Spektraris NMR
CaseamembrinE
Common Name: CaseamembrinE
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,14,17-18,21,23-24,26-27,32H,1,3,10-13,15H2,2,4-8H3/t17?,18-,21-,23+,24+,26+,27-,28-,29-/m0/s1
InChIKey: InChIKey=UCTQGEZEUWGOLP-NKFLEMPSSA-N
Formula: C29H42O8
Molecular Weight: 518.640092
Exact Mass: 518.287968
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Shen, Y.C., Wang, C.H., Cheng, Y.B., Wang, L.T., Guh, J.H., Chien, C.T., Khalil, A.T. J Nat Prod (2004) 67, 316-21
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) | 26.3 |
| 2 (CH) | 70.5 |
| 3 (CH) | 124.3 |
| 4 (C) | 144.4 |
| 5 (C) | 53.8 |
| 6 (CH) | 74.3 |
| 7 (CH2) | 37.4 |
| 8 (CH) | 37.6 |
| 9 (C) | 38.2 |
| 10 (CH) | 41.2 |
| 11 (CH2) | 27.7 |
| 12 (CH2) | 23.8 |
| 13 (C) | 145.2 |
| 14 (CH) | 140.3 |
| 15 (CH2) | 112.6 |
| 16 (CH2) | 115.4 |
| 17 (CH3) | 15.7 |
| 18 (CH) | 95.1 |
| 19 (CH) | 97.6 |
| 20 (CH3) | 25.5 |
| 2a (C) | 176.6 |
| 2b (CH) | 41.2 |
| 2c (CH2) | 26.8 |
| 2d (CH3) | 11.7 |
| 2ba (CH3) | 16.6 |
| 18a (C) | 170.1 |
| 18b (CH3) | 21.2 |
| 19a (C) | 169.8 |
| 19b (CH3) | 21.7 |
