Spektraris NMR
Isobrucein A
Common Name: Isobrucein A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C26H34O11/c1-10(2)6-15(28)37-17-19-25-9-35-26(19,23(33)34-5)21(31)16(29)18(25)24(4)12(8-14(25)36-22(17)32)11(3)7-13(27)20(24)30/h7,10,12,14,16-21,29-31H,6,8-9H2,1-5H3/t12-,14+,16+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1
InChIKey: InChIKey=NTBOLWMPXFGUHO-FTSLJJEMSA-N
Formula: C26H34O11
Molecular Weight: 522.542573
Exact Mass: 522.210112
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Hamburger, M., Cordell, G. Planta Med (1988) 0, 352
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Picrasanes; 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 (CH) | 81.1 |
| 2 (C) | 198.1 |
| 3 (CH) | 124.07 |
| 4 (C) | 163 |
| 5 (CH) | 42.36 |
| 6 (CH2) | 27.39 |
| 7 (CH) | 82.4 |
| 8 (C) | 45.15 |
| 9 (CH) | 40.61 |
| 10 (C) | 47.35 |
| 11 (CH) | 73.56 |
| 12 (CH) | 73.96 |
| 13 (C) | 81.22 |
| 14 (CH) | 48.5 |
| 15 (CH) | 67.29 |
| 16 (C) | 167.24 |
| 17 (CH2) | 72.09 |
| 18 (C) | 169.89 |
| 19 (CH3) | 9.38 |
| 28 (CH3) | 20.95 |
| 15a (C) | 170.1 |
| 15b (CH2) | 42.23 |
| 15c (CH) | 24.86 |
| 15d (CH3) | 22.01 |
| 15ca (CH3) | 22.01 |
| 18a (CH3) | 52.02 |
