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General   sdbs  
Spectral Data   Additional Data   Download  
Molecule
20096803
Chemical name(s)(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid; Shikimic Acid
Chemical formulaC7H10O5
Molecular weight174.151
Number of double bond equivalents (DBEs)3.0
Number of all rings, size of smallest set of smallest rings1, 1
Canonical name(s)
CAS-Number 138-59-0
Additional information ChEBI;
Links from Unichem: ChEMBL;PDBe (Protein Data Bank Europe);KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;ChEBI (Chemical Entities of Biological Interest).;ZINC;eMolecules;IBM strategic IP insight platform and the... (truncated)
Molecule keywords
DOI
13C Spectrum
60006153 Rating: 9 (9: 9: nmrshiftdb2 quality check: accept/reliability: excellent (admin))
Type13C
Measurement conditions
Temperature [K]298
SolventMethanol-D4 (CD3OD)
Field Strength [MHz]125.0
Assignment Method1H, H,H-COSY, H,H-NOESY, H,C-HMQC, H,C-HMBC, DEPTQ, 1H, 13C, 1H, H,H-COSY
Literature
Additional comments
nmrshiftdb2 quality report Download
Additional information
Spectrum categories



Spectral Data   Additional Data   Download  
Type: 13C 100
Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
expt-0
sdbs
expt-1
1 S 172.9 167.87170.3
2 D 140.0 138.59138.6
3 S 132.5 128.34131.3
4 T 33.1 29.8932.0
5 D 69.3 65.4268.4
6 D 73.8 66.7473.1
7 D 68.5 70.3267.4





Spectral Data   Additional Data   Download  
Type: 1H 125.0
Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
expt-0
sdbs
8-H
9-H
10-H
12-H
2-H 6.81 6.584
3-H 4.41 4.22
4-H 3.72 3.56
5-H 4.01 3.847
6-H 2.72, 2.20 2.407






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