Spektraris NMR
Condurangoside B0
Common Name: Condurangoside B0
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C57H86O22/c1-26(59)34-19-21-57(66)35-17-16-32-22-33(18-20-55(32,6)41(35)49(51(56(34,57)7)73-30(5)60)77-52(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)78-54-45(64)50(69-10)48(29(4)72-54)79-53-44(63)43(62)42(61)38(25-58)75-53/h11-15,27-29,32-51,53-54,58,61-64,66H,16-25H2,1-10H3/t27-,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=UXVKBXSKSCUXTJ-BVBGTAOFSA-N
Formula: C57H86O22
Molecular Weight: 1123.281759
Exact Mass: 1122.561074
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) | 37.6 |
| 2 (CH2) | 30.3 |
| 3 (CH) | 76.1 |
| 4 (CH2) | 35.6 |
| 5 (CH) | 44.9 |
| 6 (CH2) | 29.5 |
| 7 (CH2) | 28.5 |
| 8 (CH) | 40.3 |
| 9 (CH) | 50.5 |
| 10 (C) | 38.4 |
| 11 (CH) | 72.6 |
| 12 (CH) | 78.4 |
| 13 (C) | 54.8 |
| 14 (C) | 84 |
| 15 (CH2) | 34.1 |
| 16 (CH2) | 24.4 |
| 17 (CH) | 58.4 |
| 18 (CH3) | 12.5 |
| 19 (CH3) | 11.6 |
| 20 (C) | 213.7 |
| 21 (CH3) | 31.8 |
| 1' (CH) | 96.1 |
| 2' (CH2) | 37.4 |
| 3' (CH) | 77.9 |
| 4' (CH) | 82.8 |
| 5' (CH) | 68.9 |
| 6' (CH3) | 18.2 |
| 1'' (CH) | 101.7 |
| 2'' (CH2) | 38.1 |
| 3'' (CH) | 79.4 |
| 4'' (CH) | 83.4 |
| 5'' (CH) | 72.2 |
| 6'' (CH3) | 18.6 |
| 1''' (CH) | 101.8 |
| 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) | 78.3 |
| 4'''' (CH) | 72 |
| 5'''' (CH) | 78.2 |
| 6'''' (CH2) | 63.2 |
| 11a (C) | 166.3 |
| 11b (C) | 130.9 |
| 11c (CH) | 129 |
| 11d (CH) | 130.1 |
| 11e (CH) | 133.6 |
| 11f (CH) | 130.1 |
| 11g (CH) | 129 |
| 12a (C) | 170.9 |
| 12b (CH3) | 20.5 |
| 3'a (CH3) | 58.8 |
| 3''a (CH3) | 57.2 |
| 3'''a (CH3) | 61.6 |
