Spektraris NMR
5-Deoxyingenol 3-angelate-20-acetate
Common Name: 5-Deoxyingenol 3-angelate-20-acetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H36O6/c1-8-14(2)24(30)33-23-15(3)11-26-16(4)9-20-21(25(20,6)7)19(22(26)29)10-18(12-27(23,26)31)13-32-17(5)28/h8,10-11,16,19-21,23,31H,9,12-13H2,1-7H3/b14-8-/t16-,19+,20-,21+,23+,26+,27+/m1/s1
InChIKey: InChIKey=PJYXSTZVXBADRF-SJLRKFCCSA-N
Formula: C27H36O6
Molecular Weight: 456.572166
Exact Mass: 456.251189
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Marco, J.A., SanzCervera, J.F., Yuste, A. Phytochemistry (1997) 45, 563-70
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Ingenanes; 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 (CH) | 132.3 |
| 2 (C) | 136.1 |
| 3 (CH) | 85.7 |
| 4 (C) | 80.5 |
| 5 (CH2) | 43.7 |
| 6 (C) | 132.4 |
| 7 (CH) | 128.8 |
| 8 (CH) | 44.2 |
| 9 (C) | 208.4 |
| 10 (C) | 75 |
| 11 (CH) | 37 |
| 12 (CH2) | 31.5 |
| 13 (CH) | 23.7 |
| 14 (CH) | 23.2 |
| 15 (C) | 23.6 |
| 16 (CH3) | 28.6 |
| 17 (CH3) | 15.5 |
| 18 (CH3) | 18.2 |
| 19 (CH3) | 15.6 |
| 20 (CH2) | 68.5 |
| 3a (C) | 168.6 |
| 3b (C) | 127.1 |
| 3c (CH) | 139.9 |
| 3d (CH3) | 15.9 |
| 3ba (CH3) | 20.7 |
| 20a (C) | 170.8 |
| 20b (CH3) | 21 |
