Spektraris NMR
Acnistins E
Common Name: Acnistins E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O7/c1-23-12-17(18(13-23)34-22(31)26(23,4)32)27(33)10-8-15-14-11-21-28(35-21)20(30)6-5-19(29)25(28,3)16(14)7-9-24(15,27)2/h5-6,14-18,20-21,30,32-33H,7-13H2,1-4H3/t14-,15-,16-,17-,18+,20-,21+,23+,24-,25-,26-,27+,28+/m0/s1
InChIKey: InChIKey=FKQUQCYOBZEPTK-QTLUSXIASA-N
Formula: C28H38O7
Molecular Weight: 486.598188
Exact Mass: 486.261754
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Luis, J.G., Echeverri, F., Quinones, W., Gonzalez, A.G., Torres, F., Cardona, G., Archbold, R., Perales, A. Tetrahedron (1994) 50, 1217-26
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) | 202.37 |
| 2 (CH) | 133.08 |
| 3 (CH) | 141.31 |
| 4 (CH) | 70.27 |
| 5 (C) | 64.02 |
| 6 (CH) | 61.69 |
| 7 (CH2) | 30.92 |
| 8 (CH) | 30.72 |
| 9 (CH) | 43.14 |
| 10 (C) | 47.85 |
| 11 (CH2) | 21.52 |
| 12 (CH2) | 32.97 |
| 13 (C) | 46.8 |
| 14 (CH) | 50.71 |
| 15 (CH2) | 23.96 |
| 16 (CH2) | 36.69 |
| 17 (C) | 85.07 |
| 18 (CH3) | 14 |
| 19 (CH3) | 16.57 |
| 20 (CH) | 51.36 |
| 21 (CH2) | 37.13 |
| 22 (CH) | 84.03 |
| 23 (CH2) | 41.22 |
| 24 (C) | 45.35 |
| 25 (C) | 76.7 |
| 26 (C) | 178.92 |
| 27 (CH3) | 25.56 |
| 28 (CH3) | 19.89 |
