Spektraris NMR
Cryptostigmin I
Common Name: Cryptostigmin I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C44H68O17/c1-20-39(60-34-16-29(53-6)40(21(2)56-34)61-41-38(51)37(50)36(49)31(18-45)59-41)28(47)15-33(55-20)58-25-9-11-42(4)24(14-25)7-8-27-26(42)10-12-43(5)35(23-13-32(48)54-19-23)30(57-22(3)46)17-44(27,43)52/h13,20-21,24-31,33-41,45,47,49-52H,7-12,14-19H2,1-6H3/t20-,21-,24-,25+,26?,27?,28+,29+,30+,31-,33+,34+,35+,36-,37+,38-,39-,40-,41+,42+,43-,44+/m1/s1
InChIKey: InChIKey=SGGQTRPBTCNENJ-XYQZPUSVSA-N
Formula: C44H68O17
Molecular Weight: 869.002235
Exact Mass: 868.445651
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) | 30.4 |
| 2 (CH2) | 26.9 |
| 3 (CH) | 73.2 |
| 4 (CH2) | 30.7 |
| 5 (CH) | 36.9 |
| 6 (CH2) | 26.9 |
| 7 (CH2) | 21.1 |
| 8 (CH) | 41.8 |
| 9 (CH) | 35.7 |
| 10 (C) | 35.4 |
| 11 (CH2) | 21.6 |
| 12 (CH2) | 39.1 |
| 13 (C) | 50.4 |
| 14 (C) | 83.6 |
| 15 (CH2) | 41.1 |
| 16 (CH) | 75.6 |
| 17 (CH) | 75.3 |
| 18 (CH3) | 16.2 |
| 19 (CH3) | 23.8 |
| 20 (C) | 169.8 |
| 21 (CH2) | 76.2 |
| 22 (CH) | 121.5 |
| 23 (C) | 174.2 |
| 1' (CH) | 96.5 |
| 2' (CH2) | 38.9 |
| 3' (CH) | 71.8 |
| 4' (CH) | 83 |
| 5' (CH) | 67.5 |
| 6' (CH3) | 18.6 |
| 1'' (CH) | 101.3 |
| 2'' (CH2) | 37.2 |
| 3'' (CH) | 78.5 |
| 4'' (CH) | 83.4 |
| 5'' (CH) | 68.5 |
| 6'' (CH3) | 18.7 |
| 1''' (CH) | 104.3 |
| 2''' (CH) | 74.9 |
| 3''' (CH) | 78.2 |
| 4''' (CH) | 71.9 |
| 5''' (CH) | 78.2 |
| 6''' (CH2) | 63 |
| 16a (C) | 170.2 |
| 16b (CH3) | 20.7 |
| 3''a (CH3) | 56.7 |
