Marvin  03291216322D          

 15 15  0  0  0  0            999 V2000
    7.4679  -14.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7561  -15.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853  -15.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7616  -16.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853  -16.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3111  -14.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4735  -16.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5993  -15.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8923  -14.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386  -14.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497  -16.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8867  -13.9516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0284  -15.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0341  -15.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7404  -14.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
 10  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 13  6  1  0  0  0  0
  9  8  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <ID>
CHEBI:64317

> <NAME>
isoprenaline

> <DEFINITION>
A secondary amino compound that is noradrenaline in which one of the hydrogens attached to the nitrogen is replaced by an isopropyl group. A sympathomimetic acting almost exclusively on β-adrenergic receptors, it is used (mainly as the hydrochloride salt) as a bronghodilator and heart stimulant for the management of a variety of cardiac disorders.

> <STAR>
3

> <SYNONYM>
N-isopropylnorepinephrine; N-isopropylnoradrenaline; N-isopropyl-beta-dihydroxyphenyl-beta-hydroxyethylamine; isoproterenol; isopropyl noradrenaline; Isoprenaline; alpha-(isopropylaminomethyl)protocatechuyl alcohol; 3,4-dihydroxy-alpha-[(isopropylamino)methyl]benzyl alcohol; 1-(3,4-dihydroxyphenyl)-2-isopropylaminoethanol; 1-(3,4-dihydroxyphenyl)-2-(isopropylamino)ethanol; (+-)-isoproterenol; (+-)-isoprenaline

> <IUPAC_NAME>
4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol

> <INN>
isoprenalinum; isoprenaline; isoprenaline; isoprenalina

> <FORMULA>
C11H17NO3

> <MASS>
211.25760

> <MONOISOTOPIC_MASS>
211.12084

> <CHARGE>
0

> <SMILES>
CC(C)NCC(O)c1ccc(O)c(O)c1

> <INCHI>
InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3

> <INCHIKEY>
JWZZKOKVBUJMES-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
7683-59-2

> <REAXYS_REGISTRY_NUMBER>
2213857

> <CHEMIDPLUS>
7683-59-2

> <DRUGBANK_ACCESSION>
DB01064

> <KEGG_COMPOUND_ACCESSION>
C07056

> <KEGG_DRUG_ACCESSION>
D08090

> <LINCS_ACCESSION>
LSM-4311

> <NIST_CHEMISTRY_WEBBOOK>
7683-59-2

> <WIKIPEDIA_ACCESSION>
Isoprenaline

$$$$