Spektraris NMR
Acetylatin of (20S,22R)-3a,6a-Epoxy-4b ,5b ,27-trihydroxy-1-oxowitha-24-enolide
Common Name: Acetylatin of (20S,22R)-3a,6a-Epoxy-4b ,5b ,27-trihydroxy-1-oxowitha-24-enolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O7/c1-13-9-20(35-25(32)16(13)12-29)14(2)17-5-6-18-15-10-23-28(33)24(31)21(34-23)11-22(30)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,29,31,33H,5-12H2,1-4H3/t14-,15-,17+,18-,19-,20+,21+,23-,24-,26+,27-,28-/m0/s1
InChIKey: InChIKey=YXNFYOIERQXPKC-UXAIKDGVSA-N
Formula: C28H40O7
Molecular Weight: 488.61407
Exact Mass: 488.277404
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Zhao, J., Nakamura, N., Hattori, M., Kuboyama, T., Tohda, C., Komatsu, K. Chem Pharm Bull (2002) 50, 760-5
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) | 210.1 |
| 2 (CH2) | 42.5 |
| 3 (CH) | 74.2 |
| 4 (CH) | 77.9 |
| 5 (C) | 76.9 |
| 6 (CH) | 77.6 |
| 7 (CH2) | 32.9 |
| 8 (CH) | 31.3 |
| 9 (CH) | 41.1 |
| 10 (C) | 55.3 |
| 11 (CH2) | 21.5 |
| 12 (CH2) | 39.6 |
| 13 (C) | 42.7 |
| 14 (CH) | 58 |
| 15 (CH2) | 24.3 |
| 16 (CH2) | 27.3 |
| 17 (CH) | 51.7 |
| 18 (CH3) | 11.6 |
| 19 (CH3) | 16 |
| 20 (CH) | 39 |
| 21 (CH3) | 13.4 |
| 22 (CH) | 78.4 |
| 23 (CH2) | 29.9 |
| 24 (C) | 154.1 |
| 25 (C) | 127.2 |
| 26 (C) | 166.4 |
| 27 (CH2) | 56.1 |
| 28 (CH3) | 20 |
