Spektraris NMR
(-)-Simulanol
Common Name: (-)-Simulanol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3/b5-4+/t15-,20+/m1/s1
InChIKey: InChIKey=SGRRPSBKBJVKJE-SQBHOSFOSA-N
Formula: C21H24O7
Molecular Weight: 388.411866
Exact Mass: 388.152203
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Yang Y.P., Cheng M.J., Teng C.M., Chang Y.L., Tsai I.L., Chen I.S. Phytochemistry (2002) 61, 567-72
Species:
Notes: Family : Lignans, Type : Neolignans, Group : Benzofurans; 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 (C) | 131.9 |
| 2 (CH) | 103.1 |
| 3 (C) | 147.1 |
| 4 (C) | 134.7 |
| 5 (C) | 147.1 |
| 6 (CH) | 103.1 |
| 7 (CH) | 88.5 |
| 8 (CH) | 53.6 |
| 9 (CH2) | 63.8 |
| 1' (C) | 130.9 |
| 2' (CH) | 111.4 |
| 3' (C) | 127.9 |
| 4' (C) | 148.5 |
| 5' (C) | 144.4 |
| 6' (CH) | 110.4 |
| 7' (CH) | 131.3 |
| 8' (CH) | 126.5 |
| 9' (CH2) | 63.8 |
| 3a (CH3) | 56.3 |
| 5a (CH3) | 56.3 |
| 5'a (CH3) | 56 |
