Spektraris NMR
methyl 3a-hydroxy-25,26,27-trinor-24-oxotirucall-8-en-21-oate
Common Name: methyl 3a-hydroxy-25,26,27-trinor-24-oxotirucall-8-en-21-oate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H46O5/c1-19(32)35-25-14-15-28(4)22-13-17-29(5)21(20(9-8-18-31)26(33)34-7)12-16-30(29,6)23(22)10-11-24(28)27(25,2)3/h18,20-21,24-25H,8-17H2,1-7H3/t20-,21-,24-,25+,28+,29-,30+/m0/s1
InChIKey: InChIKey=HYKPPFRGVDNZNC-IMJUUJEHSA-N
Formula: C30H46O5
Molecular Weight: 486.684376
Exact Mass: 486.334525
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) | 30.5 |
| 2 (CH2) | 23.4 |
| 3 (CH) | 78 |
| 4 (C) | 36.8 |
| 5 (CH) | 45.9 |
| 6 (CH2) | 18.6 |
| 7 (CH2) | 26.6 |
| 8 (C) | 133.1 |
| 9 (C) | 134.4 |
| 10 (C) | 37.1 |
| 11 (CH2) | 21.9 |
| 12 (CH2) | 29.8 |
| 13 (C) | 44.4 |
| 14 (C) | 50 |
| 15 (CH2) | 27.1 |
| 16 (CH2) | 29.8 |
| 17 (CH) | 46.3 |
| 18 (CH3) | 16 |
| 19 (CH3) | 20 |
| 20 (CH) | 48.3 |
| 21 (C) | 176 |
| 22 (CH2) | 30.9 |
| 23 (CH2) | 41.7 |
| 24 (CH) | 201.2 |
| 28 (CH3) | 27.6 |
| 29 (CH3) | 21.9 |
| 30 (CH3) | 24.5 |
| 3a (C) | 170.8 |
| 3b (CH3) | 21.3 |
| 21a (CH3) | 51.3 |
