Spektraris NMR
Verrillin acetate
Common Name: Verrillin acetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H26O9/c1-8-6-21-16-14-13(7-20(16,4)26)27-19(25)15(14)12(30-21)5-11-9(2)18(24)28-17(11)22(8,31-21)29-10(3)23/h6,9,11-17,26H,5,7H2,1-4H3/t9-,11-,12+,13-,14+,15-,16-,17-,20+,21-,22-/m0/s1
InChIKey: InChIKey=OYBXMDMTHDAKGF-GNVIXEKQSA-N
Formula: C22H26O9
Molecular Weight: 434.437294
Exact Mass: 434.157682
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Rodriguez, A.D., Shi, Y.G. J Org Chem (2000) 65, 5839-42
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Verillanes; 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) | 41.5 |
| 2 (CH) | 85.4 |
| 3 (C) | 109.9 |
| 4 (C) | 140.7 |
| 5 (CH) | 128.7 |
| 6 (C) | 108.2 |
| 7 (CH) | 47.8 |
| 8 (C) | 77.7 |
| 9 (CH2) | 47.8 |
| 10 (CH) | 81.9 |
| 11 (CH) | 38.3 |
| 12 (CH) | 41.5 |
| 13 (CH) | 70.3 |
| 14 (CH2) | 37.5 |
| 15 (CH) | 40.7 |
| 16 (C) | 176.8 |
| 17 (CH3) | 12.2 |
| 18 (CH3) | 12.8 |
| 19 (CH3) | 27.1 |
| 20 (C) | 177.5 |
| 3a (C) | 168.1 |
| 3b (CH3) | 22.1 |
