Spektraris NMR
Daturalactone-4
Common Name: Daturalactone-4
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O6/c1-14(18-13-25(3)27(5,34-25)23(30)32-18)15-8-9-16-20-17(10-12-24(15,16)2)26(4)19(29)7-6-11-28(26,31)22-21(20)33-22/h6-7,14-18,20-22,31H,8-13H2,1-5H3/t14-,15+,16-,17-,18-,20-,21-,22-,24+,25-,26-,27+,28-/m0/s1
InChIKey: InChIKey=HMAKYIOVUKVWAW-UQGYZYPHSA-N
Formula: C28H38O6
Molecular Weight: 470.598783
Exact Mass: 470.266839
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ma, C.Y., Williams, I.D., Che, C.T. J Nat Prod (1999) 62, 1445-7
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 |
| 2 (CH) | 129 |
| 3 (CH) | 139.6 |
| 4 (CH2) | 36.7 |
| 5 (C) | 73.2 |
| 6 (CH) | 56.3 |
| 7 (CH) | 57.2 |
| 8 (CH) | 35.7 |
| 9 (CH) | 35.5 |
| 10 (C) | 51 |
| 11 (CH2) | 21.8 |
| 12 (CH2) | 39.8 |
| 13 (C) | 43.5 |
| 14 (CH) | 51.3 |
| 15 (CH2) | 23.5 |
| 16 (CH2) | 27.2 |
| 17 (CH) | 51.9 |
| 18 (CH3) | 12 |
| 19 (CH3) | 14.6 |
| 20 (CH) | 38.7 |
| 21 (CH3) | 12.9 |
| 22 (CH) | 76.3 |
| 23 (CH2) | 28.7 |
| 24 (C) | 59.3 |
| 25 (C) | 62.2 |
| 26 (C) | 170 |
| 27 (CH3) | 17.9 |
| 28 (CH3) | 13.6 |
