Monica,
Why do you think you should get a single chain from the ring structure?
If you look at the atom mapping in your input reaction:
[C:1][C:2](=[O:3])[N+0:4][C:5]=[C:6][C:7]([O-:8])=[O:9].[OH2:10].[OH2:11]>>[C:1][C:2]([O-:10])=[O:3].[O:7]=[C:8]=[O:9].[N+:4].[C:6][C:5]=[O:11]
You've told it to put:
- carbons 1 and 2 from the reactant into product 1
- carbon 8 into product 2, carbon 7 into product 2 but converted into an
oxygen first.
- carbon 5 and 6 into product 4. In other words: you requested that the
input molecule be broken into pieces.
The atom mapping tells you which atoms in the reactants correspond to which
atoms in the products.
I would suggest that you look carefully at your reaction definitions, in
particular the atom mapping numbers, in Marvin and make sure that you think
that what you're asking for makes sense.
-greg
On Wed, Apr 20, 2016 at 6:04 AM, 吴玲 <[email protected]> wrote:
> Hi Greg,
>
> Thanks a lot for previous help! There is another question in RunReactants
> I want to ask for some help.
>
> when I input the pattern as
> “[C:1][C:2](=[O:3])[N+0:4][C:5]=[C:6][C:7]([O-:8])=[O:9].[OH2:10].[OH2:11]>>[C:1][C:2]([O-:10])=[O:3].[O:7]=[C:8]=[O:9].[N+:4].[C:6][C:5]=[O:11]”
> and give the reactants rs1 =
> ["[O-]C(=O)C1=CNC(=O)CC1","CC(=O)NC=C(CC([O-])=O)C([O-])=O","CC(=O)NC=C(C(CO)C([O-])=O)C([O-])=O"]
> ,rs2 = ['O'] , rs3 = ['O'],
> when I check the output product, I find that the first reactants with a
> ring structure divided into four sections instead of three parts
> containing a NH4+,a CO2,and a long chain composed by the remained two
> fragments.In other words , I think that the product should be like this:
>
> what's the matter with this pattern? why this reaction predicted is wrong
> and the other is correct?(output result attached below).
>
> pattern:
>
> 1 [O-]C(=O)C1=CNC(=O)CC1.O.O>>CCC(=O)[O-].O=C=O.[NH4+].CCC=O
>
> 2
> CC(=O)NC=C(CC([O-])=O)C([O-])=O.O.O>>CC(=O)[O-].O=C=O.[NH4+].O=CCCC(=O)[O-]
>
>
> 3
> CC(=O)NC=C(C(CO)C([O-])=O)C([O-])=O.O.O>>CC(=O)[O-].O=C=O.[NH4+].O=CCC(CO)C(=O)[O-]
>
>
> best wishes,
>
> monica
>
>
>
>
>
>
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