Spektraris NMR
21,23-Dioxo-3,4-secotirucalla-4(28),7,24-triene-3-oic acid
Common Name: 21,23-Dioxo-3,4-secotirucalla-4(28),7,24-triene-3-oic acid
Synonyms: 21,23-Dioxo-3,4-secotirucalla-4(28),7,24-triene-3-oic acid
CAS Registry Number:
InChI: InChI=1S/C30H44O4/c1-19(2)16-22(32)17-21(18-31)24-10-14-30(7)26-9-8-23(20(3)4)28(5,13-12-27(33)34)25(26)11-15-29(24,30)6/h9,16,18,21,23-25H,3,8,10-15,17H2,1-2,4-7H3,(H,33,34)/t21-,23+,24+,25+,28+,29+,30-/m1/s1
InChIKey: InChIKey=BCDHYGLIKUTJAW-WSDROIDSSA-N
Formula: C30H44O4
Molecular Weight: 468.66909
Exact Mass: 468.32396
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Orisadipe, A.T., Adesomoju, A.A., D'Ambrosio, M., Guerriero, A., Okogun, J.I. Phytochemistry (2005) 66, 2324-8
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) | 31.5 |
| 2 (CH2) | 28 |
| 3 (C) | 179.9 |
| 4 (C) | 147.1 |
| 5 (CH) | 49.4 |
| 6 (CH2) | 30.1 |
| 7 (CH) | 118.5 |
| 8 (C) | 145.4 |
| 9 (CH) | 40.6 |
| 10 (C) | 36.7 |
| 11 (CH2) | 18.1 |
| 12 (CH2) | 32.7 |
| 13 (C) | 43.3 |
| 14 (C) | 50 |
| 15 (CH2) | 33.9 |
| 16 (CH2) | 27.5 |
| 17 (CH) | 49.1 |
| 18 (CH3) | 23.9 |
| 19 (CH3) | 15.8 |
| 20 (CH) | 49.3 |
| 21 (CH) | 204.7 |
| 22 (CH2) | 45.9 |
| 23 (C) | 198.6 |
| 24 (CH) | 122.9 |
| 25 (C) | 156.5 |
| 26 (CH3) | 27.8 |
| 27 (CH3) | 20.8 |
| 28 (CH2) | 114 |
| 29 (CH3) | 22.3 |
| 30 (CH3) | 27.4 |
