Standard Compound Records

Database Entry: cq_03708

2D-Structure

3D-Structure

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Basic Information

Name:Quinine
Synonyms:Quinine;130-95-0;C06526;(R)-(6-methoxy-4-quinolyl)-[(2R,4R,5R)-5-vinylquinuclidin-2-yl]methanol;(R)-[(4R,5R,7R)-5-ethenyl-1-azabicyclo[2.2.2]oct-7-yl]-(6-methoxyquinolin-4-yl)methanol;HMDB01446;
Molecular Weight:324.41676
Formula:C20H24N2O2
CAS:130-95-0
Isomeric SMILES:COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@H]4CCN3C[C@@H]4C=C)O
Canonical SMILES:COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
InChI:InChI=1/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
Experimental Water Solubility:
Predicted Water Solubility:0.33 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.82 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06526
PubChem SID:8757
PubChem CID:441073
ChemIDplus:
CHEBI:15854
HMDB:|HMDB01446|
PDB Component ID:
MetaCyc ID:|QUININE|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H171243N_AN_A1.335N_AN_AN_A
2H181243N_AN_A1.585N_AN_AN_A
3H191344N_AN_A1.295N_AN_AN_A
4H201344N_AN_A1.545N_AN_AN_A
5H131041N_AN_A2.19N_AN_AN_A
6H141041N_AN_A2.29N_AN_AN_A
7H151142N_AN_A2.115N_AN_AN_A
8H161142N_AN_A2.365N_AN_AN_A
9H231647N_AN_A2.17N_AN_AN_A
10H241748N_AN_A1.52N_AN_AN_A
11H221546N_AN_A2.7N_AN_AN_A
12H10940N_AN_A3.8N_AN_AN_A
13H11940N_AN_A3.8N_AN_AN_A
14H12940N_AN_A3.8N_AN_AN_A
15H211445N_AN_A4.73N_AN_AN_A
16C3332631,37,755131.0N_AN_AN_A
17C3312433,36,544122.0N_AN_AN_A
18C3322530,39,666121.0N_AN_AN_A
19C3342738,36,81111101.5N_AN_AN_A
20C3302332,27,488147.0N_AN_AN_A
21C4383134,39,371717127.0N_AN_AN_A
22C4393232,38,451616148.0N_AN_AN_A
23C4373033,38,271818142.5N_AN_AN_A
24C4362931,34,261515157.5N_AN_AN_A
25C2292235,2,311115.5N_AN_AN_A
26C3352829,47,933137.5N_AN_AN_A
27C2433617,18,41,487730.3N_AN_AN_A
28C2443719,20,48,46101029.8N_AN_AN_A
29C2413413,14,43,289952.8N_AN_AN_A
30C2423515,16,47,28121256.8N_AN_AN_A
31C3474023,35,42,48131339.9N_AN_AN_A
32C3484124,43,44,47141427.9N_AN_AN_A
33C3463922,44,45,28191960.0N_AN_AN_A
34C1403310,11,12,262255.8N_AN_AN_A
35C3453821,39,46,25202071.2N_AN_AN_A
36N272030,372121N_AN_AN_AN_A
37N282141,42,462222N_AN_AN_AN_A
38O251845,12323N_AN_AN_AN_A
39O261936,402424N_AN_AN_AN_A
40H7633N_AN_A7.76N_AN_AN_A
41H5431N_AN_A7.28N_AN_AN_A
42H6532N_AN_A7.04N_AN_AN_A
43H8734N_AN_A7.29N_AN_AN_A
44H4330N_AN_A8.57N_AN_AN_A
45H2229N_AN_A5.03N_AN_AN_A
46H3229N_AN_A4.97N_AN_AN_A
47H9835N_AN_A5.7N_AN_AN_A
48H1125N_AN_A5.17N_AN_AN_A

Mass Spectra related

C12N14 Mass data:324.183778025
C13N14 Mass data:344.250874781
C12N15 Mass data:326.177847811
C13N15 Mass data:346.244944567

Miscellanea

Order_Status:DONE
Organism:hsa; human; meta
Location:Fridge C UW Box 4 H7
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_03709|
Comments: drug