Spektraris NMR
Isotubocaposigenin
Common Name: Isotubocaposigenin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H44O6/c1-16(31)35-25-13-18(32)12-17-6-7-19-21-8-9-22(28(21,3)11-10-23(19)29(17,25)4)20-14-27(2)15-24(20)36-26(33)30(27,5)34/h6,18-25,32,34H,7-15H2,1-5H3/t18-,19+,20?,21+,22-,23+,24-,25+,27-,28+,29+,30-/m1/s1
InChIKey: InChIKey=OAPQFNQRPKMUIF-LQEJEQAYSA-N
Formula: C30H44O6
Molecular Weight: 500.6679
Exact Mass: 500.313789
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Kiyota, N., Shingu, K., Yamaguchi, K., Yoshitake, Y., Harano, K., Yoshimitsu, H., Ikeda, T., Nohara, T. Chem Pharm Bull (2007) 55, 34-6
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) | 75.5 |
| 2 (CH2) | 36.5 |
| 3 (CH) | 65.9 |
| 4 (CH2) | 42.7 |
| 5 (C) | 138.7 |
| 6 (CH) | 123.7 |
| 7 (CH2) | 32 |
| 8 (CH) | 32 |
| 9 (CH) | 42.6 |
| 10 (C) | 40.8 |
| 11 (CH2) | 20.7 |
| 12 (CH2) | 39.6 |
| 13 (C) | 42.6 |
| 14 (CH) | 56.2 |
| 15 (CH2) | 24.6 |
| 16 (CH2) | 28 |
| 17 (CH) | 54.8 |
| 18 (CH3) | 12.9 |
| 19 (CH3) | 19.6 |
| 20 (CH) | 49.4 |
| 21 (CH2) | 37.7 |
| 22 (CH) | 85.1 |
| 23 (CH2) | 39.5 |
| 24 (C) | 47.6 |
| 25 (C) | 77 |
| 26 (C) | 175.2 |
| 27 (CH3) | 20.1 |
| 28 (CH3) | 20.6 |
| 1a (C) | 170.2 |
| 1b (CH3) | 21 |
