Spektraris NMR
Condurangoside C
Common Name: Condurangoside C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C51H78O17/c1-25(52)33-19-21-51(57)34-17-16-31-22-32(18-20-49(31,6)39(34)44(64-29(5)53)46(50(33,51)7)68-47(56)30-14-12-11-13-15-30)65-37-23-35(58-8)42(27(3)61-37)66-38-24-36(59-9)43(28(4)62-38)67-48-41(55)45(60-10)40(54)26(2)63-48/h11-15,25-28,31-46,48,52,54-55,57H,16-24H2,1-10H3/t25-,26-,27-,28-,31+,32+,33-,34-,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46-,48+,49+,50+,51+/m1/s1
InChIKey: InChIKey=UIGIIEBDJCMCCJ-QBPAPCKCSA-N
Formula: C51H78O17
Molecular Weight: 963.156793
Exact Mass: 962.523901
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) | 83.9 |
| 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) | 37.5 |
| 3' (CH) | 78 |
| 4' (CH) | 82.7 |
| 5' (CH) | 69 |
| 6' (CH3) | 18.7 |
| 1'' (CH) | 101.7 |
| 2'' (CH2) | 38.1 |
| 3'' (CH) | 79.3 |
| 4'' (CH) | 83.5 |
| 5'' (CH) | 72.1 |
| 6'' (CH3) | 18.5 |
| 1''' (CH) | 101.9 |
| 2''' (CH) | 73.3 |
| 3''' (CH) | 83.6 |
| 4''' (CH) | 74.6 |
| 5''' (CH) | 71.1 |
| 6''' (CH3) | 18.9 |
| 11a (C) | 170.3 |
| 11b (CH3) | 21.4 |
| 12a (C) | 166.9 |
| 12b (C) | 131 |
| 12c (CH) | 130.1 |
| 12d (CH) | 130.1 |
| 12e (CH) | 133.4 |
| 12f (CH) | 130.1 |
| 12g (CH) | 130.1 |
| 3'a (CH3) | 57 |
| 3''a (CH3) | 58.8 |
| 3'''a (CH3) | 62 |
