Spektraris NMR
CaseamembrinA
Common Name: CaseamembrinA
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H46O8/c1-9-12-26(34)38-28-23-16-22(37-27(35)19(5)11-3)17-24-30(8,14-13-18(4)10-2)20(6)15-25(33)31(23,24)29(39-28)36-21(7)32/h10,16,19-20,22,24-25,28-29,33H,2,4,9,11-15,17H2,1,3,5-8H3/t19?,20-,22+,24+,25+,28+,29-,30-,31-/m0/s1
InChIKey: InChIKey=TZJHOPZZDGIPGM-RKJNHNLOSA-N
Formula: C31H46O8
Molecular Weight: 546.693327
Exact Mass: 546.319268
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) | 26.6 |
| 2 (CH) | 66.4 |
| 3 (CH) | 120.9 |
| 4 (C) | 146.8 |
| 5 (C) | 54 |
| 6 (CH) | 72.2 |
| 7 (CH2) | 36.9 |
| 8 (CH) | 37.1 |
| 9 (C) | 37.3 |
| 10 (CH) | 36.4 |
| 11 (CH2) | 28 |
| 12 (CH2) | 23.9 |
| 13 (C) | 145.7 |
| 14 (CH) | 140.6 |
| 15 (CH2) | 111.8 |
| 16 (CH2) | 115 |
| 17 (CH3) | 15.3 |
| 18 (CH) | 95.4 |
| 19 (CH) | 98.1 |
| 20 (CH3) | 24.9 |
| 2a (C) | 175 |
| 2b (CH) | 41.1 |
| 2c (CH2) | 26.9 |
| 2d (CH3) | 11.2 |
| 2ba (CH3) | 16.3 |
| 18a (C) | 172.3 |
| 18b (CH2) | 35.9 |
| 18c (CH2) | 18.1 |
| 18d (CH3) | 13 |
| 19a (C) | 168.9 |
| 19b (CH3) | 20.9 |
