Spektraris NMR
Withanolides 4
Common Name: Withanolides 4
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H52O13/c1-13-7-20(44-30(43)16(13)11-35)14(2)25-19(37)9-18-15-8-24-34(47-24)29(42)21(45-31-28(41)27(40)26(39)22(12-36)46-31)10-23(38)33(34,4)17(15)5-6-32(18,25)3/h14-15,17-29,31,35-42H,5-12H2,1-4H3/t14-,15-,17+,18+,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m1/s1
InChIKey: InChIKey=HSRAUHLTIDICJW-DLDDXFBRSA-N
Formula: C34H52O13
Molecular Weight: 668.770204
Exact Mass: 668.340792
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Jayaprakasam, B., Nair, M.G. Tetrahedron (2003) 59, 841-9
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) | 75 |
| 2 (CH2) | 37.8 |
| 3 (CH) | 73.6 |
| 4 (CH) | 75.6 |
| 5 (C) | 65.5 |
| 6 (CH) | 59.4 |
| 7 (CH2) | 30.7 |
| 8 (CH) | 33.2 |
| 9 (CH) | 42.7 |
| 10 (C) | 53 |
| 11 (CH2) | 22.3 |
| 12 (CH2) | 28.2 |
| 13 (C) | 44.1 |
| 14 (CH) | 51.7 |
| 15 (CH2) | 39.2 |
| 16 (CH) | 79.1 |
| 17 (CH) | 57.2 |
| 18 (CH3) | 11.9 |
| 19 (CH3) | 15 |
| 20 (CH) | 40.9 |
| 21 (CH3) | 13.6 |
| 22 (CH) | 80.2 |
| 23 (CH2) | 32.5 |
| 24 (C) | 157.8 |
| 25 (C) | 125.4 |
| 26 (C) | 168.5 |
| 27 (CH2) | 57.6 |
| 28 (CH3) | 20 |
| 1'' (CH) | 103 |
| 2'' (CH) | 75.6 |
| 3'' (CH) | 78 |
| 4'' (CH) | 71.7 |
| 5'' (CH) | 77.9 |
| 6'' (CH2) | 62.7 |
