Spektraris NMR
3alpha,25-Dihydroxytirucalla-8-ene-21-oic acid methyl ester
Common Name: 3alpha,25-Dihydroxytirucalla-8-ene-21-oic acid methyl ester
Synonyms: 3alpha,25-Dihydroxytirucalla-8-ene-21-oic acid methyl ester
CAS Registry Number:
InChI: InChI=1S/C31H52O4/c1-27(2,34)16-9-10-20(26(33)35-8)21-13-18-31(7)23-11-12-24-28(3,4)25(32)15-17-29(24,5)22(23)14-19-30(21,31)6/h20-21,24-25,32,34H,9-19H2,1-8H3/t20-,21-,24-,25+,29+,30-,31+/m0/s1
InChIKey: InChIKey=ZRXAGZWWRWAQRP-GNUYNUDXSA-N
Formula: C31H52O4
Molecular Weight: 488.743352
Exact Mass: 488.38656
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Liu, Y., Abreu, P. Phytochemistry (2006) 67, 1309-15
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Tirucallanes; 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) | 30.9 |
| 2 (CH2) | 26.8 |
| 3 (CH) | 75.9 |
| 4 (C) | 37.6 |
| 5 (CH) | 44.8 |
| 6 (CH2) | 18.7 |
| 7 (CH2) | 26 |
| 8 (C) | 133.1 |
| 9 (C) | 134.4 |
| 10 (C) | 37.2 |
| 11 (CH2) | 21.4 |
| 12 (CH2) | 29.8 |
| 13 (C) | 44.3 |
| 14 (C) | 49.9 |
| 15 (CH2) | 27.2 |
| 16 (CH2) | 29.8 |
| 17 (CH) | 46.5 |
| 18 (CH3) | 16 |
| 19 (CH3) | 20 |
| 20 (CH) | 48.5 |
| 21 (C) | 176.7 |
| 22 (CH2) | 29.7 |
| 23 (CH2) | 29 |
| 24 (CH2) | 44.3 |
| 25 (C) | 73.1 |
| 26 (CH3) | 23.2 |
| 27 (CH3) | 26.5 |
| 28 (CH3) | 28.1 |
| 29 (CH3) | 22.2 |
| 30 (CH3) | 24.3 |
| 21a (CH3) | 51.2 |
