Analyzing status for more than 1 hr

[command...@gmail.com]

Hi all,

My job is stuck at analyzing for more than 1 hr now, is this normal or I made a mistake in my input?

1H,13C
5.40,76.6
1.87,27.0
1.48,40.5
-,32.6
1.91,65.6
4.38,74.6
-,175.2
-,57.6
2.11,58.0
-,47.8
3.88,67.8
2.31,41.5
2.43,34.3
2.69,32.6
-,174.8
2.91,52.5
3.82,73.0
1.21,33.6
1.11,21.4
4.90,69.0
3.60,51.8
3.17,59.1
2.18,170.7
-,22.1
7.18,-
6.3,-

Thank you for your time.

[Hyunwoo Kim]

Hi! @commanderquash

Please remove datapoints like (-,32.6) or replace ‘–‘ to blank

I recommend you to input CH spin systems only.

Result link is below;

https://smart.ucsd.edu/resultclassic?task=11cb8077-49ac-4a9d-ae69-bba1cef57e02

 

Best,

Hyunwoo

 

 

Hyunwoo Kim, Ph.D.

Postdoctoral scholar

Center for Marine Biotechnology and Biomedicine

Scripps Institution of Oceanography

8615 Charles F. Kennel Way, Sverdrup Hall Rm. 3244

La Jolla, CA 9203

 

보낸 사람: command...@gmail.com
보낸 날짜: 2020년 2월 29일 토요일 오전 2:33
받는 사람: SMARTNMR
제목: Analyzing status for more than 1 hr

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[Hyunwoo Kim]

I also tested your data with SMART 3.0 (beta) because your NMR data seems to have uncommon shifts like;

1.91,65.6

2.18,170.7

And SMART 3.0 didn’t recommend any natural product derived compounds which are composed of C, H, O, N, S, F, Cl, Br, I, P atoms

If you have the structure information and okay, could you provide us the structure information of your data?

It would be helpful for us to develope our service!

 

Thanks!

Hyunwoo

 

Hyunwoo Kim, Ph.D.

Postdoctoral scholar

Center for Marine Biotechnology and Biomedicine

Scripps Institution of Oceanography

8615 Charles F. Kennel Way, Sverdrup Hall Rm. 3244

La Jolla, CA 9203

 

보낸 사람: Hyunwoo Kim
보낸 날짜: 2020년 2월 29일 토요일 오전 3:05
받는 사람: command...@gmail.com; SMARTNMR
제목: RE: Analyzing status for more than 1 hr

[command...@gmail.com]

Thank you for your response. What happen to Quaternary carbons if we enter only the protonated carbons? Will the system still come up with similar analogs?

[command...@gmail.com]

@hwkim,

1.91, 65.6 is CH, while 2.18, 170.7 was actually a mistake. Here is the correct assignment with Quaternary carbons:

1H,13C
5.40,76.6
1.76,27.0
1.87,27.0
1.34,40.5
1.48,40.5
32.6
1.91,65.6
4.38,74.6
175.2
57.6
2.11,58.0
47.8
3.88,67.8
1.60,41.5
2.31,41.5
2.43,34.3
1.68,32.6
2.69,32.6
174.8
2.91,52.5
3.62,73.0

3.82,73.0
1.21,33.6
1.11,21.4
4.90,69.0
3.60,51.8
3.17,59.1
2.18

170.7
22.1
7.18
6.3

I have also included the diastereotopic protons. Thank you all for your time.

[command...@gmail.com]

The compound is actually a ent-kaurane diterpenoid. I got a close match this time around but not very close.

[beowu...@gmail.com]

Hi Thanks for using SMART. We currently only accepting HSQC data for test. So that means the quaternary carbons are supposed to be removed before submitting the test to SMART.

Chen

[beowu...@gmail.com]

Here is the result tested with the data you provided below. Please let us know any questions or concerns.

https://smart.ucsd.edu/resultclassic?task=7118632a-a585-4416-8184-b5ba8bf8be90

Chen