Drawing regio-isomers

Hi all,

 

I have a question for Marvin Sketch AND MarvinJS (post done only here).

I want to draw a mix of 2 regio-isomers (50/50). A first solution is to use the "Variable position bond" in Marvin Sketch. But:

- I cannot use the "Ctrl+I" option in Marvin Sketch

- This "variable bond" is not conserved in the mol/sdf format and that a big problem for me.

 

Thus I thought I have to use brackets. For this I found 2 solutions:

1- put brackets on each molecules with "0.5" to try to say 50% of the first one / 50% of the other.

2- put brackets "Ordered mixture" or "unordered mixture" on the mix of both regio-isomers (see image)

Here :

- I do not know which type of brackets to use for the first solution (showing 50/50 proportion)

- I cannot use the "Ctrl+I" option (and it is the same with any molecule with brackets)

When I am using the "Ordered mixture" or the other type of brackets:

- When I am computing the Elemental analysis I obtain the  MW of the total of both molecules, whereas if I asked for the mixture I am waiting the MW of one.

- Even with the format mrv, I cannot copy/paste to MarvinJS

 

Any help? Which representation is the standard in this case?

Thanks in advance, Lionel

Hello Lionel,

MJS does not support brackets for mixtures, so I guess the only option for you here is to use the position variation bond. And the Analysis Box works there too, except of course the name part. What is the version you are using? Thanks!

Best regards,

Hi Kniesz,

I understand for the use of variable position bond, even if it could be interesting to use the mix brackets in MarvinJS.

 

For the analysis box in fact:

- if nothing is selected it works!

- if I select the mixture it doesn't work! Whereas is I select only one of the component it works!

 

Lionel

Precisely, and we think this is the right way of doing this. The brackets are not to be included in the calculation when selected.

So, without MJS in the picture I would suggest using the mixtures and selecting the individual compounds. In case MJS is to be used as well, since it is not supporting mixture brackets please use the position variation bond. 

Thanks for your feedback, Lionel