Spektraris NMR
Withanoside VIII
Common Name: Withanoside VIII
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C46H72O20/c1-18-11-27(63-41(59)23(18)16-60-42-38(56)35(53)32(50)28(14-47)64-42)19(2)24-7-8-25-22-6-5-20-12-21(13-31(49)46(20,4)26(22)9-10-45(24,25)3)62-44-40(58)37(55)34(52)30(66-44)17-61-43-39(57)36(54)33(51)29(15-48)65-43/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=LTVACILKRHAGGE-VICWIDNBSA-N
Formula: C46H72O20
Molecular Weight: 945.053684
Exact Mass: 944.461695
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Zhao, J., Nakamura, N., Hattori, M., Kuboyama, T., Tohda, C., Komatsu, K. Chem Pharm Bull (2002) 50, 760-5
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) | 72.3 |
| 2 (CH2) | 37.9 |
| 3 (CH) | 74.4 |
| 4 (CH2) | 39 |
| 5 (C) | 139.3 |
| 6 (CH) | 123.9 |
| 7 (CH2) | 32.2 |
| 8 (CH) | 32.1 |
| 9 (CH) | 41.4 |
| 10 (C) | 42 |
| 11 (CH2) | 20.5 |
| 12 (CH2) | 39.1 |
| 13 (C) | 42.8 |
| 14 (CH) | 56.3 |
| 15 (CH2) | 27.2 |
| 16 (CH2) | 24.5 |
| 17 (CH) | 52 |
| 18 (CH3) | 11.7 |
| 19 (CH3) | 19.5 |
| 20 (CH) | 39 |
| 21 (CH3) | 13.5 |
| 22 (CH) | 78.2 |
| 23 (CH2) | 29.8 |
| 24 (C) | 157 |
| 25 (C) | 123.9 |
| 26 (C) | 166 |
| 27 (CH2) | 63.4 |
| 28 (CH3) | 20.5 |
| 1' (CH) | 103.3 |
| 2' (CH) | 75.1 |
| 3' (CH) | 78.4 |
| 4' (CH) | 71.3 |
| 5' (CH) | 76.9 |
| 6' (CH2) | 69.7 |
| 1'' (CH) | 104.9 |
| 2'' (CH) | 75.2 |
| 3'' (CH) | 78.5 |
| 4'' (CH) | 71.6 |
| 5'' (CH) | 78.6 |
| 6'' (CH2) | 62.7 |
| 1''' (CH) | 105.5 |
| 2''' (CH) | 75.2 |
| 3''' (CH) | 78.2 |
| 4''' (CH) | 71.6 |
| 5''' (CH) | 78.5 |
| 6''' (CH2) | 62.6 |
