Spektraris NMR
Atractyloside A
Common Name: Atractyloside A
Synonyms: Atractyloside A
CAS Registry Number:
InChI: InChI=1S/C21H36O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-13,15-18,22-23,25-29H,4-9H2,1-3H3/t10-,11-,12+,13-,15-,16+,17-,18+,20+,21+/m1/s1
InChIKey: InChIKey=QNBLVYVBWDIWDM-BSLJOXIBSA-N
Formula: C21H36O10
Molecular Weight: 448.50537
Exact Mass: 448.230847
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Kitajima, J., Kamoshita, A., Ishikawa, T., Takano, A., Fukuda, T., Isoda, S., Ida, Y. Chem Pharm Bull (2003) 51, 152-7
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Guaianes; 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) | 43.58 |
| 2 (CH2) | 36.13 |
| 3 (C) | 220.47 |
| 4 (C) | 80.96 |
| 5 (CH) | 46.58 |
| 6 (CH2) | 29.83 |
| 7 (CH) | 48.85 |
| 8 (CH2) | 23.25 |
| 9 (CH2) | 36.05 |
| 10 (C) | 74.35 |
| 11 (C) | 81.02 |
| 12 (CH3) | 24.45 |
| 13 (CH3) | 24.45 |
| 14 (CH2) | 70.07 |
| 15 (CH3) | 19.11 |
| 1' (CH) | 98.65 |
| 2' (CH) | 75.43 |
| 3' (CH) | 78.84 |
| 4' (CH) | 71.67 |
| 5' (CH) | 78.16 |
| 6' (CH2) | 62.7 |
