Spektraris NMR
Aquaticoside B
Common Name: Aquaticoside B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C23H28O12/c1-9-14(25)6-12-13(20(29)30)7-33-22(16(9)12)35-23-19(28)18(27)17(26)15(34-23)8-32-21(31)10-2-4-11(24)5-3-10/h2-5,7,9,12,14-19,22-28H,6,8H2,1H3,(H,29,30)/t9-,12-,14+,15-,16-,17-,18+,19-,22+,23+/m1/s1
InChIKey: InChIKey=MFWOJWBKCUMOEM-NDDURLOJSA-N
Formula: C23H28O12
Molecular Weight: 496.462126
Exact Mass: 496.158076
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) | 95.92 |
| 3 (CH) | 150.91 |
| 4 (C) | 116.25 |
| 5 (CH) | 32.24 |
| 6 (CH2) | 41.44 |
| 7 (CH) | 79.08 |
| 8 (CH) | 45.41 |
| 9 (CH) | 43.22 |
| 10 (CH3) | 14.34 |
| 11 (C) | 172 |
| 1' (CH) | 99.76 |
| 2' (CH) | 74.85 |
| 3' (CH) | 77.96 |
| 4' (CH) | 71.99 |
| 5' (CH) | 75.73 |
| 6' (CH2) | 64.58 |
| 6'a (C) | 167.95 |
| 6'b (C) | 131.23 |
| 6'c (CH) | 132.86 |
| 6'd (CH) | 116.25 |
| 6'e (C) | 163.67 |
| 6'f (CH) | 116.25 |
| 6'g (CH) | 132.86 |
