Spektraris NMR
3,8-Dioxo-7b-hydroxy-7,9-cycro-7,8-seco-24Z-tirucalladien-26-oic acid
Common Name: 3,8-Dioxo-7b-hydroxy-7,9-cycro-7,8-seco-24Z-tirucalladien-26-oic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H46O5/c1-18(9-8-10-19(2)24(33)34)20-11-13-29(7)25(35)30(16-15-27(20,29)5)23(32)17-21-26(3,4)22(31)12-14-28(21,30)6/h10,18,20-21,23,32H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10-/t18-,20-,21-,23-,27-,28-,29+,30-/m0/s1
InChIKey: InChIKey=NRHGLEFWYOMSMY-NBIZHPMCSA-N
Formula: C30H46O5
Molecular Weight: 486.684376
Exact Mass: 486.334525
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Makino, M., Motegi, T., Fujimoto, Y Phytochemistry (2004) 65, 891-6
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) | 34.5 |
| 3 (C) | 219.4 |
| 4 (C) | 46.3 |
| 5 (CH) | 48.7 |
| 6 (CH2) | 35.7 |
| 7 (CH) | 75.9 |
| 8 (C) | 219.6 |
| 9 (C) | 62.2 |
| 10 (C) | 48 |
| 11 (CH2) | 24.5 |
| 12 (CH2) | 31.1 |
| 13 (C) | 46.2 |
| 14 (C) | 61.3 |
| 15 (CH2) | 29.8 |
| 16 (CH2) | 26.5 |
| 17 (CH) | 49.9 |
| 18 (CH3) | 16.8 |
| 19 (CH3) | 19.6 |
| 20 (CH) | 35.3 |
| 21 (CH3) | 18.6 |
| 22 (CH2) | 35.4 |
| 23 (CH2) | 26.7 |
| 24 (CH) | 146.6 |
| 25 (C) | 126.2 |
| 26 (CH3) | 20.5 |
| 27 (C) | 173.1 |
| 28 (CH3) | 29.3 |
| 29 (CH3) | 21.9 |
| 30 (CH3) | 22.5 |
