Spektraris NMR
Withametelin P
Common Name: Withametelin P
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H50O12/c1-16-11-23(45-30(42)19(16)15-44-31-29(41)28(40)27(39)24(14-36)46-31)18(13-35)21-7-6-20-17-12-26(38)34(43)9-4-5-25(37)33(34,3)22(17)8-10-32(20,21)2/h4-5,17-18,20-24,26-29,31,35-36,38-41,43H,6-15H2,1-3H3/t17-,18-,20-,21+,22-,23+,24+,26+,27+,28-,29+,31+,32-,33-,34-/m0/s1
InChIKey: InChIKey=MIHRHFBCKBVQMG-ANKSCFFMSA-N
Formula: C34H50O12
Molecular Weight: 650.754917
Exact Mass: 650.330227
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Pan, Y., Wang, X., Hu, X. J Nat Prod (2007) 70, 1127-32
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 (C) | 208.1 |
| 2 (CH) | 129.5 |
| 3 (CH) | 144.4 |
| 4 (CH2) | 37.1 |
| 5 (C) | 78.8 |
| 6 (CH) | 75.7 |
| 7 (CH2) | 34.6 |
| 8 (CH) | 32 |
| 9 (CH) | 43.1 |
| 10 (C) | 53.5 |
| 11 (CH2) | 25 |
| 12 (CH2) | 41 |
| 13 (C) | 44.6 |
| 14 (CH) | 57.5 |
| 15 (CH2) | 25.8 |
| 16 (CH2) | 28.6 |
| 17 (CH) | 50.4 |
| 18 (CH3) | 13.6 |
| 19 (CH3) | 16.8 |
| 20 (CH) | 47.4 |
| 21 (CH2) | 60.6 |
| 22 (CH) | 79.9 |
| 23 (CH2) | 34.5 |
| 24 (C) | 161.4 |
| 25 (C) | 124 |
| 26 (C) | 169.1 |
| 27 (CH2) | 64.1 |
| 28 (CH3) | 21.2 |
| 1' (CH) | 104.4 |
| 2' (CH) | 75.5 |
| 3' (CH) | 78.5 |
| 4' (CH) | 72.1 |
| 5' (CH) | 78.5 |
| 6' (CH2) | 63.3 |
