{ "id": 95204, "title": "What Does 1HCJ mean ", "url": "/competitions/champs-scalar-coupling/discussion/95204", "author_name": "", "post_date": "2019-06-10T18:02:47.820930200Z", "votes": 9, "comment_count": 14, "views": 0, "content": "

Let Say dsgdb9nsd_000001 as example, which look like CH4 . What Does 1JHC mean..\nDoes it mean 1 Single Bond H C ?\n2JHH .. comes next .. does 2 here Denotes some carnality of the Bond ?\nCould some one please provide some insights about 2JHH kind of notation

", "messages": [ { "id": "549496", "postDate": "06/10/2019 18:02:47", "content": "

Let Say dsgdb9nsd_000001 as example, which look like CH4 . What Does 1JHC mean..\nDoes it mean 1 Single Bond H C ?\n2JHH .. comes next .. does 2 here Denotes some carnality of the Bond ?\nCould some one please provide some insights about 2JHH kind of notation

", "rawMarkdown": "Let Say dsgdb9nsd_000001 as example, which look like CH4 . What Does 1JHC mean..\nDoes it mean 1 Single Bond H C ?\n2JHH .. comes next .. does 2 here Denotes some carnality of the Bond ?\nCould some one please provide some insights about 2JHH kind of notation", "votes": null }, { "id": "549508", "postDate": "06/10/2019 18:20:12", "content": "

1 denotes that the bond between the H and the C atom is direct - that is they are attached directly.

\n\n

2 denotes that the bond between the H and the other H passes thru another atom - in this case connected thru the C.

\n\n

3 - there would be two atoms between.

\n\n

more than 3 - a LARGE coupling - pretty small values so normally ignored. There are some occasions when large coupling might have a significant value.

", "rawMarkdown": "1 denotes that the bond between the H and the C atom is direct - that is they are attached directly.\n\n2 denotes that the bond between the H and the other H passes thru another atom - in this case connected thru the C.\n\n3 - there would be two atoms between.\n\nmore than 3 - a LARGE coupling - pretty small values so normally ignored. There are some occasions when large coupling might have a significant value.", "votes": null }, { "id": "549623", "postDate": "06/10/2019 21:50:36", "content": "

Thanks!

\n\n

And while we're here: the J just stands for J-coupling, which is another term for \"scalar coupling\", AFAIK. https://en.m.wikipedia.org/wiki/J-coupling

", "rawMarkdown": "Thanks! \n\nAnd while we're here: the J just stands for J-coupling, which is another term for \"scalar coupling\", AFAIK. https://en.m.wikipedia.org/wiki/J-coupling", "votes": null }, { "id": "549743", "postDate": "06/11/2019 01:56:04", "content": "

Thanks @pcjimmmy ..\n If in case there is a C=C double bond, or C=O double Bond.. still the notation 2J would mean .. 2 atoms away regardless of the type of bond inbetween ?

", "rawMarkdown": "Thanks @pcjimmmy ..\n If in case there is a C=C double bond, or C=O double Bond.. still the notation 2J would mean .. 2 atoms away regardless of the type of bond inbetween ?", "votes": null }, { "id": "549791", "postDate": "06/11/2019 03:21:14", "content": "

Still doing some reading on double bonds - my mineral engineering degree included a ton of chemistry but NMR was not invented 50+ years ago when I got my degree. Since CC or CO not one of the 8 types we are attempting to predict there must be something that complicates those bonds. I believe an HCCH bond would be a 3, so three bonds between the HH would make it our 3HH type. The dihedral angle from my current readings is important for 3J types.

\n\n

The link that Marco supplied is a good starting point to read.

", "rawMarkdown": "Still doing some reading on double bonds - my mineral engineering degree included a ton of chemistry but NMR was not invented 50+ years ago when I got my degree. Since CC or CO not one of the 8 types we are attempting to predict there must be something that complicates those bonds. I believe an HCCH bond would be a 3, so three bonds between the HH would make it our 3HH type. The dihedral angle from my current readings is important for 3J types.\n\nThe link that Marco supplied is a good starting point to read.", "votes": null }, { "id": "549907", "postDate": "06/11/2019 06:07:56", "content": "

There are some answers here too: https://www.kaggle.com/c/champs-scalar-coupling/discussion/94014#latest-546360

", "rawMarkdown": "There are some answers here too: https://www.kaggle.com/c/champs-scalar-coupling/discussion/94014#latest-546360", "votes": null }, { "id": "549960", "postDate": "06/11/2019 07:13:16", "content": "

Also, when talking about carbon in the context of NMR, it is primarily Carbon-13 that is being detected. Carbon-12 has a spin of zero so is \"invisible\" to NMR

", "rawMarkdown": "Also, when talking about carbon in the context of NMR, it is primarily Carbon-13 that is being detected. Carbon-12 has a spin of zero so is \"invisible\" to NMR", "votes": null }, { "id": "550263", "postDate": "06/11/2019 12:55:38", "content": "

Yes, its easier to think of the 2 as being 2 'atoms away' rather than bonds in this case. double or triple bonds still only count as 1 for the purpose of this notation.

