Spektraris NMR
3alpha,25-Dihydroxy-24-(2-hydroxyethyl)tirucalla-8-ene-21-oic acid
Common Name: 3alpha,25-Dihydroxy-24-(2-hydroxyethyl)tirucalla-8-ene-21-oic acid
Synonyms: 3alpha,25-Dihydroxy-24-(2-hydroxyethyl)tirucalla-8-ene-21-oic acid
CAS Registry Number:
InChI: InChI=1S/C32H54O5/c1-28(2)25-11-10-24-23(30(25,5)16-14-26(28)34)13-18-31(6)22(12-17-32(24,31)7)21(27(35)36)9-8-20(15-19-33)29(3,4)37/h20-22,25-26,33-34,37H,8-19H2,1-7H3,(H,35,36)/t20?,21-,22-,25-,26+,30+,31-,32+/m0/s1
InChIKey: InChIKey=NXQZDWWJEWCQPT-LNSILQRZSA-N
Formula: C32H54O5
Molecular Weight: 518.769374
Exact Mass: 518.397125
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) | 31 |
| 2 (CH2) | 25.9 |
| 3 (CH) | 75.9 |
| 4 (C) | 37.7 |
| 5 (CH) | 44.8 |
| 6 (CH2) | 18.8 |
| 7 (CH2) | 26.5 |
| 8 (C) | 133.1 |
| 9 (C) | 134.5 |
| 10 (C) | 37.3 |
| 11 (CH2) | 21.4 |
| 12 (CH2) | 29.8 |
| 13 (C) | 44.4 |
| 14 (C) | 49.9 |
| 15 (CH2) | 27.1 |
| 16 (CH2) | 29.7 |
| 17 (CH) | 46.5 |
| 18 (CH3) | 16.1 |
| 19 (CH3) | 20 |
| 20 (CH) | 48.6 |
| 21 (C) | 176.2 |
| 22 (CH2) | 29.7 |
| 23 (CH2) | 28.3 |
| 24 (CH) | 44.4 |
| 25 (C) | 73.1 |
| 26 (CH3) | 23.2 |
| 27 (CH3) | 26.5 |
| 28 (CH3) | 28.1 |
| 29 (CH3) | 22.3 |
| 30 (CH3) | 24.5 |
| 24a (CH2) | 29.5 |
| 24b (CH2) | 60 |
