Spektraris NMR
15-Acetoxyorbiculin A
Common Name: 15-Acetoxyorbiculin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H40O11/c1-20-17-27(42-22(3)37)30(43-23(4)38)34(19-41-21(2)36)28(44-31(39)24-13-9-7-10-14-24)18-26-29(35(20,34)46-33(26,5)6)45-32(40)25-15-11-8-12-16-25/h7-16,20,26-30H,17-19H2,1-6H3/t20-,26-,27+,28+,29-,30+,34-,35-/m1/s1
InChIKey: InChIKey=JPMHFBHLUIAEQK-HDWLWNEUSA-N
Formula: C35H40O11
Molecular Weight: 636.686841
Exact Mass: 636.257062
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Chou, T.H., Chen, I.S., Peng, C.F., Sung, P.J., Chen, J.J. Chem Biodivers (2008) 5, 1412-8
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Agarofurans; 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) | 71.5 |
| 2 (CH) | 69.5 |
| 3 (CH2) | 30.9 |
| 4 (CH) | 33.6 |
| 5 (C) | 89.5 |
| 6 (CH) | 78.6 |
| 7 (CH) | 49 |
| 8 (CH2) | 34.8 |
| 9 (CH) | 69.4 |
| 10 (C) | 53.4 |
| 11 (C) | 82.8 |
| 12 (CH3) | 26 |
| 13 (CH3) | 30.6 |
| 14 (CH2) | 65.7 |
| 15 (CH3) | 18.2 |
| 1a (C) | 169.4 |
| 1b (CH3) | 20.4 |
| 2a (C) | 170 |
| 2b (CH3) | 21.4 |
| 6a (C) | 165.4 |
| 6b (C) | 129.6 |
| 6c (CH) | 128.7 |
| 6d (CH) | 129.1 |
| 6e (CH) | 133.4 |
| 6f (CH) | 129.1 |
| 6g (CH) | 128.7 |
| 9a (C) | 165.3 |
| 9b (C) | 129.5 |
| 9c (CH) | 128.4 |
| 9d (CH) | 130.2 |
| 9e (CH) | 133.5 |
| 9f (CH) | 130.2 |
| 9g (CH) | 128.4 |
| 14a (C) | 170.9 |
| 14b (CH3) | 21.3 |
