Spektraris NMR
Caseamembrin I
Common Name: Caseamembrin I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H42O7/c1-9-16(3)11-12-27(7)18(5)13-23(30)28-21(25(32-8)35-26(28)33-19(6)29)14-20(15-22(27)28)34-24(31)17(4)10-2/h9,14,17-18,20,22-23,25-26,30H,1,3,10-13,15H2,2,4-8H3/t17?,18-,20+,22+,23-,25+,26-,27-,28-/m0/s1
InChIKey: InChIKey=RGZKHYXCYJSLDP-GEFHCOKCSA-N
Formula: C28H42O7
Molecular Weight: 490.629951
Exact Mass: 490.293054
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Shen, Y.C., Lee, C.L., Khalil, A.T., Cheng, Y.B., Chien, C.T., Kuo, Y.H. Helv Chim Acta (2005) 88, 68-77
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) | 27.2 |
| 2 (CH) | 66.4 |
| 3 (CH) | 120.9 |
| 4 (C) | 145.2 |
| 5 (C) | 52.1 |
| 6 (CH) | 71.6 |
| 7 (CH2) | 35.7 |
| 8 (CH) | 36.9 |
| 9 (C) | 37.4 |
| 10 (CH) | 36.3 |
| 11 (CH2) | 27.6 |
| 12 (CH2) | 23.9 |
| 13 (C) | 145.9 |
| 14 (CH) | 140.6 |
| 15 (CH2) | 112.1 |
| 16 (CH2) | 115.7 |
| 17 (CH3) | 15.7 |
| 18 (CH) | 98.5 |
| 19 (CH) | 104 |
| 20 (CH3) | 25.6 |
| 2a (C) | 175.9 |
| 2b (CH) | 41.2 |
| 2c (CH2) | 27 |
| 2d (CH3) | 11.8 |
| 2ba (CH3) | 16.6 |
| 18a (CH3) | 50.3 |
| 19a (C) | 170 |
| 19b (CH3) | 21.6 |
