Spektraris NMR
Withanoside IX
Common Name: Withanoside IX
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C52H82O25/c1-19-11-28(73-46(68)24(19)16-69-47-44(66)40(62)36(58)31(76-47)17-70-48-42(64)38(60)34(56)29(14-53)74-48)20(2)25-7-8-26-23-6-5-21-12-22(13-33(55)52(21,4)27(23)9-10-51(25,26)3)72-50-45(67)41(63)37(59)32(77-50)18-71-49-43(65)39(61)35(57)30(15-54)75-49/h5,20,22-23,25-45,47-50,53-67H,6-18H2,1-4H3/t20-,22+,23-,25+,26-,27-,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,47+,48+,49+,50+,51+,52-/m0/s1
InChIKey: InChIKey=DVJQPYOIOUMEJB-DZTSTPOLSA-N
Formula: C52H82O25
Molecular Weight: 1107.194532
Exact Mass: 1106.514518
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) | 74.3 |
| 4 (CH2) | 39.1 |
| 5 (C) | 139.3 |
| 6 (CH) | 123.7 |
| 7 (CH2) | 32.2 |
| 8 (CH) | 32.1 |
| 9 (CH) | 41.1 |
| 10 (C) | 42 |
| 11 (CH2) | 20.4 |
| 12 (CH2) | 39.6 |
| 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) | 157.2 |
| 25 (C) | 123.7 |
| 26 (C) | 166 |
| 27 (CH2) | 63.2 |
| 28 (CH3) | 20.6 |
| 1' (CH) | 103.2 |
| 2' (CH) | 75.1 |
| 3' (CH) | 78.4 |
| 4' (CH) | 71.3 |
| 5' (CH) | 76.9 |
| 6' (CH2) | 69.7 |
| 1'' (CH) | 104.4 |
| 2'' (CH) | 75 |
| 3'' (CH) | 78.5 |
| 4'' (CH) | 71.5 |
| 5'' (CH) | 77.3 |
| 6'' (CH2) | 70.1 |
| 1''' (CH) | 105.6 |
| 2''' (CH) | 75.2 |
| 3''' (CH) | 78.4 |
| 4''' (CH) | 71.5 |
| 5''' (CH) | 78.5 |
| 6''' (CH2) | 62.6 |
| 1'''' (CH) | 105.5 |
| 2'''' (CH) | 75.2 |
| 3'''' (CH) | 78.2 |
| 4'''' (CH) | 71.5 |
| 5'''' (CH) | 78.5 |
| 6'''' (CH2) | 62.5 |
