Spektraris NMR
Condurangoside D01
Common Name: Condurangoside D01
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C55H90O24/c1-23(57)30-14-17-55(65)53(30,7)49(63)42(62)48-52(6)15-13-29(18-28(52)12-16-54(48,55)64)74-35-19-31(66-8)43(24(2)70-35)76-36-20-32(67-9)44(25(3)71-36)77-37-21-33(68-10)45(26(4)72-37)78-51-41(61)47(69-11)46(27(5)73-51)79-50-40(60)39(59)38(58)34(22-56)75-50/h12,24-27,29-51,56,58-65H,13-22H2,1-11H3/t24-,25-,26-,27-,29+,30-,31+,32+,33-,34-,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-,45-,46-,47+,48-,49-,50+,51+,52+,53+,54+,55-/m1/s1
InChIKey: InChIKey=KLHXQSGEHDJSQP-KEEXXVSXSA-N
Formula: C55H90O24
Molecular Weight: 1135.29086
Exact Mass: 1134.582204
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) | 39.9 |
| 2 (CH2) | 30.4 |
| 3 (CH) | 78.2 |
| 4 (CH2) | 40.9 |
| 5 (C) | 140.7 |
| 6 (CH) | 118.6 |
| 7 (CH2) | 37 |
| 8 (C) | 76.2 |
| 9 (CH) | 50.5 |
| 10 (C) | 39.5 |
| 11 (CH) | 71.9 |
| 12 (CH) | 79.1 |
| 13 (C) | 56.2 |
| 14 (C) | 85.9 |
| 15 (CH2) | 36 |
| 16 (CH2) | 24.6 |
| 17 (CH) | 59.6 |
| 18 (CH3) | 13 |
| 19 (CH3) | 17.7 |
| 20 (C) | 216.1 |
| 21 (CH3) | 32.1 |
| 1' (CH) | 96.4 |
| 2' (CH2) | 37.3 |
| 3' (CH) | 78.1 |
| 4' (CH) | 83 |
| 5' (CH) | 69 |
| 6' (CH3) | 18.3 |
| 1'' (CH) | 100.4 |
| 2'' (CH2) | 37.2 |
| 3'' (CH) | 77.7 |
| 4'' (CH) | 83.1 |
| 5'' (CH) | 68.9 |
| 6'' (CH3) | 18.5 |
| 1''' (CH) | 101.9 |
| 2''' (CH2) | 37.7 |
| 3''' (CH) | 79.3 |
| 4''' (CH) | 83.4 |
| 5''' (CH) | 72 |
| 6''' (CH3) | 18.6 |
| 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 |
| 3'a (CH3) | 58.9 |
| 3''a (CH3) | 58.8 |
| 3'''a (CH3) | 57.4 |
| 3''''a (CH3) | 61.7 |
