Spektraris NMR
Daturolactone 6
Common Name: Daturolactone 6
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O8/c1-13(17-12-24(2)27(5,36-24)23(33)35-17)14-8-9-15-20-16(11-19(30)25(14,15)3)26(4)18(29)7-6-10-28(26,34)22(32)21(20)31/h6-7,13-17,19-22,30-32,34H,8-12H2,1-5H3/t13-,14+,15-,16-,17+,19-,20-,21+,22-,24-,25+,26-,27+,28-/m0/s1
InChIKey: InChIKey=ZNDWVAWNGJHBAF-JXAVBFHVSA-N
Formula: C28H40O8
Molecular Weight: 504.613475
Exact Mass: 504.272318
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Veleiro, A.S., Cirigliano, A.M., Oberti, J.C., Burton, G. J Nat Prod (1999) 62, 1010-2
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) | 203 |
| 2 (CH) | 128.3 |
| 3 (CH) | 140.9 |
| 4 (CH2) | 35.7 |
| 5 (C) | 78.2 |
| 6 (CH) | 75.9 |
| 7 (CH) | 68.9 |
| 8 (CH) | 48.3 |
| 9 (CH) | 35 |
| 10 (C) | 50.1 |
| 11 (CH2) | 32.2 |
| 12 (CH) | 71.8 |
| 13 (C) | 47.9 |
| 14 (CH) | 41.6 |
| 15 (CH2) | 26.9 |
| 16 (CH2) | 26.4 |
| 17 (CH) | 42.8 |
| 18 (CH3) | 11.6 |
| 19 (CH3) | 14.7 |
| 20 (CH) | 38.7 |
| 21 (CH3) | 12.8 |
| 22 (CH) | 76.5 |
| 23 (CH2) | 28.8 |
| 24 (C) | 62.8 |
| 25 (C) | 59.3 |
| 26 (C) | 169 |
| 27 (CH3) | 15.2 |
| 28 (CH3) | 17.9 |