", "rawMarkdown": "Yes, its easier to think of the 2 as being 2 'atoms away' rather than bonds in this case. double or triple bonds still only count as 1 for the purpose of this notation.", "votes": null }, { "id": "550285", "postDate": "06/11/2019 13:18:39", "content": "

Yeah, but n bonds away means it's n-1 atoms away. Easier to think about the bonds imho.

", "rawMarkdown": "Yeah, but n bonds away means it's n-1 atoms away. Easier to think about the bonds imho.", "votes": null }, { "id": "550294", "postDate": "06/11/2019 13:22:37", "content": "

Sure, once you know all types of bond are equal in the notation, then it makes more sense to treat it as bonds.

", "rawMarkdown": "Sure, once you know all types of bond are equal in the notation, then it makes more sense to treat it as bonds.", "votes": null }, { "id": "551174", "postDate": "06/12/2019 12:28:45", "content": "

\n\n

This is the basic idea, the number denotes the number of bonds being coupled through, the J indicates what type of coupling is happening (there are other types of coupling, but in this dataset we're only concerned with J coupling as it is the one most commonly used in H-NMR to characterise new molecules).

\n\n

The last two letters indicate which atoms are coupling together, so 2JHC would be a hydrogen coupling with a carbon that is separated by 2 bonds, in this data set we are only looking at hydrogen coupling so the 2nd last letter will always be a H - checkout the wiki page on NMR spectroscopy if this sort of thing interests you.

\n\n

https://en.wikipedia.org/wiki/Nuclear_magnetic_resonance_spectroscopy

", "rawMarkdown": "\n\nThis is the basic idea, the number denotes the number of bonds being coupled through, the J indicates what type of coupling is happening (there are other types of coupling, but in this dataset we're only concerned with J coupling as it is the one most commonly used in H-NMR to characterise new molecules).\n\nThe last two letters indicate which atoms are coupling together, so 2JHC would be a hydrogen coupling with a carbon that is separated by 2 bonds, in this data set we are only looking at hydrogen coupling so the 2nd last letter will always be a H - checkout the wiki page on NMR spectroscopy if this sort of thing interests you.\n\nhttps://en.wikipedia.org/wiki/Nuclear_magnetic_resonance_spectroscopy", "votes": null }, { "id": "551430", "postDate": "06/12/2019 17:41:12", "content": "

What a clear diagram, thanks!

", "rawMarkdown": "What a clear diagram, thanks!", "votes": null }, { "id": "552356", "postDate": "06/13/2019 19:43:42", "content": "

Thanks a Lot !! In Your Example, we have CH3-CH2-NH2 .. What would be the notation for Coupling from H attached to Carbon 1 and H attached to Carbon 2 .. H->C->C->H .. 3JHH ? and similarly H->C->C->N->H .. 4JHH ? .. if so .. Let say the Carbon at second position branches out to two chains ..? How would the notation be ?

", "rawMarkdown": "Thanks a Lot !! In Your Example, we have CH3-CH2-NH2 .. What would be the notation for Coupling from H attached to Carbon 1 and H attached to Carbon 2 .. H->C->C->H .. 3JHH ? and similarly H->C->C->N->H .. 4JHH ? .. if so .. Let say the Carbon at second position branches out to two chains ..? How would the notation be ?", "votes": null }, { "id": "552481", "postDate": "06/14/2019 03:23:49", "content": "

You're correct in both examples, however typically 4J coupling is very small, also I'm not sure what you mean by branching? When talking about coupling pairs you're typically only concerned with the shortest bond path between them.

", "rawMarkdown": "You're correct in both examples, however typically 4J coupling is very small, also I'm not sure what you mean by branching? When talking about coupling pairs you're typically only concerned with the shortest bond path between them.", "votes": null }, { "id": "554649", "postDate": "06/17/2019 20:26:49", "content": "

Thanks.. well do we have some branched chain and cyclic molecule like Benzeen

", "rawMarkdown": "Thanks.. well do we have some branched chain and cyclic molecule like Benzeen", "votes": null } ], "comments": [ { "id": 549508, "author_name": "pcjimmmy", "author_url": "", "post_date": "06/10/2019 18:20:12", "content": "

1 denotes that the bond between the H and the C atom is direct - that is they are attached directly.

