Spektraris NMR
Acid hydrolysis comp 1
Common Name: Acid hydrolysis comp 1
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H54O12/c1-17-13-27(48-31(42)18(17)2)35(6,43)25-10-12-36(44)23-8-7-20-14-21(46-32-30(41)29(40)28(39)24(16-37)47-32)15-26(45-19(3)38)34(20,5)22(23)9-11-33(25,36)4/h7,21-30,32,37,39-41,43-44H,8-16H2,1-6H3/t21-,22+,23-,24-,25+,26+,27-,28-,29+,30-,32-,33-,34+,35-,36-/m1/s1
InChIKey: InChIKey=ACXRDVCAKSUCPM-SOTUBAIFSA-N
Formula: C36H54O12
Molecular Weight: 678.808152
Exact Mass: 678.361527
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Ahmad, S., Yasmin, R., Malik, A. Chem Pharm Bull (1999) 47, 477-80
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) | 74.6 |
| 2 (CH2) | 35.7 |
| 3 (CH) | 73.8 |
| 4 (CH2) | 39.3 |
| 5 (C) | 137.4 |
| 6 (CH) | 125.6 |
| 7 (CH2) | 27.6 |
| 8 (CH) | 35.4 |
| 9 (CH) | 38.4 |
| 10 (C) | 40.4 |
| 11 (CH2) | 21.7 |
| 12 (CH2) | 32.4 |
| 13 (C) | 47.8 |
| 14 (C) | 84.7 |
| 15 (CH2) | 32.7 |
| 16 (CH2) | 20.8 |
| 17 (CH) | 49.5 |
| 18 (CH3) | 17.5 |
| 19 (CH3) | 19.5 |
| 20 (C) | 75.4 |
| 21 (CH3) | 21.3 |
| 22 (CH) | 81.3 |
| 23 (CH2) | 31.8 |
| 24 (C) | 148.9 |
| 25 (C) | 122 |
| 26 (C) | 166.4 |
| 27 (CH3) | 12.6 |
| 28 (CH3) | 20.6 |
| 1' (CH) | 101.2 |
| 2' (CH) | 74.9 |
| 3' (CH) | 78.3 |
| 4' (CH) | 71.6 |
| 5' (CH) | 78.7 |
| 6' (CH2) | 62.4 |
| 1a (C) | 170.3 |
| 1b (CH3) | 21.1 |
