Spektraris NMR
Pregnacetal
Common Name: Pregnacetal
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C23H38O5/c1-14(24)23(26)19(25)12-18-16-7-6-15-13-22(27-4,28-5)11-10-20(15,2)17(16)8-9-21(18,23)3/h14-18,24,26H,6-13H2,1-5H3/t14-,15+,16-,17+,18+,20+,21+,23-/m1/s1
InChIKey: InChIKey=KYGPNWVAMZIKIS-FZNLMXJDSA-N
Formula: C23H38O5
Molecular Weight: 394.545699
Exact Mass: 394.271924
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Pointinger, S., Promdang, S., Vajrodaya, S., Pannell, C.M., Hofer, O., Mereiter, K., Greger, H. Phytochemistry (2008) 69, 2696-703
Species:
Notes: Family : Steroids, Type : Pregnanes; 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 (CH2) | 34.7 |
| 2 (CH2) | 28.3 |
| 3 (C) | 100.3 |
| 4 (CH2) | 35.5 |
| 5 (CH) | 42.3 |
| 6 (CH2) | 28.2 |
| 7 (CH2) | 32 |
| 8 (CH) | 34.2 |
| 9 (CH) | 53.4 |
| 10 (C) | 35.8 |
| 11 (CH2) | 20 |
| 12 (CH2) | 29.9 |
| 13 (C) | 44.1 |
| 14 (CH) | 45.4 |
| 15 (CH2) | 37 |
| 16 (C) | 222.3 |
| 17 (C) | 81 |
| 18 (CH3) | 13.6 |
| 19 (CH3) | 11.6 |
| 20 (CH) | 68 |
| 21 (CH3) | 16 |
| 3a (CH3) | 47.47 |
| 3b (CH3) | 47.51 |
