Spektraris NMR
16x-Acetoxyhyoscyamilactol
Common Name: 16x-Acetoxyhyoscyamilactol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H42O8/c1-14(19-13-27(4)29(6,38-27)25(33)36-19)22-18(35-15(2)31)12-17-21-16(9-11-26(17,22)3)28(5)20(32)8-7-10-30(28,34)24-23(21)37-24/h7-8,14,16-19,21-25,33-34H,9-13H2,1-6H3/t14-,16+,17+,18-,19+,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+/m1/s1
InChIKey: InChIKey=CFDVWBPMGZMVQC-XEYZXMDGSA-N
Formula: C30H42O8
Molecular Weight: 530.650828
Exact Mass: 530.287968
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) | 203.1 |
| 2 (CH) | 129 |
| 3 (CH) | 139.6 |
| 4 (CH2) | 36.7 |
| 5 (C) | 73.2 |
| 6 (CH) | 56.2 |
| 7 (CH) | 57 |
| 8 (CH) | 35.2 |
| 9 (CH) | 35.5 |
| 10 (C) | 50.9 |
| 11 (CH2) | 21.5 |
| 12 (CH2) | 39.8 |
| 13 (C) | 44.1 |
| 14 (CH) | 49.1 |
| 15 (CH2) | 33.6 |
| 16 (CH) | 78.6 |
| 17 (CH) | 57.9 |
| 18 (CH3) | 13.4 |
| 19 (CH3) | 14.7 |
| 20 (CH) | 37.7 |
| 21 (CH3) | 12.8 |
| 22 (CH) | 65 |
| 23 (CH2) | 29.5 |
| 24 (C) | 63.8 |
| 25 (C) | 65 |
| 26 (CH) | 91.8 |
| 27 (CH3) | 16.5 |
| 28 (CH3) | 18.9 |
| 16a (C) | 170.9 |
| 16b (CH3) | 21.2 |
