Spektraris NMR
5a-hydroxy-25,27-dihydro-4,7-didehydro-7-deoxyneophysalin A
Common Name: 5a-hydroxy-25,27-dihydro-4,7-didehydro-7-deoxyneophysalin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H32O10/c1-13-18(30)36-17-12-22(13,2)19-27(35)15-7-10-25(33)9-5-6-16(29)23(25,3)14(15)8-11-26(34)20(31)37-24(17,4)28(19,26)38-21(27)32/h5-7,10,13-15,17,19,33-35H,8-9,11-12H2,1-4H3/t13-,14+,15-,17-,19?,22-,23+,24+,25+,26-,27+,28+/m1/s1
InChIKey: InChIKey=AIXIQYHKQUCEBO-CXAXPQMTSA-N
Formula: C28H32O10
Molecular Weight: 528.548759
Exact Mass: 528.199547
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Zhang, C.H., Wang, Z.T., Yang, Y.P., Sun, Q.S. Chin Chem Lett (2009) 20, 1327-30
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) | 202.5 |
| 2 (CH) | 127.4 |
| 3 (CH) | 142.2 |
| 4 (CH2) | 37.6 |
| 5 (C) | 71.9 |
| 6 (CH) | 131.6 |
| 7 (CH) | 129.1 |
| 8 (CH) | 47.4 |
| 9 (CH) | 30.9 |
| 10 (C) | 53.7 |
| 11 (CH2) | 23.6 |
| 12 (CH2) | 27.5 |
| 13 (C) | 78.6 |
| 14 (C) | 81.2 |
| 15 (C) | 177.6 |
| 16 (CH) | 56.5 |
| 17 (C) | 84.6 |
| 18 (C) | 172.7 |
| 19 (CH3) | 16.7 |
| 20 (C) | 82.8 |
| 21 (CH3) | 21.7 |
| 22 (CH) | 75.4 |
| 23 (CH2) | 27.7 |
| 24 (C) | 34.7 |
| 25 (CH) | 39.2 |
| 26 (C) | 173.4 |
| 27 (CH3) | 16.6 |
| 28 (CH3) | 27.3 |
