Spektraris NMR
Pentadecanoic acid 5alpha-ergosta-7,22-diene-3beta-yl ester
Common Name: Pentadecanoic acid 5alpha-ergosta-7,22-diene-3beta-yl ester
Synonyms: Pentadecanoic acid 5alpha-ergosta-7,22-diene-3beta-yl ester
CAS Registry Number:
InChI: InChI=1S/C43H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-41(44)45-36-27-29-42(6)35(31-36)23-24-37-39-26-25-38(43(39,7)30-28-40(37)42)34(5)22-21-33(4)32(2)3/h21-22,24,32-36,38-40H,8-20,23,25-31H2,1-7H3/b22-21+/t33-,34+,35-,36-,38+,39-,40-,42-,43+/m0/s1
InChIKey: InChIKey=KAAPPNYFWFPISZ-IGKGKXGSSA-N
Formula: C43H74O2
Molecular Weight: 623.048069
Exact Mass: 622.568882
NMR Solvent: C6D6
MHz:
Calibration:
NMR references: 13C - Campos Ziegenbein, F., Hanssen, H.P., Konig, W.A. Phytochemistry (2006) 67, 202-11
Species:
Notes: Family : Steroids, Type : Ergostanes; 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) | 37.4 |
| 2 (CH2) | 30.2 |
| 3 (CH) | 73.3 |
| 4 (CH2) | 28.05 |
| 5 (CH) | 49.7 |
| 6 (CH2) | 30 |
| 7 (CH) | 117.9 |
| 8 (C) | 139.5 |
| 9 (CH) | 40.4 |
| 10 (C) | 34.4 |
| 11 (CH2) | 22 |
| 12 (CH2) | 40.1 |
| 13 (C) | 33.7 |
| 14 (CH) | 55.6 |
| 15 (CH2) | 25.8 |
| 16 (CH2) | 23.5 |
| 17 (CH) | 56.4 |
| 18 (CH3) | 12.6 |
| 19 (CH3) | 13.4 |
| 20 (CH) | 41.2 |
| 21 (CH3) | 21.5 |
| 22 (CH) | 136.3 |
| 23 (CH) | 132.3 |
| 24 (CH) | 43.5 |
| 25 (CH) | 33.6 |
| 26 (CH3) | 19.2 |
| 27 (CH3) | 21.9 |
| 3a (C) | 172.7 |
| 3b (CH2) | 35.3 |
| 3c (CH2) | 28.7 |
| 3d (CH2) | 29.3 |
| 3e (CH2) | 29.9 |
| 3f (CH2) | 30.2 |
| 3g (CH2) | 30.7 |
| 3h (CH2) | 31 |
| 3i (CH2) | 31.6 |
| 3j (CH2) | 32.1 |
| 3k (CH2) | 32 |
| 3l (CH2) | 33 |
| 3m (CH2) | 34 |
| 3n (CH2) | 34.5 |
| 3o (CH3) | 20.55 |
| 24a (CH3) | 18 |
