Spektraris NMR
Withanolides 1
Common Name: Withanolides 1
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C46H72O20/c1-18-11-27(62-41(59)23(18)14-47)19(2)24-7-8-25-22-6-5-20-12-21(13-31(50)46(20,4)26(22)9-10-45(24,25)3)61-43-37(56)35(54)33(52)30(65-43)17-60-42-39(58)36(55)40(29(16-49)64-42)66-44-38(57)34(53)32(51)28(15-48)63-44/h5,19,21-22,24-40,42-44,47-58H,6-17H2,1-4H3/t19-,21+,22-,24+,25-,26-,27+,28+,29+,30+,31-,32+,33+,34-,35-,36+,37+,38+,39+,40+,42+,43+,44-,45+,46-/m0/s1
InChIKey: InChIKey=JWDQOQNZKABFDG-KCZQQSFZSA-N
Formula: C46H72O20
Molecular Weight: 945.053684
Exact Mass: 944.461695
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) | 74.9 |
| 2 (CH2) | 37.7 |
| 3 (CH) | 73.6 |
| 4 (CH2) | 39.2 |
| 5 (C) | 139 |
| 6 (CH) | 125.5 |
| 7 (CH2) | 30.7 |
| 8 (CH) | 33.2 |
| 9 (CH) | 42.7 |
| 10 (C) | 42.5 |
| 11 (CH2) | 21.3 |
| 12 (CH2) | 40.4 |
| 13 (C) | 43.9 |
| 14 (CH) | 57.2 |
| 15 (CH2) | 25.5 |
| 16 (CH2) | 28.3 |
| 17 (CH) | 53.2 |
| 18 (CH3) | 12.1 |
| 19 (CH3) | 20 |
| 20 (CH) | 40.8 |
| 21 (CH3) | 13.7 |
| 22 (CH) | 80.1 |
| 23 (CH2) | 32.8 |
| 24 (C) | 160.4 |
| 25 (C) | 123.6 |
| 26 (C) | 168.6 |
| 27 (CH2) | 57.6 |
| 28 (CH3) | 20.7 |
| 1' (CH) | 103 |
| 2' (CH) | 75.1 |
| 3' (CH) | 78 |
| 4' (CH) | 71.5 |
| 5' (CH) | 77.9 |
| 6' (CH2) | 70 |
| 1'' (CH) | 103.9 |
| 2'' (CH) | 75 |
| 3'' (CH) | 78 |
| 4'' (CH) | 77.8 |
| 5'' (CH) | 77.9 |
| 6'' (CH2) | 62.7 |
| 1''' (CH) | 104.8 |
| 2''' (CH) | 75 |
| 3''' (CH) | 78 |
| 4''' (CH) | 71.5 |
| 5''' (CH) | 77.9 |
| 6''' (CH2) | 63.5 |
