Spektraris NMR
1-O-Acetylkhayanolide A
Common Name: 1-O-Acetylkhayanolide A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H34O11/c1-13(30)39-27-12-24(2)19(18(33)23(35)36-5)26(27,4)15-6-8-25(3)22(14-7-9-37-11-14)38-16(31)10-28(25)29(15,40-28)20(27)17(32)21(24)34/h7,9,11,15,18-22,33-34H,6,8,10,12H2,1-5H3/t15-,18-,19+,20+,21-,22+,24-,25+,26-,27?,28+,29+/m1/s1
InChIKey: InChIKey=OQWXSIPGIIEHTO-GWQIAXHXSA-N
Formula: C29H34O11
Molecular Weight: 558.574781
Exact Mass: 558.210112
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Nakatani, M., Abdelgaleil, S.A., Kurawaki, J., Okamura, H., Iwagawa, T., Doe, M. J Nat Prod (2001) 64, 1261-5
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Limonoids; 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 (C) | 90.6 |
| 2 (C) | 209.8 |
| 3 (CH) | 85.2 |
| 4 (C) | 44.1 |
| 5 (CH) | 43.7 |
| 6 (CH) | 72.2 |
| 7 (C) | 174.7 |
| 8 (C) | 75.2 |
| 9 (CH) | 54.4 |
| 10 (C) | 58.8 |
| 11 (CH2) | 18.9 |
| 12 (CH2) | 31.3 |
| 13 (C) | 36.3 |
| 14 (C) | 63.9 |
| 15 (CH2) | 36.3 |
| 16 (C) | 169.4 |
| 17 (CH) | 76.8 |
| 18 (CH3) | 16.1 |
| 19 (CH3) | 18.3 |
| 20 (C) | 120.4 |
| 21 (CH) | 141.1 |
| 22 (CH) | 109.9 |
| 23 (CH) | 143.3 |
| 28 (CH3) | 18.8 |
| 29 (CH2) | 40.6 |
| 30 (CH) | 57.6 |
| 1a (C) | 170 |
| 1b (CH3) | 21.7 |
| 7a (CH3) | 52.6 |
