Spektraris NMR
Squamocin-O1
Common Name: Squamocin-O1
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H66O8/c1-3-4-5-12-16-29(38)18-14-19-31(40)33-22-24-35(44-33)36-25-23-34(45-36)32(41)21-20-30(39)17-13-10-8-6-7-9-11-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29-,30+,31-,32+,33+,34+,35+,36+/m0/s1
InChIKey: InChIKey=PRWFLCNEESBSRN-IBOOTRSHSA-N
Formula: C37H66O8
Molecular Weight: 638.916557
Exact Mass: 638.475769
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Araya H., Sahai M., Singh S., Singh A.K., Yoshida M., Hara N., Fujimoto Y. Phytochemistry (2002) 61, 999-1004
Species:
Notes: Family : Polyketides, Type : Acetogenins; 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 (C) | 173.9 |
| 2 (C) | 134.3 |
| 3 (CH2) | 25.1 |
| 4 (CH2) | 27.3 |
| 5 (CH2) | 29.5 |
| 6 (CH2) | 29.5 |
| 7 (CH2) | 29.5 |
| 8 (CH2) | 29.5 |
| 9 (CH2) | 29.5 |
| 10 (CH2) | 25.8 |
| 11 (CH2) | 37.5 |
| 12 (CH) | 71.5 |
| 13 (CH2) | 33.5 |
| 14 (CH2) | 29.5 |
| 15 (CH) | 74.3 |
| 16 (CH) | 83.1 |
| 17 (CH2) | 28.4 |
| 18 (CH2) | 28.9 |
| 19 (CH) | 82.2 |
| 20 (CH) | 82.5 |
| 21 (CH2) | 28.9 |
| 22 (CH2) | 24.8 |
| 23 (CH) | 82.8 |
| 24 (CH) | 71.3 |
| 25 (CH2) | 32.4 |
| 26 (CH2) | 22.1 |
| 27 (CH2) | 37.3 |
| 28 (CH) | 71.7 |
| 29 (CH2) | 37.5 |
| 30 (CH2) | 25.6 |
| 31 (CH2) | 29.5 |
| 32 (CH2) | 31.8 |
| 33 (CH2) | 22.6 |
| 34 (CH3) | 14 |
| 35 (CH) | 148.9 |
| 36 (CH) | 77.4 |
| 37 (CH3) | 19.2 |
