Spektraris NMR
Withacoagulins A
Common Name: Withacoagulins A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H36O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)28(32)14-12-20-19-10-9-18-7-6-8-22(29)26(18,4)21(19)11-13-25(20,28)3/h6-7,9,12,19,21,23,31-32H,8,10-11,13-15H2,1-5H3/t19-,21-,23+,25-,26-,27-,28-/m0/s1
InChIKey: InChIKey=IIFVFTBYLNRNON-XLUXOEGYSA-N
Formula: C28H36O5
Molecular Weight: 452.583497
Exact Mass: 452.256274
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Huang, C.F., Ma, L., Sun, L.J., Ali, M., Arfan, M., Liu, J.W., Hu, L.H. Chem Biodiversity (2009) 6, 1415-26
Species:
Notes: Family : Steroids, Type : Ergostanes, Group : Withanolides; 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) | 210.2 |
| 2 (CH2) | 39.5 |
| 3 (CH) | 121.4 |
| 4 (CH) | 129.1 |
| 5 (C) | 140.1 |
| 6 (CH) | 126.5 |
| 7 (CH2) | 28.9 |
| 8 (CH) | 30.5 |
| 9 (CH) | 39.5 |
| 10 (C) | 52.1 |
| 11 (CH2) | 22.8 |
| 12 (CH2) | 30.4 |
| 13 (C) | 53.6 |
| 14 (C) | 151.1 |
| 15 (CH) | 117 |
| 16 (CH2) | 39.8 |
| 17 (C) | 88 |
| 18 (CH3) | 21.1 |
| 19 (CH3) | 19.9 |
| 20 (C) | 75.8 |
| 21 (CH3) | 19.4 |
| 22 (CH) | 80.2 |
| 23 (CH2) | 31.8 |
| 24 (C) | 150.3 |
| 25 (C) | 121 |
| 26 (C) | 165.5 |
| 27 (CH3) | 12.2 |
| 28 (CH3) | 20.5 |
