Spektraris NMR
3alpha,25-Dihydroxytirucalla-8-ene-21-oic acid
Common Name: 3alpha,25-Dihydroxytirucalla-8-ene-21-oic acid
Synonyms: 3alpha,25-Dihydroxytirucalla-8-ene-21-oic acid
CAS Registry Number:
InChI: InChI=1S/C30H50O4/c1-26(2,34)15-8-9-19(25(32)33)20-12-17-30(7)22-10-11-23-27(3,4)24(31)14-16-28(23,5)21(22)13-18-29(20,30)6/h19-20,23-24,31,34H,8-18H2,1-7H3,(H,32,33)/t19-,20-,23-,24+,28+,29-,30+/m0/s1
InChIKey: InChIKey=OXLMQAKCNSYPEG-OFOIOPPSSA-N
Formula: C30H50O4
Molecular Weight: 474.716734
Exact Mass: 474.37091
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) | 30.7 |
| 2 (CH2) | 26.1 |
| 3 (CH) | 75.9 |
| 4 (C) | 37.6 |
| 5 (CH) | 44.7 |
| 6 (CH2) | 18.8 |
| 7 (CH2) | 25.8 |
| 8 (C) | 133.2 |
| 9 (C) | 134.3 |
| 10 (C) | 37.7 |
| 11 (CH2) | 21.3 |
| 12 (CH2) | 30 |
| 13 (C) | 44.4 |
| 14 (C) | 49.8 |
| 15 (CH2) | 29.8 |
| 16 (CH2) | 27.1 |
| 17 (CH) | 46.3 |
| 18 (CH3) | 15.6 |
| 19 (CH3) | 19.9 |
| 20 (CH) | 43.4 |
| 21 (C) | 175.2 |
| 22 (CH2) | 30 |
| 23 (CH2) | 32.4 |
| 24 (CH2) | 39.2 |
| 25 (C) | 71 |
| 26 (CH3) | 23.9 |
| 27 (CH3) | 26.2 |
| 28 (CH3) | 28.1 |
| 29 (CH3) | 22.2 |
| 30 (CH3) | 24.2 |
