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This information is based on the molecular structure shown on the left side. For a decoupled sample, please refer to its individual details.

IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (C20H24N2O2)


Canonical SMILES:
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O
InChI:
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
InChIKey:
LOUPRKONTZGTKE-WZBLMQSHSA-N
Exact Mass: 324.183778 g⋅mol-1
Crosslinks:   
 Sample Published on 2024-08-13  buchler-logo.jpeg
Commercial
  KD_2024-08-06
Name: Quinine
Contributor: Kevin Roberto Denz

1. Uni-Mainz, Germany

Authors: Kevin Roberto Denz1 - Johannes Liermann2

1. Uni-Mainz, Germany

2. Johannes Gutenberg-Universität Mainz, Germany

Additional Information: The material used for the given analyses was kindly provided by Buchler GmbH. We welcome materials and/ or data submissions from interested suppliers.

Sample type: Consists of molecule with defined structure
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Access to the DOI and metadata for the whole data collection:    KD_2024-08-06
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Reference in the Literature:

 
Analyses  
1H NMR, 13C NMR, 1H-1H COSY, 1H-13C HSQC, 13C-1H HMBC, 1H-1H NOESY, 15N-1H HMBC
This work is licensed under a Creative Commons Attribution 4.0 International License.
1H nuclear magnetic resonance spectroscopy (1H NMR)  
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1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 8.52 (d, J = 4.5 Hz, 1H), 7.92 (d, J = 9.2 Hz, 1H), 7.45 (d, J = 4.5 Hz, 1H), 7.28 (dd, J = 9.1, 2.7 Hz, 1H), 7.22 (d, J = 2.7 Hz, 1H), 5.73 (ddd, J = 17.1, 10.3, 7.7 Hz, 1H), 5.48 (d, J = 4.3 Hz, 1H), 4.97 (m, 2H), 4.39 (s, 1H), 3.88 (s, 3H), 3.41 (dddd, J = 13.5, 10.4, 5.4, 2.6 Hz, 1H), 3.08 (m, 2H), 2.62 (m, 2H), 2.24 (m, 1H), 1.79 (m, 1H), 1.70 (m, 2H), 1.49 (m, 2H).

13C nuclear magnetic resonance spectroscopy (13C NMR)  
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13C NMR (100 MHz, Chloroform-d [77.16 ppm], ppm) δ = 157.8, 148.1, 147.6, 144.2, 142.1, 131.5, 126.8, 121.5, 118.6, 114.4, 101.5, 72.2, 60.1, 57.2, 55.8, 43.3, 40.1, 28.0, 27.8, 22.0.

1H--1H correlation spectroscopy (1H-1H COSY)  
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1H--13C heteronuclear single quantum coherence (1H-13C HSQC)  
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1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)  
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1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)  
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1H--15N heteronuclear multiple bond coherence (15N-1H HMBC)  
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