Spektraris NMR
Condurangoside A0
Common Name: Condurangoside A0
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C52H84O22/c1-22(54)30-15-17-52(61)31-13-12-28-18-29(14-16-50(28,7)37(31)45(68-26(5)55)47(51(30,52)8)69-27(6)56)70-35-19-32(62-9)42(23(2)65-35)72-36-20-33(63-10)43(24(3)66-36)73-49-41(60)46(64-11)44(25(4)67-49)74-48-40(59)39(58)38(57)34(21-53)71-48/h23-25,28-49,53,57-61H,12-21H2,1-11H3/t23-,24-,25-,28+,29+,30-,31-,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,43-,44-,45+,46+,47-,48+,49+,50+,51+,52+/m1/s1
InChIKey: InChIKey=ZBEBOADIFUXSTH-YCFCTWMKSA-N
Formula: C52H84O22
Molecular Weight: 1061.212198
Exact Mass: 1060.545424
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) | 37.3 |
| 2 (CH2) | 30.4 |
| 3 (CH) | 76.1 |
| 4 (CH2) | 35.4 |
| 5 (CH) | 44.6 |
| 6 (CH2) | 29.4 |
| 7 (CH2) | 28.4 |
| 8 (CH) | 39.8 |
| 9 (CH) | 50.1 |
| 10 (C) | 37.9 |
| 11 (CH) | 71.6 |
| 12 (CH) | 78.4 |
| 13 (C) | 54.6 |
| 14 (C) | 83.8 |
| 15 (CH2) | 33.7 |
| 16 (CH2) | 24.2 |
| 17 (CH) | 58.3 |
| 18 (CH3) | 12.4 |
| 19 (CH3) | 11.7 |
| 20 (C) | 213.4 |
| 21 (CH3) | 31.7 |
| 1' (CH) | 96 |
| 2' (CH2) | 37.3 |
| 3' (CH) | 77.9 |
| 4' (CH) | 83 |
| 5' (CH) | 68.9 |
| 6' (CH3) | 18.3 |
| 1'' (CH) | 101.9 |
| 2'' (CH2) | 38 |
| 3'' (CH) | 79.3 |
| 4'' (CH) | 83.5 |
| 5'' (CH) | 71.9 |
| 6'' (CH3) | 18.7 |
| 1''' (CH) | 101.9 |
| 2''' (CH) | 72.7 |
| 3''' (CH) | 83.3 |
| 4''' (CH) | 83.2 |
| 5''' (CH) | 69.5 |
| 6''' (CH3) | 18.9 |
| 1'''' (CH) | 106.6 |
| 2'''' (CH) | 75.5 |
| 3'''' (CH) | 78.4 |
| 4'''' (CH) | 72 |
| 5'''' (CH) | 78.4 |
| 6'''' (CH2) | 63 |
| 11a (C) | 170.4 |
| 11b (CH3) | 21.5 |
| 12a (C) | 171 |
| 12b (CH3) | 20.8 |
| 3'a (CH3) | 58.8 |
| 3''a (CH3) | 57.5 |
| 3'''a (CH3) | 61.7 |
