Spektraris NMR
Cryptostigmin II
Common Name: Cryptostigmin II
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H56O15/c1-16-32(52-34-30(44)28(42)27(41)24(14-38)51-34)29(43)31(45)33(48-16)50-20-7-9-35(3)19(12-20)5-6-22-21(35)8-10-36(4)26(18-11-25(40)47-15-18)23(49-17(2)39)13-37(22,36)46/h11,16,19-24,26-34,38,41-46H,5-10,12-15H2,1-4H3/t16-,19+,20-,21?,22?,23-,24+,26-,27+,28-,29-,30+,31+,32-,33+,34-,35-,36+,37-/m0/s1
InChIKey: InChIKey=HAPQAPVIZTWVQY-MQTYMMEZSA-N
Formula: C37H56O15
Molecular Weight: 740.832984
Exact Mass: 740.361921
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) | 26.9 |
| 3 (CH) | 72.6 |
| 4 (CH2) | 30.9 |
| 5 (CH) | 36.9 |
| 6 (CH2) | 26.7 |
| 7 (CH2) | 21.1 |
| 8 (CH) | 41.8 |
| 9 (CH) | 35.6 |
| 10 (C) | 35.3 |
| 11 (CH2) | 21.6 |
| 12 (CH2) | 38.9 |
| 13 (C) | 50.4 |
| 14 (C) | 83.3 |
| 15 (CH2) | 41.1 |
| 16 (CH) | 76.3 |
| 17 (CH) | 56.7 |
| 18 (CH3) | 16.2 |
| 19 (CH3) | 23.9 |
| 20 (C) | 169.9 |
| 21 (CH2) | 76.2 |
| 22 (CH) | 121.5 |
| 23 (C) | 174.2 |
| 1' (CH) | 99.6 |
| 2' (CH) | 71.4 |
| 3' (CH) | 72.2 |
| 4' (CH) | 85.1 |
| 5' (CH) | 68.3 |
| 6' (CH3) | 18.4 |
| 1'' (CH) | 106.6 |
| 2'' (CH) | 74.9 |
| 3'' (CH) | 78.3 |
| 4'' (CH) | 72.4 |
| 5'' (CH) | 78.4 |
| 6'' (CH2) | 62.5 |
| 16a (C) | 170.3 |
| 16b (CH3) | 20.6 |
