Spektraris NMR
Daturametelin F
Common Name: Daturametelin F
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O8S/c1-15-25(30)35-23-13-27(15,3)34-14-19(23)21-8-7-20-18-6-5-16-11-17(36-37(31,32)33)12-24(29)28(16,4)22(18)9-10-26(20,21)2/h5,17-23H,1,6-14H2,2-4H3,(H,31,32,33)/t17-,18+,19+,20+,21-,22+,23-,26+,27-,28+/m1/s1
InChIKey: InChIKey=ZDDUGPCPYQIMSQ-IDAIKQNVSA-N
Formula: C28H38O8S1
Molecular Weight: 534.663678
Exact Mass: 534.228739
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Shingu, K., Furusawa, Y., Nohara, T. Chem Pharm Bull (1989) 37, 2132-5
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) | 210.4 |
| 2 (CH2) | 39.3 |
| 3 (CH) | 73.9 |
| 4 (CH2) | 31.3 |
| 5 (C) | 135.7 |
| 6 (CH) | 125.9 |
| 7 (CH2) | 30 |
| 8 (CH) | 32 |
| 9 (CH) | 42.8 |
| 10 (C) | 47.7 |
| 11 (CH2) | 22.9 |
| 12 (CH2) | 39.7 |
| 13 (C) | 42.8 |
| 14 (CH) | 56.1 |
| 15 (CH2) | 24.2 |
| 16 (CH2) | 26.6 |
| 17 (CH) | 46.1 |
| 18 (CH3) | 12.5 |
| 19 (CH3) | 19 |
| 20 (CH) | 40.5 |
| 21 (CH2) | 60.7 |
| 22 (CH) | 75.8 |
| 23 (CH2) | 33.2 |
| 24 (C) | 69.8 |
| 25 (C) | 140.4 |
| 26 (C) | 165.2 |
| 27 (CH2) | 129 |
| 28 (CH3) | 25.6 |
