Standard Compound Records

Database Entry: cq_00971

2D-Structure

3D-Structure

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Basic Information

Name:Atropine;dl-Hyoscyamine
Synonyms:Atropine;dl-Hyoscyamine;51-55-8;C01479;3-hydroxy-2-phenyl-propanoic acid [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] ester;[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] 3-hydroxy-2-phenyl-propanoate;HMDB00779;
Molecular Weight:289.36942
Formula:C17H23NO3
CAS:51-55-8
Isomeric SMILES:CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
Canonical SMILES:CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
InChI:InChI=1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14-,16+/m0/s1
Experimental Water Solubility:2200 mg/L [DEHN,WM (1917)]
Predicted Water Solubility:2.52 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.83 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.19 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01479
PubChem SID:4651
PubChem CID:174174
ChemIDplus:
CHEBI:16684
HMDB:
PDB Component ID:
MetaCyc ID:|ATROPINE|
UM-BBD ID:
BMRB ID:|atropine|

NMR related

MMCD Experimental_NMR: expnmr_00663 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H211042N_AN_A2.24N_AN_AN_A
2H221043N_AN_A2.24N_AN_AN_A
3C1352127,7,8,91138.4N_AN_AN_A
4C3291730,31,222127.5N_AN_AN_A
5C3301829,32,333129.0N_AN_AN_A
6C3311829,33,443129.0N_AN_AN_A
7C3321930,34,555129.5N_AN_AN_A
8C3331931,34,665129.5N_AN_AN_A
9C2372338,42,12,137729.1N_AN_AN_A
10C2382337,43,14,158729.1N_AN_AN_A
11C2392441,42,16,179934.1N_AN_AN_A
12C2402441,43,18,1910934.1N_AN_AN_A
13C2362244,25,10,11111164.2N_AN_AN_A
14C4342032,33,441212135.5N_AN_AN_A
15C3412539,40,26,20151568.2N_AN_AN_A
16C3442736,34,28,23161655.8N_AN_AN_A
17C4281644,24,261717173.5N_AN_AN_A
18C3422621,37,39,27131361.2N_AN_AN_A
19C3432622,38,40,27141361.2N_AN_AN_A
20N271535,42,431818N_AN_AN_AN_A
21O251336,11919N_AN_AN_AN_A
22O2412282020N_AN_AN_AN_A
23O261441,282121N_AN_AN_AN_A
24H7535N_AN_A2.27N_AN_AN_A
25H8535N_AN_A2.27N_AN_AN_A
26H9535N_AN_A2.27N_AN_AN_A
27H12737N_AN_A1.425N_AN_AN_A
28H13737N_AN_A1.675N_AN_AN_A
29H14738N_AN_A1.425N_AN_AN_A
30H15738N_AN_A1.675N_AN_AN_A
31H16839N_AN_A1.575N_AN_AN_A
32H17839N_AN_A1.825N_AN_AN_A
33H18840N_AN_A1.575N_AN_AN_A
34H19840N_AN_A1.825N_AN_AN_A
35H10636N_AN_A4.085N_AN_AN_A
36H11636N_AN_A4.335N_AN_AN_A
37H20941N_AN_A3.97N_AN_AN_A
38H231144N_AN_A3.69N_AN_AN_A
39H2229N_AN_A7.26N_AN_AN_A
40H3330N_AN_A7.35N_AN_AN_A
41H4331N_AN_A7.35N_AN_AN_A
42H5432N_AN_A7.12N_AN_AN_A
43H6433N_AN_A7.12N_AN_AN_A
44H1125N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:289.16779361
C13N14 Mass data:306.224825852
C12N15 Mass data:290.164828503
C13N15 Mass data:307.221860746

Miscellanea

Order_Status:DONE
Organism:hsa; mace188937; stok111955
Location:Fridge C UW Box 2 C6
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_01303|
Comments: drug