Spektraris NMR
Neocaesalpin E
Common Name: Neocaesalpin E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C21H32O4/c1-13-14-7-10-21(23)18(2,3)8-6-9-19(21,4)16(14)12-20(24-5)15(13)11-17(22)25-20/h11,13-14,16,23H,6-10,12H2,1-5H3/t13-,14+,16+,19-,20-,21-/m1/s1
InChIKey: InChIKey=VINXKOZSSIAGKQ-WSCLOSMMSA-N
Formula: C21H32O4
Molecular Weight: 348.477178
Exact Mass: 348.23006
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Roach, J.S., McLean, S., Reynolds, W.F., Tinto, W.F. J Nat Prod (2003) 66, 1378-81
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Vouacapanes; 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) | 32.4 |
| 2 (CH2) | 18.2 |
| 3 (CH2) | 36.3 |
| 4 (C) | 38.4 |
| 5 (C) | 76.5 |
| 6 (CH2) | 25.5 |
| 7 (CH2) | 23.9 |
| 8 (CH) | 40.2 |
| 9 (CH) | 37 |
| 10 (C) | 40.9 |
| 11 (CH2) | 37.4 |
| 12 (C) | 108.4 |
| 13 (C) | 170.3 |
| 14 (CH) | 37.1 |
| 15 (CH) | 115.3 |
| 16 (C) | 171.9 |
| 17 (CH3) | 11.7 |
| 18 (CH3) | 16.7 |
| 19 (CH3) | 28.1 |
| 20 (CH3) | 24.6 |
| 12a (CH3) | 50.8 |
