Spektraris NMR
Atractyloside
Common Name: Atractyloside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H46O16S2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/t16-,17-,18-,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-/m1/s1
InChIKey: InChIKey=FYQXODZRNSCOTR-QLKRWLHJSA-N
Formula: C30H46O16S2
Molecular Weight: 726.81
Exact Mass: 726.222727
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Roeder, E., Bourauel, T., Meier, U., Wiedenfeld, H. Phytochemistry (1994) 37, 353-5
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Kauranes; 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) | 47.9 |
| 2 (CH) | 72.6 |
| 3 (CH2) | 35.2 |
| 4 (CH) | 45.6 |
| 5 (CH) | 49.4 |
| 6 (CH2) | 25.8 |
| 7 (CH2) | 35.9 |
| 8 (C) | 47.2 |
| 9 (CH) | 52.7 |
| 10 (C) | 40.2 |
| 11 (CH2) | 17.9 |
| 12 (CH2) | 32.3 |
| 13 (CH) | 41.8 |
| 14 (CH2) | 36 |
| 15 (CH) | 81.3 |
| 16 (C) | 159.5 |
| 17 (CH2) | 107.4 |
| 19 (C) | 178.4 |
| 20 (CH3) | 16.9 |
| 1' (CH) | 98.1 |
| 2' (CH) | 71.9 |
| 3' (CH) | 77.7 |
| 4' (CH) | 73.6 |
| 5' (CH) | 75.3 |
| 6' (CH2) | 61.1 |
| 2'a (C) | 170.7 |
| 2'b (CH2) | 43 |
| 2'c (CH) | 24.7 |
| 2'd (CH3) | 22.5 |
| 2'e (CH3) | 22.5 |
