Spektraris NMR
Daturolactone 7
Common Name: Daturolactone 7
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H36O6/c1-13-11-19(33-25(32)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27)24(34-28)23(22)31/h6-7,15-19,22-24,31H,8-12H2,1-5H3/t15-,16+,17-,18-,19+,22-,23-,24-,26+,27-,28-/m0/s1
InChIKey: InChIKey=GMKKYUOVUDHFQR-PNSKYDRMSA-N
Formula: C28H36O6
Molecular Weight: 468.582902
Exact Mass: 468.251189
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) | 202 |
| 2 (CH) | 128.7 |
| 3 (CH) | 142.2 |
| 4 (CH2) | 33.7 |
| 5 (C) | 61.5 |
| 6 (CH) | 63.7 |
| 7 (CH) | 68 |
| 8 (CH) | 35.6 |
| 9 (CH) | 38 |
| 10 (C) | 49.2 |
| 11 (CH2) | 38.4 |
| 12 (C) | 209 |
| 13 (C) | 56 |
| 14 (CH) | 51.2 |
| 15 (CH2) | 24.7 |
| 16 (CH2) | 26.8 |
| 17 (CH) | 42.4 |
| 18 (CH3) | 11.5 |
| 19 (CH3) | 15.4 |
| 20 (CH) | 39.6 |
| 21 (CH3) | 13.4 |
| 22 (CH) | 78.4 |
| 23 (CH2) | 29.7 |
| 24 (C) | 149 |
| 25 (C) | 122 |
| 26 (C) | 169 |
| 27 (CH3) | 12.5 |
| 28 (CH3) | 20.5 |
