Spermine hydrochloride
カタログ番号 B8799920
分子量: 238.80 g/mol
InChIキー: KBDDIZRDKLGWGW-UHFFFAOYSA-N
注意: 研究専用です。人間または獣医用ではありません。
Patent
US06004958
Procedure details
An assay buffer solution was prepared which was 100 mM HEPES pH 8.0, 10 mM ATP, 2 mM MgCl2, 5 mM DTT, 0.5 mM PMSF. A fructosyl-spermine stock solution was prepared which was 2 mM fructosyl-spermine HCl. A spermine control solution was prepared which was 2 mM spermine HCl.
Name
DTT
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three
Name
fructosyl-spermine HCl
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Five
Identifiers
|
REACTION_CXSMILES
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C1N(CCO)CCN(CCS(O)(=O)=O)C1.[Mg+2].[Cl-].[Cl-].C(S)[C@@H](O)[C@H](O)CS.C1C=CC(CS(F)(=O)=O)=CC=1.Cl.[OH:39][CH2:40][C:41]1([NH:50][CH2:51][CH2:52][CH2:53][NH:54][CH2:55][CH2:56][CH2:57][CH2:58][NH:59][CH2:60][CH2:61][CH2:62][NH2:63])[O:47][C@H:46]([CH2:48][OH:49])[C@@H:44]([OH:45])[C@@H:42]1[OH:43].Cl.[NH2:65][CH2:66][CH2:67][CH2:68][NH:69][CH2:70][CH2:71][CH2:72][CH2:73][NH:74][CH2:75][CH2:76][CH2:77][NH2:78]>>[OH:39][CH2:40][C:41]1([NH:50][CH2:51][CH2:52][CH2:53][NH:54][CH2:55][CH2:56][CH2:57][CH2:58][NH:59][CH2:60][CH2:61][CH2:62][NH2:63])[O:47][C@H:46]([CH2:48][OH:49])[C@@H:44]([OH:45])[C@@H:42]1[OH:43].[NH2:78][CH2:77][CH2:76][CH2:75][NH:74][CH2:73][CH2:72][CH2:71][CH2:70][NH:69][CH2:68][CH2:67][CH2:66][NH2:65] |f:1.2.3,6.7,8.9|
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Inputs
Step One
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
C1CN(CCN1CCO)CCS(=O)(=O)O
|
Step Two
|
Name
|
|
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Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
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Smiles
|
[Mg+2].[Cl-].[Cl-]
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Step Three
|
Name
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DTT
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|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
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Smiles
|
C([C@H]([C@@H](CS)O)O)S
|
Step Four
|
Name
|
|
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Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
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Smiles
|
C1=CC=C(C=C1)CS(=O)(=O)F
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Step Five
|
Name
|
fructosyl-spermine HCl
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
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Smiles
|
Cl.OCC1([C@@H](O)[C@H](O)[C@H](O1)CO)NCCCNCCCCNCCCN
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Step Six
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Name
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|
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Quantity
|
0 (± 1) mol
|
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Type
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reactant
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Smiles
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Cl.NCCCNCCCCNCCCN
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Conditions
Other
|
Conditions are dynamic
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1
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Details
|
See reaction.notes.procedure_details.
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Workups
CUSTOM
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Type
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CUSTOM
|
|
Details
|
An assay buffer solution was prepared which
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Outcomes
Product
|
Name
|
|
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Type
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product
|
|
Smiles
|
OCC1([C@@H](O)[C@H](O)[C@H](O1)CO)NCCCNCCCCNCCCN
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Name
|
|
|
Type
|
product
|
|
Smiles
|
NCCCNCCCCNCCCN
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Source
|
Source
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Open Reaction Database (ORD) |
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Description
|
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks. |