\n\n

2 denotes that the bond between the H and the other H passes thru another atom - in this case connected thru the C.

\n\n

3 - there would be two atoms between.

\n\n

more than 3 - a LARGE coupling - pretty small values so normally ignored. There are some occasions when large coupling might have a significant value.

", "votes": null, "replies": [ { "id": 549623, "author_name": "marcogorelli", "author_url": "", "post_date": "06/10/2019 21:50:36", "content": "

Thanks!

\n\n

And while we're here: the J just stands for J-coupling, which is another term for \"scalar coupling\", AFAIK. https://en.m.wikipedia.org/wiki/J-coupling

", "votes": null, "replies": [] }, { "id": 549960, "author_name": "anjum48", "author_url": "", "post_date": "06/11/2019 07:13:16", "content": "

Also, when talking about carbon in the context of NMR, it is primarily Carbon-13 that is being detected. Carbon-12 has a spin of zero so is \"invisible\" to NMR

", "votes": null, "replies": [] } ] }, { "id": 549743, "author_name": "geleshgomathil", "author_url": "", "post_date": "06/11/2019 01:56:04", "content": "

Thanks @pcjimmmy ..\n If in case there is a C=C double bond, or C=O double Bond.. still the notation 2J would mean .. 2 atoms away regardless of the type of bond inbetween ?

", "votes": null, "replies": [ { "id": 549791, "author_name": "pcjimmmy", "author_url": "", "post_date": "06/11/2019 03:21:14", "content": "

Still doing some reading on double bonds - my mineral engineering degree included a ton of chemistry but NMR was not invented 50+ years ago when I got my degree. Since CC or CO not one of the 8 types we are attempting to predict there must be something that complicates those bonds. I believe an HCCH bond would be a 3, so three bonds between the HH would make it our 3HH type. The dihedral angle from my current readings is important for 3J types.

\n\n

The link that Marco supplied is a good starting point to read.

", "votes": null, "replies": [] }, { "id": 550263, "author_name": "willgerrard", "author_url": "", "post_date": "06/11/2019 12:55:38", "content": "

Yes, its easier to think of the 2 as being 2 'atoms away' rather than bonds in this case. double or triple bonds still only count as 1 for the purpose of this notation.

", "votes": null, "replies": [] }, { "id": 550285, "author_name": "matthewmasters", "author_url": "", "post_date": "06/11/2019 13:18:39", "content": "

Yeah, but n bonds away means it's n-1 atoms away. Easier to think about the bonds imho.

", "votes": null, "replies": [] }, { "id": 550294, "author_name": "willgerrard", "author_url": "", "post_date": "06/11/2019 13:22:37", "content": "

Sure, once you know all types of bond are equal in the notation, then it makes more sense to treat it as bonds.

", "votes": null, "replies": [] } ] }, { "id": 549907, "author_name": "anjum48", "author_url": "", "post_date": "06/11/2019 06:07:56", "content": "

There are some answers here too: https://www.kaggle.com/c/champs-scalar-coupling/discussion/94014#latest-546360

", "votes": null, "replies": [] }, { "id": 551174, "author_name": "geoman3", "author_url": "", "post_date": "06/12/2019 12:28:45", "content": "

\n\n

This is the basic idea, the number denotes the number of bonds being coupled through, the J indicates what type of coupling is happening (there are other types of coupling, but in this dataset we're only concerned with J coupling as it is the one most commonly used in H-NMR to characterise new molecules).

\n\n

The last two letters indicate which atoms are coupling together, so 2JHC would be a hydrogen coupling with a carbon that is separated by 2 bonds, in this data set we are only looking at hydrogen coupling so the 2nd last letter will always be a H - checkout the wiki page on NMR spectroscopy if this sort of thing interests you.

\n\n

https://en.wikipedia.org/wiki/Nuclear_magnetic_resonance_spectroscopy

", "votes": null, "replies": [ { "id": 551430, "author_name": "marcogorelli", "author_url": "", "post_date": "06/12/2019 17:41:12", "content": "

What a clear diagram, thanks!

