Spektraris NMR
12-Deacetoxyscalarin 19-acetate
Common Name: 12-Deacetoxyscalarin 19-acetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H40O4/c1-16(28)30-23-21-17(22(29)31-23)8-9-19-26(5)14-10-18-24(2,3)12-7-13-25(18,4)20(26)11-15-27(19,21)6/h8,18-21,23H,7,9-15H2,1-6H3/t18-,19-,20+,21+,23+,25-,26-,27-/m0/s1
InChIKey: InChIKey=FWKSHXYKUMEBJI-YCHJHXPOSA-N
Formula: C27H40O4
Molecular Weight: 428.605119
Exact Mass: 428.29266
NMR Solvent: C6D6
MHz:
Calibration:
NMR references: 13C - Wonganuchitmeta, S.N., Yuenyongsawad, S., Keawpradub, N., Plubrukarn, A. J Nat Prod (2004) 67, 1767-70
Species:
Notes: Family : Terpenoids, Type : Sesterterpenoids, Group : Scalaranes; 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) | 40 |
| 2 (CH2) | 18.9 |
| 3 (CH2) | 42.4 |
| 4 (C) | 33.5 |
| 5 (CH) | 56.5 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 41.4 |
| 8 (C) | 37.4 |
| 9 (CH) | 61 |
| 10 (C) | 37.6 |
| 11 (CH2) | 17.1 |
| 12 (CH2) | 40 |
| 13 (C) | 33.7 |
| 14 (CH) | 54.2 |
| 15 (CH2) | 23.9 |
| 16 (CH) | 136.6 |
| 17 (C) | 126.6 |
| 18 (CH) | 56.6 |
| 19 (CH) | 93.4 |
| 20 (C) | 165.7 |
| 21 (CH3) | 33.3 |
| 22 (CH3) | 21.4 |
| 23 (CH3) | 16.5 |
| 24 (CH3) | 16.1 |
| 25 (CH3) | 14.5 |
| 19a (C) | 168.6 |
| 19b (CH3) | 20.2 |
