Spektraris NMR
Aquaticoside A
Common Name: Aquaticoside A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C23H28O11/c1-10-14(24)7-12-13(20(28)29)8-32-22(16(10)12)34-23-19(27)18(26)17(25)15(33-23)9-31-21(30)11-5-3-2-4-6-11/h2-6,8,10,12,14-19,22-27H,7,9H2,1H3,(H,28,29)/t10-,12-,14+,15-,16-,17-,18+,19-,22+,23+/m1/s1
InChIKey: InChIKey=ZNNVCFZOBVEZBI-UHUUVRPWSA-N
Formula: C23H28O11
Molecular Weight: 480.462721
Exact Mass: 480.163162
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Harput, U.S., Varel, M., Nagatsu, A., Saracoglu, I. Phytochemistry (2004) 65, 2135-9
Species:
Notes: Family : Terpenoids, Type : Monoterpenoids, Group : Iridoids; 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) | 95.99 |
| 3 (CH) | 151.55 |
| 4 (C) | 115 |
| 5 (CH) | 32.16 |
| 6 (CH2) | 41.45 |
| 7 (CH) | 78.99 |
| 8 (CH) | 45.44 |
| 9 (CH) | 43.2 |
| 10 (CH3) | 14.34 |
| 11 (C) | 172 |
| 1' (CH) | 99.75 |
| 2' (CH) | 74.84 |
| 3' (CH) | 77.94 |
| 4' (CH) | 71.93 |
| 5' (CH) | 75.65 |
| 6' (CH2) | 64.9 |
| 6'a (C) | 167.81 |
| 6'b (C) | 131.38 |
| 6'c (CH) | 130.58 |
| 6'd (CH) | 129.65 |
| 6'e (CH) | 134.36 |
| 6'f (CH) | 129.65 |
| 6'g (CH) | 130.58 |
