Spektraris NMR
Atractyloside I
Common Name: Atractyloside I
Synonyms: Atractyloside I
CAS Registry Number:
InChI: InChI=1S/C27H44O13/c1-11-13-7-12(26(2,3)40-25-22(36)20(34)18(32)16(10-29)38-25)5-6-27(13,4)8-14(30)23(11)39-24-21(35)19(33)17(31)15(9-28)37-24/h12-13,15-22,24-25,28-29,31-36H,5-10H2,1-4H3/t12-,13+,15-,16-,17-,18-,19+,20+,21-,22-,24+,25+,27+/m1/s1
InChIKey: InChIKey=XMFJYFXSIKDRHJ-OJGKPVIHSA-N
Formula: C27H44O13
Molecular Weight: 576.631526
Exact Mass: 576.278191
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, 673-8
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Eudesmanes; 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) | 54.55 |
| 2 (C) | 194.89 |
| 3 (C) | 146.77 |
| 4 (C) | 151.07 |
| 5 (CH) | 47.51 |
| 6 (CH2) | 24.77 |
| 7 (CH) | 48.53 |
| 8 (CH2) | 22.15 |
| 9 (CH2) | 40.04 |
| 10 (C) | 37.08 |
| 11 (C) | 79.51 |
| 12 (CH3) | 23.53 |
| 13 (CH3) | 25.46 |
| 14 (CH3) | 16.97 |
| 15 (CH3) | 15.21 |
| 1' (CH) | 98.74 |
| 2' (CH) | 75.43 |
| 3' (CH) | 78.97 |
| 4' (CH) | 71.96 |
| 5' (CH) | 78.16 |
| 6' (CH2) | 63.14 |
| 1'' (CH) | 105.5 |
| 2'' (CH) | 76.22 |
| 3'' (CH) | 78.81 |
| 4'' (CH) | 71.43 |
| 5'' (CH) | 78.48 |
| 6'' (CH2) | 62.75 |
