Spektraris NMR
Iochromolide
Common Name: Iochromolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H40O7/c1-14-11-21(36-27(34)15(14)2)16(3)26-22(35-17(4)31)13-20-18-12-25-30(37-25)24(33)8-7-23(32)29(30,6)19(18)9-10-28(20,26)5/h7-8,16,18-22,24-26,33H,9-13H2,1-6H3/t16-,18-,19+,20+,21-,22-,24+,25-,26+,28+,29+,30-/m1/s1
InChIKey: InChIKey=MYZMRCSYPYJPBB-KDSDZOAFSA-N
Formula: C30H40O7
Molecular Weight: 512.635542
Exact Mass: 512.277404
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Alfonso, D., Kapetanidis, I., Bernardinelli, G. J Nat Prod (1991) 54, 1576-82
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) | 202.2 |
| 2 (CH) | 132.1 |
| 3 (CH) | 142.1 |
| 4 (CH) | 69.8 |
| 5 (C) | 63.8 |
| 6 (CH) | 62.6 |
| 7 (CH2) | 31.1 |
| 8 (CH) | 29.2 |
| 9 (CH) | 44.1 |
| 10 (C) | 47.6 |
| 11 (CH2) | 22 |
| 12 (CH2) | 39.5 |
| 13 (C) | 43.4 |
| 14 (CH) | 57.5 |
| 15 (CH2) | 34.6 |
| 16 (CH) | 79.5 |
| 17 (CH) | 53.6 |
| 18 (CH3) | 13 |
| 19 (CH3) | 17.5 |
| 20 (CH) | 37.6 |
| 21 (CH3) | 13.5 |
| 22 (CH) | 78.2 |
| 23 (CH2) | 29.9 |
| 24 (C) | 148.4 |
| 25 (C) | 122.4 |
| 26 (C) | 166.7 |
| 27 (CH3) | 12.5 |
| 28 (CH3) | 20.4 |
| 16a (C) | 170.1 |
| 16b (CH3) | 21.1 |
