Spektraris NMR
Cryptostigmin III
Common Name: Cryptostigmin III
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H58O15/c1-5-25(40)51-23-14-38(47)22-7-6-19-13-20(8-10-36(19,3)21(22)9-11-37(38,4)27(23)18-12-26(41)48-16-18)50-34-32(46)30(44)33(17(2)49-34)53-35-31(45)29(43)28(42)24(15-39)52-35/h12,17,19-24,27-35,39,42-47H,5-11,13-16H2,1-4H3/t17-,19+,20-,21?,22?,23-,24+,27-,28+,29-,30-,31+,32+,33-,34+,35-,36-,37+,38-/m0/s1
InChIKey: InChIKey=XRXCJPMZYAWJHD-BNRMJWLPSA-N
Formula: C38H58O15
Molecular Weight: 754.859602
Exact Mass: 754.377571
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Kamel, M.S., Assaf, M.H., Abe, Y., Ohtani, K., Kasai, R., Yamasaki, K. Phytochemistry (2001) 58, 537-42
Species:
Notes: Family : Steroids, Type : nor-Cholanes, Group : Cardenolides; 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) | 30.1 |
| 2 (CH2) | 27 |
| 3 (CH) | 72.8 |
| 4 (CH2) | 30.9 |
| 5 (CH) | 37 |
| 6 (CH2) | 26.8 |
| 7 (CH2) | 21.1 |
| 8 (CH) | 41.9 |
| 9 (CH) | 35.7 |
| 10 (C) | 35.4 |
| 11 (CH2) | 21.6 |
| 12 (CH2) | 38.9 |
| 13 (C) | 50.4 |
| 14 (C) | 83.3 |
| 15 (CH2) | 41.3 |
| 16 (CH) | 76.4 |
| 17 (CH) | 56.8 |
| 18 (CH3) | 16.2 |
| 19 (CH3) | 23.9 |
| 20 (C) | 169.8 |
| 21 (CH2) | 76.3 |
| 22 (CH) | 121.6 |
| 23 (C) | 174.2 |
| 1' (CH) | 99.6 |
| 2' (CH) | 71.4 |
| 3' (CH) | 72.3 |
| 4' (CH) | 85.2 |
| 5' (CH) | 68.3 |
| 6' (CH3) | 18.4 |
| 1'' (CH) | 107.7 |
| 2'' (CH) | 74.7 |
| 3'' (CH) | 78.4 |
| 4'' (CH) | 72.5 |
| 5'' (CH) | 78.5 |
| 6'' (CH2) | 62.6 |
| 16a (C) | 173.7 |
| 16b (CH2) | 27.7 |
| 16c (CH3) | 9.1 |
