Spektraris NMR
Deoxydiacarnoate B Benzyl Ester
Common Name: Deoxydiacarnoate B Benzyl Ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H46O4/c1-22-13-14-27-29(3,4)17-10-18-31(27,6)25(22)15-19-30(5)20-16-26(34-35-30)23(2)28(32)33-21-24-11-8-7-9-12-24/h7-9,11-12,23,26-27H,10,13-21H2,1-6H3/t23-,26-,27-,30+,31+/m0/s1
InChIKey: InChIKey=IODNQAVLYBTAGS-BKCNHHOMSA-N
Formula: C31H46O4
Molecular Weight: 482.695707
Exact Mass: 482.33961
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - D'Ambrosio, M., A.Guerriero, Deharo, E., Debitus, C., Munoz, V., Pietra, F. Helv Chim Acta (1998) 81, 1285-92
Species:
Notes: Family : Terpenoids, Type : Sesterterpenoids, Group : Bicarbocyclics; 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) | 37.01 |
| 2 (CH2) | 19.03 |
| 3 (CH2) | 41.76 |
| 4 (C) | 33.3 |
| 5 (CH) | 51.85 |
| 6 (CH2) | 19.03 |
| 7 (CH2) | 33.6 |
| 8 (C) | 126.16 |
| 9 (C) | 139.61 |
| 10 (C) | 39.1 |
| 11 (CH2) | 21.04 |
| 12 (CH2) | 40.4 |
| 13 (C) | 80.31 |
| 14 (CH2) | 32.09 |
| 15 (CH2) | 22.66 |
| 16 (CH) | 81.54 |
| 17 (CH) | 42.86 |
| 18 (C) | 173.69 |
| 20 (CH3) | 12.74 |
| 21 (CH3) | 20.09 |
| 22 (CH3) | 19.44 |
| 23 (CH3) | 33.3 |
| 24 (CH3) | 20.09 |
| 25 (CH3) | 21.68 |
| 1' (CH2) | 66.4 |
| 2' (C) | 128.13 |
| 3' (CH) | 128.23 |
| 4' (CH) | 128.53 |
| 5' (CH) | 135.76 |
| 6' (CH) | 128.53 |
| 7' (CH) | 128.23 |
