Spektraris NMR
Casearin S
Common Name: Casearin S
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H38O7/c1-8-10-23(29)33-21-15-27-20(24(30)34-25(27)32-18(5)28)13-19(31-7)14-22(27)26(6,17(21)4)12-11-16(3)9-2/h9,11,13,17,19,21-22,25H,2,8,10,12,14-15H2,1,3-7H3/b16-11-/t17-,19-,21+,22+,25-,26-,27-/m1/s1
InChIKey: InChIKey=JSWBVYDAGNPQEZ-DCRWQBIZSA-N
Formula: C27H38O7
Molecular Weight: 474.587452
Exact Mass: 474.261754
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - de Carvalho, P.R.F., Furlan, M., Young, M.C.M., Kingston, D.G.I., Bolzani, V.D. Phytochemistry (1998) 49, 1659-62
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Clerodanes; 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) | 25.2 |
| 2 (CH) | 72.6 |
| 3 (CH) | 132.4 |
| 4 (C) | 142 |
| 5 (C) | 46 |
| 6 (CH2) | 36.1 |
| 7 (CH) | 73.9 |
| 8 (CH) | 41.9 |
| 9 (C) | 40 |
| 10 (CH) | 36.1 |
| 11 (CH2) | 30.6 |
| 12 (CH) | 125.5 |
| 13 (C) | 133.3 |
| 14 (CH) | 132.9 |
| 15 (CH2) | 116 |
| 16 (CH3) | 20.2 |
| 17 (CH3) | 11 |
| 18 (C) | 172.6 |
| 19 (CH) | 97.6 |
| 20 (CH3) | 25.4 |
| 2a (CH3) | 56.5 |
| 7a (C) | 172.9 |
| 7b (CH2) | 36 |
| 7c (CH2) | 18.4 |
| 7d (CH3) | 13.7 |
| 19a (C) | 170.3 |
| 19b (CH3) | 21.1 |
