Spektraris NMR
Condurangoside C0
Common Name: Condurangoside C0
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C57H88O22/c1-26(59)34-19-21-57(66)35-17-16-32-22-33(18-20-55(32,6)41(35)49(73-30(5)60)51(56(34,57)7)79-52(65)31-14-12-11-13-15-31)74-39-23-36(67-8)46(27(2)70-39)76-40-24-37(68-9)47(28(3)71-40)77-54-45(64)50(69-10)48(29(4)72-54)78-53-44(63)43(62)42(61)38(25-58)75-53/h11-15,26-29,32-51,53-54,58-59,61-64,66H,16-25H2,1-10H3/t26-,27-,28-,29-,32+,33+,34-,35-,36+,37-,38-,39+,40+,41-,42-,43+,44-,45-,46-,47-,48-,49+,50+,51-,53+,54+,55+,56+,57+/m1/s1
InChIKey: InChIKey=SVHCFPSSJUSNSC-GUGYUCNVSA-N
Formula: C57H88O22
Molecular Weight: 1125.297641
Exact Mass: 1124.576725
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Umehara, K., Endoh, M., Miyase, T., Kuroyanagi, M., Ueno, A. Chem Pharm Bull (1994) 42, 611-6
Species:
Notes: Family : Steroids, Type : Pregnanes, 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 (CH2) | 37.4 |
| 2 (CH2) | 30.5 |
| 3 (CH) | 76.4 |
| 4 (CH2) | 35.7 |
| 5 (CH) | 45 |
| 6 (CH2) | 29.6 |
| 7 (CH2) | 28.5 |
| 8 (CH) | 40.3 |
| 9 (CH) | 50.6 |
| 10 (C) | 38.2 |
| 11 (CH) | 72.1 |
| 12 (CH) | 80.5 |
| 13 (C) | 54.2 |
| 14 (C) | 83.6 |
| 15 (CH2) | 33.2 |
| 16 (CH2) | 26.8 |
| 17 (CH) | 53 |
| 18 (CH3) | 12.5 |
| 19 (CH3) | 12.5 |
| 20 (CH) | 70.4 |
| 21 (CH3) | 23.6 |
| 1' (CH) | 96.2 |
| 2' (CH2) | 37.6 |
| 3' (CH) | 78 |
| 4' (CH) | 82.8 |
| 5' (CH) | 69 |
| 6' (CH3) | 18.2 |
| 1'' (CH) | 101.7 |
| 2'' (CH2) | 38.1 |
| 3'' (CH) | 79.4 |
| 4'' (CH) | 83.5 |
| 5'' (CH) | 72.2 |
| 6'' (CH3) | 18.7 |
| 1''' (CH) | 101.9 |
| 2''' (CH) | 72.7 |
| 3''' (CH) | 83.4 |
| 4''' (CH) | 83.1 |
| 5''' (CH) | 69.6 |
| 6''' (CH3) | 18.9 |
| 1'''' (CH) | 106.5 |
| 2'''' (CH) | 75.5 |
| 3'''' (CH) | 78.4 |
| 4'''' (CH) | 72.1 |
| 5'''' (CH) | 78.2 |
| 6'''' (CH2) | 63.2 |
| 11a (C) | 170.3 |
| 11b (CH3) | 21.4 |
| 12a (C) | 166.9 |
| 12b (C) | 131 |
| 12c (CH) | 128.9 |
| 12d (CH) | 130.1 |
| 12e (CH) | 133.4 |
| 12f (CH) | 130.1 |
| 12g (CH) | 128.9 |
| 3'a (CH3) | 58.8 |
| 3''a (CH3) | 57.2 |
| 3'''a (CH3) | 61.7 |
