3-oxo-28-oic acid
Synonyms: 6,19-Dihydroxyurs-12-en-3-oxo-28-oic acid
CAS Registry Number:
InChI: InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-20,22-23,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20-,22-,23+,26-,27-,28-,29-,30+/m1/s1
InChIKey: InChIKey=FBFIXJZBTJKFHW-YMRXGCIXSA-N
Formula: C30H46O5
Molecular Weight: 486.684376
Exact Mass: 486.334525
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) | 40.2 |
| 2 (CH2) | 35.2 |
| 3 (C) | 220.5 |
| 4 (C) | 50.1 |
| 5 (CH) | 58.1 |
| 6 (CH) | 69.3 |
| 7 (CH2) | 41.6 |
| 8 (C) | 39.1 |
| 9 (CH) | 47.9 |
| 10 (C) | 36.2 |
| 11 (CH2) | 24.2 |
| 12 (CH) | 129.5 |
| 13 (C) | 139 |
| 14 (C) | 42.9 |
| 15 (CH2) | 29.5 |
| 16 (CH2) | 25.9 |
| 17 (C) | 47.8 |
| 18 (CH) | 55.2 |
| 19 (C) | 73.6 |
| 20 (CH) | 42.9 |
| 21 (CH2) | 26.8 |
| 22 (CH2) | 31.5 |
| 23 (CH3) | 24.6 |
| 24 (CH3) | 27.3 |
| 25 (CH3) | 16.5 |
| 26 (CH3) | 18.7 |
| 27 (CH3) | 24.2 |
| 28 (C) | 182 |
| 29 (CH3) | 27 |
| 30 (CH3) | 16.5 |
