Spektraris NMR
Perulactone D
Common Name: Perulactone D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H46O8/c1-16(31)38-25-14-19(32)12-17-6-7-20-21-8-9-23(27(21,2)11-10-22(20)28(17,25)3)30(5,36)24(33)13-18-15-37-26(34)29(18,4)35/h6,18-25,32-33,35-36H,7-15H2,1-5H3/t18-,19-,20+,21+,22+,23+,24-,25+,27+,28+,29+,30-/m1/s1
InChIKey: InChIKey=JTTNXCPQWKBGNX-LGYDJDRTSA-N
Formula: C30H46O8
Molecular Weight: 534.682591
Exact Mass: 534.319268
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Fang, S.T., Li, B., Liu, J.K. Helv Chim Acta (2009) 92, 1304-8
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) | 75.7 |
| 2 (CH2) | 36.5 |
| 3 (CH) | 65.9 |
| 4 (CH2) | 42.8 |
| 5 (C) | 138.6 |
| 6 (CH) | 123.9 |
| 7 (CH2) | 31.9 |
| 8 (CH) | 31.5 |
| 9 (CH) | 42.5 |
| 10 (C) | 40.9 |
| 11 (CH2) | 20.8 |
| 12 (CH2) | 40.6 |
| 13 (C) | 43.5 |
| 14 (CH) | 56.6 |
| 15 (CH2) | 24.5 |
| 16 (CH2) | 22.5 |
| 17 (CH) | 55.5 |
| 18 (CH3) | 13.9 |
| 19 (CH3) | 19.7 |
| 20 (C) | 76.5 |
| 21 (CH3) | 21 |
| 22 (CH) | 76.4 |
| 23 (CH2) | 29.4 |
| 24 (CH) | 47.5 |
| 25 (C) | 74.4 |
| 26 (C) | 181.1 |
| 27 (CH3) | 19.2 |
| 28 (CH2) | 71.4 |
| 1a (C) | 170.3 |
| 1b (CH3) | 21.1 |
