Text_based Search
Input:
Search:
Name/CAS/Kegg/CQ_ID/Exp_NMR
Pubchem_CID
ChemIDplus_ID
CHEBI_ID
PDB_Component_ID
Ambiguous (Only for "name" search)
Batch Mode (Text)
From File:
Name Index:
Separator:
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Semicolon
Colon
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Structure_based Search
Input:
As
SMILES
InChI
FORMULA
M.W.
From File:
Supported File Formats
Exact
Substructure
Similarity
%
Stereochemistry Match
Ignore Charge
Criterion_2
AND
OR
NOT
Input:
As
SMILES
InChI
FORMULA
M.W.
From File:
Exact
Substructure
Similarity
%
Stereochemistry Match
Ignore Charge
Criterion_3
AND
OR
NOT
Input:
As
SMILES
InChI
FORMULA
M.W.
From File:
Exact
Substructure
Similarity
%
Stereochemistry Match
Ignore Charge
Criterion_4
AND
OR
NOT
Input:
As
SMILES
InChI
FORMULA
M.W.
From File:
Exact
Substructure
Similarity
%
Stereochemistry Match
Ignore Charge
Criterion_5
AND
OR
NOT
Input:
As
SMILES
InChI
FORMULA
M.W.
From File:
Exact
Substructure
Similarity
%
Stereochemistry Match
Ignore Charge
Criterion_6
AND
OR
NOT
Input:
As
SMILES
InChI
FORMULA
M.W.
From File:
Exact
Substructure
Similarity
%
Stereochemistry Match
Ignore Charge
Show
Results
NMR_based Search
# Input can be any combination of # chemical shift, C-multiplicity # and connectivity. e.g, # C=63.288, 72.348; H=3.399, 3.791 ==> Chemical shifts can be input in groups, using ',' as intra-group separator and ';' as inter-group separator if input in the same line. # C3=74.152, 72.348; C2=63.288 ==> Carbon multiplicity can be added(C=any; C0=CH4; C1=CH3; C2=CH2; C3=CH1; C4=CH0) # (C3=74.187, H=3.524) ==> Using '()' to add C-H Connectivity, an [1H,13C]-HSQC peak can be input like this. # [(C3=75.462, H=3.705)]:[(C3=94.802, H=5.22)] ==> Using '[()]:[()#()]' to add both C-C and C-H connectivity. # C=999; H=999 ==> '999' indicates an unknown chemical shift.
Or From File:
Data Set:
Experimental_Data
Empirical Calculation
Quantum DFT Calculations
Sample Condition:
ANY
D2O pD7.4 (273)
D2O pD3.0 (1)
D2O pD10.5 (7)
D2O pD12.0 (1)
D-Chloroform (2)
Include labile_H
Threshold:
%
H_tol:
ppm
C_tol:
ppm
N_tol:
ppm
P_tol:
ppm
Mixture Analysis
Input chemical shift list:
Format: Shift intensity(optional) #for 1D Shift1 shift2 intensity(optional) #for 2D
Or From File:
Supported File Formats:
Bruker,Varian,NMRPipe...
Spectral_Type:
1D-1H
1D-13C
2D-[1H,13C]-HSQC/HMQC
2D-[1H,13C]-HMBC
2D-[1H,1H]-TOCSY
2D-[1H,13C]-HSQC-TOCSY
NMR Field Strength:
(MHz)
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Results
MASS_based Search
Input Mass:
Note
Tol(ppm):
DATA_SET:
Average_MW
C12N14
C13N14
C12N15
C13N15
Actual/Neutral
[M+H]+
[M-H]-
[M+Na]+
[M+K]+
[M+NH4]+
Mixture Analysis
Input Mass Data:
Format: m/z m/z intensity #for MS/MS retention_time m/z intensity #for LC-MS
Or From File:
Supported File Formats:
flat text,JCAMP-DX...
Spectral_Type:
LC-MS
MS/MS
m/z of Parent Ion:
*9999 = unlimited
Ionization Energy:
ANY
10 eV
25 eV
70 eV
Ionization Mode:
ANY
Negative
Positive
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Miscellanea
By Local MMC Order status:
ANY
Received at MMC
On Order
Not Ordered
Choose Category:
Whole database
Arabidopsis
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or Input Species:
See species List
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None
NMR_data
KEGG_ID
Pubchem_SID
CAS
ChemIDplus_ID
Organism
PDB Component
Location
Drug_Compound
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