Spektraris NMR
Dunawithanine H
Common Name: Dunawithanine H
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C46H70O20/c1-18-11-32(64-40(57)19(18)2)46(6,58)29-10-9-24-23-8-7-21-12-22(13-31(61-20(3)48)44(21,4)25(23)14-30(51)45(24,29)5)62-43-37(56)39(66-42-36(55)34(53)27(50)17-60-42)38(28(15-47)63-43)65-41-35(54)33(52)26(49)16-59-41/h7,22-39,41-43,47,49-56,58H,8-17H2,1-6H3/t22-,23+,24+,25+,26-,27-,28-,29+,30-,31+,32-,33+,34+,35-,36-,37-,38-,39-,41+,42+,43-,44+,45+,46-/m1/s1
InChIKey: InChIKey=MSIYVOPRJCDEKD-KOVPSQELSA-N
Formula: C46H70O20
Molecular Weight: 943.037803
Exact Mass: 942.446045
NMR Solvent: C+M
MHz:
Calibration:
NMR references: 13C - Bravo, B.J., Sauvain, M., Gimenez, T.A., Balanza, E., Serani, L., Laprevote, O., Massiot, G., Lavaud, C. J Nat Prod (2001) 64, 720-5
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) | 75 |
| 2 (CH2) | 33.2 |
| 3 (CH) | 73.4 |
| 4 (CH2) | 37.4 |
| 5 (C) | 136.5 |
| 6 (CH) | 124.2 |
| 7 (CH2) | 30.8 |
| 8 (CH) | 30.2 |
| 9 (CH) | 41.2 |
| 10 (C) | 40.3 |
| 11 (CH2) | 28.2 |
| 12 (CH) | 79.7 |
| 13 (C) | 47.6 |
| 14 (CH) | 54.9 |
| 15 (CH2) | 24.1 |
| 16 (CH2) | 22.8 |
| 17 (CH) | 61.4 |
| 18 (CH3) | 8.3 |
| 19 (CH3) | 19 |
| 20 (C) | 73.9 |
| 21 (CH3) | 23.8 |
| 22 (CH) | 78.4 |
| 23 (CH2) | 32.6 |
| 24 (C) | 150.3 |
| 25 (C) | 121.2 |
| 26 (C) | 167.3 |
| 27 (CH3) | 11.9 |
| 28 (CH3) | 20.2 |
| 1' (CH) | 100.6 |
| 2' (CH) | 73.5 |
| 3' (CH) | 72 |
| 4' (CH) | 75.4 |
| 5' (CH) | 77.1 |
| 6' (CH2) | 60.5 |
| 1'' (CH) | 101.9 |
| 2'' (CH) | 72.3 |
| 3'' (CH) | 75.3 |
| 4'' (CH) | 69.1 |
| 5'' (CH2) | 65.3 |
| 1''' (CH) | 102.1 |
| 2''' (CH) | 71.8 |
| 3''' (CH) | 74.9 |
| 4''' (CH) | 69 |
| 5''' (CH2) | 64.8 |
| 1a (C) | 170.5 |
| 1b (CH3) | 20.7 |
