Mrv0541 11271414072D          

 21 22  0  0  0  0            999 V2000
    3.4243    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768   -0.6514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518   -0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043    0.1323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    0.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    1.3698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1043    1.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    1.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043    2.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468    2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    1.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    1.7823    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   -0.6927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  8 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <ID>
CHEBI:83911

> <NAME>
diniconazole-M

> <DEFINITION>
A (1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol that is the active R-enantiomer of diniconazole. A fungicide used to control a range of diseases including mildew, bunts and smuts.

> <STAR>
3

> <SYNONYM>
R-(-)-diniconazole; diniconazole (-); (R)-diniconazole; (E)-(R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol; (-)-diniconazole

> <IUPAC_NAME>
(1E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol

> <FORMULA>
C15H17Cl2N3O

> <MASS>
326.22100

> <MONOISOTOPIC_MASS>
325.07487

> <CHARGE>
0

> <SMILES>
CC(C)(C)[C@@H](O)C(=C/c1ccc(Cl)cc1Cl)\n1cncn1

> <INCHI>
InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+/t14-/m0/s1

> <INCHIKEY>
FBOUIAKEJMZPQG-BLXFFLACSA-N

> <CAS_REGISTRY_NUMBER>
83657-18-5

> <REAXYS_REGISTRY_NUMBER>
7381524

> <CHEMIDPLUS>
83657-18-5

> <PESTICIDES_ACCESSION>
diniconazole-m

> <PUBMED_CITATION>
23056532; 30401538

$$$$