Spektraris NMR
(24Z)-3,4-secotirucalla-4(28),7,24-triene-3,26-dioic acid methyl ester
Common Name: (24Z)-3,4-secotirucalla-4(28),7,24-triene-3,26-dioic acid methyl ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H48O4/c1-20(2)23-12-13-26-25(29(23,5)17-16-27(32)35-8)15-19-30(6)24(14-18-31(26,30)7)21(3)10-9-11-22(4)28(33)34/h11,13,21,23-25H,1,9-10,12,14-19H2,2-8H3,(H,33,34)/b22-11-/t21-,23-,24-,25-,29-,30-,31+/m0/s1
InChIKey: InChIKey=ZLCJPEBHLRXQLF-GWKKQORJSA-N
Formula: C31H48O4
Molecular Weight: 484.711589
Exact Mass: 484.35526
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Benosman, A., Richomme, P., Sevenet, T., Hadi, A.H.A., Bruneton, J. Phytochemistry (1994) 37, 1143-5
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) | 26.9 |
| 2 (CH2) | 31.8 |
| 3 (C) | 174.7 |
| 4 (C) | 147.4 |
| 5 (CH) | 40.7 |
| 6 (CH2) | 28.2 |
| 7 (CH) | 117.8 |
| 8 (C) | 146.3 |
| 9 (CH) | 49.3 |
| 10 (C) | 36.7 |
| 11 (CH2) | 18.4 |
| 12 (CH2) | 33.6 |
| 13 (C) | 43.4 |
| 14 (C) | 51.4 |
| 15 (CH2) | 34.1 |
| 16 (CH2) | 28.1 |
| 17 (CH) | 52.9 |
| 18 (CH3) | 15.9 |
| 19 (CH3) | 22.1 |
| 20 (CH) | 36.1 |
| 21 (CH3) | 18.2 |
| 22 (CH2) | 35.7 |
| 23 (CH2) | 30.2 |
| 24 (CH) | 144.6 |
| 25 (C) | 126.5 |
| 26 (CH3) | 20.7 |
| 27 (C) | 174.7 |
| 28 (CH2) | 113.8 |
| 29 (CH3) | 22.4 |
| 30 (CH3) | 27.5 |
| 3a (CH3) | 56.6 |
