Spektraris NMR
Acid Hydrolysis
Common Name: Acid Hydrolysis
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H54O16/c1-13-7-21(52-34(46)17(13)12-48-35-29(45)28(44)27(43)23(11-39)53-35)14(2)26-20(42)8-18-25-19(9-24(36(18,26)5)49-15(3)40)37(6)32(50-16(4)41)30-22(51-30)10-38(37,47)33-31(25)54-33/h14,18-33,35,39,42-45,47H,7-12H2,1-6H3/t14-,18+,19+,20+,21?,22+,23-,24+,25+,26+,27-,28+,29-,30+,31+,32+,33+,35-,36-,37+,38+/m1/s1
InChIKey: InChIKey=MAUWXIXDBHEPFC-JNTOTCOCSA-N
Formula: C38H54O16
Molecular Weight: 766.827244
Exact Mass: 766.341186
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Yokosuka, A., Mimaki, Y., Sashida, Y. J Nat Prod (2003) 66, 876-8
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 (CH) | 72.4 |
| 2 (CH) | 51.6 |
| 3 (CH) | 55.5 |
| 4 (CH2) | 33.1 |
| 5 (C) | 70.3 |
| 6 (CH) | 56.6 |
| 7 (CH) | 54.2 |
| 8 (CH) | 36.1 |
| 9 (CH) | 28.7 |
| 10 (C) | 40.4 |
| 11 (CH2) | 24.4 |
| 12 (CH) | 76.1 |
| 13 (C) | 46.2 |
| 14 (CH) | 43.6 |
| 15 (CH2) | 36.6 |
| 16 (CH) | 69.3 |
| 17 (CH) | 48.6 |
| 18 (CH3) | 13.4 |
| 19 (CH3) | 16.2 |
| 20 (CH) | 33.3 |
| 21 (CH3) | 11.8 |
| 22 (CH) | 77.7 |
| 23 (CH2) | 30.3 |
| 24 (C) | 157.1 |
| 25 (C) | 123.4 |
| 26 (C) | 165.9 |
| 27 (CH2) | 63.3 |
| 28 (CH3) | 20.6 |
| 1' (CH) | 104.7 |
| 2' (CH) | 75.1 |
| 3' (CH) | 78.5 |
| 4' (CH) | 71.6 |
| 5' (CH) | 78.6 |
| 6' (CH2) | 62.7 |
| 1a (C) | 170.3 |
| 1b (CH3) | 20.3 |
| 12a (C) | 170.3 |
| 12b (CH3) | 21.1 |
