Spektraris NMR
Secologanin dimethyl acetal
Common Name: Secologanin dimethyl acetal
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C19H30O11/c1-5-9-10(6-13(25-2)26-3)11(17(24)27-4)8-28-18(9)30-19-16(23)15(22)14(21)12(7-20)29-19/h5,8-10,12-16,18-23H,1,6-7H2,2-4H3/t9-,10+,12-,14-,15+,16-,18+,19+/m1/s1
InChIKey: InChIKey=HUVIXLWRQSMCLN-PXRCHJMLSA-N
Formula: C19H30O11
Molecular Weight: 434.435659
Exact Mass: 434.178812
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Kakuda, R., Imai, M., Yaoita, Y., Machida, K., Kikuchi, M. Phytochemistry (2000) 55, 879-81
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) | 97.9 |
| 3 (CH) | 153.3 |
| 4 (C) | 111.7 |
| 5 (CH) | 29.4 |
| 6 (CH2) | 33.3 |
| 7 (CH) | 104.5 |
| 8 (CH) | 135.9 |
| 9 (CH) | 45.4 |
| 10 (CH2) | 119.8 |
| 11 (C) | 169.2 |
| 1' (CH) | 51.7 |
| 2' (CH) | 100.2 |
| 3' (CH) | 74.7 |
| 4' (CH) | 78.1 |
| 5' (CH) | 71.6 |
| 6' (CH2) | 78.5 |
| 7a (CH3) | 52.6 |
| 7b (CH3) | 54 |
| 11a (CH3) | 62.8 |
