Spektraris NMR
Withacoagulins E
Common Name: Withacoagulins E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O5/c1-16-15-23(33-24(30)17(16)2)27(5,31)21-12-14-28(32)20-10-9-18-7-6-8-22(29)26(18,4)19(20)11-13-25(21,28)3/h6,8-9,19-21,23,31-32H,7,10-15H2,1-5H3/t19-,20+,21-,23+,25+,26-,27+,28-/m0/s1
InChIKey: InChIKey=ZRJOVYPUBHQEES-XXMWMNJKSA-N
Formula: C28H38O5
Molecular Weight: 454.599378
Exact Mass: 454.271924
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) | 204.5 |
| 2 (CH) | 127.7 |
| 3 (CH) | 145.7 |
| 4 (CH2) | 33.3 |
| 5 (C) | 134.3 |
| 6 (CH) | 125.5 |
| 7 (CH2) | 26.3 |
| 8 (CH) | 37 |
| 9 (CH) | 38.4 |
| 10 (C) | 50.8 |
| 11 (CH2) | 23.2 |
| 12 (CH2) | 41.9 |
| 13 (C) | 48.8 |
| 14 (C) | 83.8 |
| 15 (CH2) | 32.6 |
| 16 (CH2) | 21.8 |
| 17 (CH) | 55.2 |
| 18 (CH3) | 17.9 |
| 19 (CH3) | 19 |
| 20 (C) | 75.5 |
| 21 (CH3) | 21.5 |
| 22 (CH) | 81.1 |
| 23 (CH2) | 31.7 |
| 24 (C) | 148.8 |
| 25 (C) | 121.9 |
| 26 (C) | 166 |
| 27 (CH3) | 12.4 |
| 28 (CH3) | 20.5 |