", "votes": null, "replies": [] }, { "id": 552356, "author_name": "geleshgomathil", "author_url": "", "post_date": "06/13/2019 19:43:42", "content": "

Thanks a Lot !! In Your Example, we have CH3-CH2-NH2 .. What would be the notation for Coupling from H attached to Carbon 1 and H attached to Carbon 2 .. H->C->C->H .. 3JHH ? and similarly H->C->C->N->H .. 4JHH ? .. if so .. Let say the Carbon at second position branches out to two chains ..? How would the notation be ?

", "votes": null, "replies": [] }, { "id": 552481, "author_name": "geoman3", "author_url": "", "post_date": "06/14/2019 03:23:49", "content": "

You're correct in both examples, however typically 4J coupling is very small, also I'm not sure what you mean by branching? When talking about coupling pairs you're typically only concerned with the shortest bond path between them.

", "votes": null, "replies": [] }, { "id": 554649, "author_name": "geleshgomathil", "author_url": "", "post_date": "06/17/2019 20:26:49", "content": "

Thanks.. well do we have some branched chain and cyclic molecule like Benzeen

", "votes": null, "replies": [] } ] } ], "raw_markdown_by_id": { "549496": "Let Say dsgdb9nsd_000001 as example, which look like CH4 . What Does 1JHC mean..\nDoes it mean 1 Single Bond H C ?\n2JHH .. comes next .. does 2 here Denotes some carnality of the Bond ?\nCould some one please provide some insights about 2JHH kind of notation", "549508": "1 denotes that the bond between the H and the C atom is direct - that is they are attached directly.\n\n2 denotes that the bond between the H and the other H passes thru another atom - in this case connected thru the C.\n\n3 - there would be two atoms between.\n\nmore than 3 - a LARGE coupling - pretty small values so normally ignored. There are some occasions when large coupling might have a significant value.", "549623": "Thanks! \n\nAnd while we're here: the J just stands for J-coupling, which is another term for \"scalar coupling\", AFAIK. https://en.m.wikipedia.org/wiki/J-coupling", "549743": "Thanks @pcjimmmy ..\n If in case there is a C=C double bond, or C=O double Bond.. still the notation 2J would mean .. 2 atoms away regardless of the type of bond inbetween ?", "549791": "Still doing some reading on double bonds - my mineral engineering degree included a ton of chemistry but NMR was not invented 50+ years ago when I got my degree. Since CC or CO not one of the 8 types we are attempting to predict there must be something that complicates those bonds. I believe an HCCH bond would be a 3, so three bonds between the HH would make it our 3HH type. The dihedral angle from my current readings is important for 3J types.\n\nThe link that Marco supplied is a good starting point to read.", "549907": "There are some answers here too: https://www.kaggle.com/c/champs-scalar-coupling/discussion/94014#latest-546360", "549960": "Also, when talking about carbon in the context of NMR, it is primarily Carbon-13 that is being detected. Carbon-12 has a spin of zero so is \"invisible\" to NMR", "550263": "Yes, its easier to think of the 2 as being 2 'atoms away' rather than bonds in this case. double or triple bonds still only count as 1 for the purpose of this notation.", "550285": "Yeah, but n bonds away means it's n-1 atoms away. Easier to think about the bonds imho.", "550294": "Sure, once you know all types of bond are equal in the notation, then it makes more sense to treat it as bonds.", "551174": "\n\nThis is the basic idea, the number denotes the number of bonds being coupled through, the J indicates what type of coupling is happening (there are other types of coupling, but in this dataset we're only concerned with J coupling as it is the one most commonly used in H-NMR to characterise new molecules).\n\nThe last two letters indicate which atoms are coupling together, so 2JHC would be a hydrogen coupling with a carbon that is separated by 2 bonds, in this data set we are only looking at hydrogen coupling so the 2nd last letter will always be a H - checkout the wiki page on NMR spectroscopy if this sort of thing interests you.\n\nhttps://en.wikipedia.org/wiki/Nuclear_magnetic_resonance_spectroscopy", "551430": "What a clear diagram, thanks!", "552356": "Thanks a Lot !! In Your Example, we have CH3-CH2-NH2 .. What would be the notation for Coupling from H attached to Carbon 1 and H attached to Carbon 2 .. H->C->C->H .. 3JHH ? and similarly H->C->C->N->H .. 4JHH ? .. if so .. Let say the Carbon at second position branches out to two chains ..? How would the notation be ?", "552481": "You're correct in both examples, however typically 4J coupling is very small, also I'm not sure what you mean by branching? When talking about coupling pairs you're typically only concerned with the shortest bond path between them.", "554649": "Thanks.. well do we have some branched chain and cyclic molecule like Benzeen" }, "source": "meta" }