Spektraris NMR
19-Hydroxy-2,3-secours-12-ene-2,3,28-trioic Acid 3-Methyl Ester
Common Name: 19-Hydroxy-2,3-secours-12-ene-2,3,28-trioic Acid 3-Methyl Ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H48O7/c1-18-11-14-31(24(34)35)16-15-28(5)19(23(31)30(18,7)37)9-10-21-27(4,17-22(32)33)20(12-13-29(21,28)6)26(2,3)25(36)38-8/h9,18,20-21,23,37H,10-17H2,1-8H3,(H,32,33)(H,34,35)/t18-,20+,21-,23-,27+,28-,29-,30-,31+/m1/s1
InChIKey: InChIKey=XHIZTTHXBFOZAS-PIZDEICXSA-N
Formula: C31H48O7
Molecular Weight: 532.709803
Exact Mass: 532.340004
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Li, P.L., Lin, C.J., Zhang, Z.X., Jia, Z.J. Chem Biodivers (2007) 4, 17-24
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) | 41.5 |
| 2 (C) | 173.2 |
| 3 (C) | 179 |
| 4 (C) | 45.8 |
| 5 (CH) | 48.2 |
| 6 (CH2) | 20.7 |
| 7 (CH2) | 32 |
| 8 (C) | 39.5 |
| 9 (CH) | 38.4 |
| 10 (C) | 41.1 |
| 11 (CH2) | 23.5 |
| 12 (CH) | 127.5 |
| 13 (C) | 138.8 |
| 14 (C) | 42.1 |
| 15 (CH2) | 28.5 |
| 16 (CH2) | 25.6 |
| 17 (C) | 47.5 |
| 18 (CH) | 53.7 |
| 19 (C) | 71.8 |
| 20 (CH) | 41.5 |
| 21 (CH2) | 26 |
| 22 (CH2) | 37.6 |
| 23 (CH3) | 26.8 |
| 24 (CH3) | 23.5 |
| 25 (CH3) | 15.9 |
| 26 (CH3) | 16.3 |
| 27 (CH3) | 23.4 |
| 28 (C) | 179.9 |
| 29 (CH3) | 26.3 |
| 30 (CH3) | 18.5 |
| 3a (CH3) | 51 |
