Spektraris NMR
Withacoagulins B
Common Name: Withacoagulins B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H36O5/c1-16-14-24(33-25(31)19(16)15-29)28(4,32)22-11-10-20-18-9-8-17-6-5-7-23(30)27(17,3)21(18)12-13-26(20,22)2/h5-6,8,10,18,21-22,24,29,32H,7,9,11-15H2,1-4H3/t18-,21-,22-,24+,26-,27-,28+/m0/s1
InChIKey: InChIKey=CCRDHRZKGQBDGC-ZOKBQHMGSA-N
Formula: C28H36O5
Molecular Weight: 452.583497
Exact Mass: 452.256274
NMR Solvent: C5D5N
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) | 209.8 |
| 2 (CH2) | 39.9 |
| 3 (CH) | 122.3 |
| 4 (CH) | 129.4 |
| 5 (C) | 140.7 |
| 6 (CH) | 126.9 |
| 7 (CH2) | 29.3 |
| 8 (CH) | 30.5 |
| 9 (CH) | 41 |
| 10 (C) | 52.6 |
| 11 (CH2) | 23.6 |
| 12 (CH2) | 30.9 |
| 13 (C) | 48.2 |
| 14 (C) | 153.2 |
| 15 (CH) | 118.8 |
| 16 (CH2) | 42.1 |
| 17 (CH) | 57.7 |
| 18 (CH3) | 19.4 |
| 19 (CH3) | 20.1 |
| 20 (C) | 74.2 |
| 21 (CH3) | 20.8 |
| 22 (CH) | 82.1 |
| 23 (CH2) | 32 |
| 24 (C) | 154 |
| 25 (C) | 127.2 |
| 26 (C) | 166.1 |
| 27 (CH2) | 56 |
| 28 (CH3) | 20.1 |
