Spektraris NMR
Isotubocaposides C
Common Name: Isotubocaposides C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H64O16/c1-18(45)53-29-13-20(54-37-35(33(49)31(47)28(17-44)56-37)58-36-34(50)32(48)30(46)27(16-43)55-36)12-19-6-7-21-23-8-9-24(40(23,3)11-10-25(21)41(19,29)4)22-14-39(2)15-26(22)57-38(51)42(39,5)52/h6,20-37,43-44,46-50,52H,7-17H2,1-5H3/t20-,21+,22?,23+,24-,25+,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36+,37-,39-,40+,41+,42-/m1/s1
InChIKey: InChIKey=OBVMIEPTQDFTDK-JPEJJPEASA-N
Formula: C42H64O16
Molecular Weight: 824.949595
Exact Mass: 824.419436
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) | 75.3 |
| 2 (CH2) | 34.5 |
| 3 (CH) | 74.1 |
| 4 (CH2) | 38.4 |
| 5 (C) | 137.8 |
| 6 (CH) | 124.2 |
| 7 (CH2) | 32 |
| 8 (CH) | 32 |
| 9 (CH) | 42.6 |
| 10 (C) | 41 |
| 11 (CH2) | 20.7 |
| 12 (CH2) | 39.6 |
| 13 (C) | 42.7 |
| 14 (CH) | 56.1 |
| 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) | 37.8 |
| 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 |
| 1' (CH) | 101.1 |
| 2' (CH) | 84.9 |
| 3' (CH) | 77.9 |
| 4' (CH) | 71.4 |
| 5' (CH) | 77 |
| 6' (CH2) | 62.5 |
| 1'' (CH) | 106.7 |
| 2'' (CH) | 75.3 |
| 3'' (CH) | 78.7 |
| 4'' (CH) | 71.7 |
| 5'' (CH) | 78.2 |
| 6'' (CH2) | 63 |
| 1a (C) | 170.1 |
| 1b (CH3) | 20.9 |
