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This molecule without stereoconfiguration: This molecule with other stereoconfigurations:
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Molecule | 20096803 |
Chemical name(s) | (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid; Shikimic Acid
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Chemical formula | C7H10O5 |
Molecular weight | 174.151 |
Number of double bond equivalents (DBEs) | 3.0 |
Number of all rings, size of smallest set of smallest rings | 1, 1 |
Canonical name(s) |
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CAS-Number |
138-59-0
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Additional information |
wikidata;
ChEBI;
Links from Unichem: KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;ChEMBL;ChEBI (Chemical Entities of Biological Interest).;PDBe (Protein Data Bank Europe);eMolecules;PubChem Compounds;Probes And Drugs;PubChem ('T... (truncated)
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Molecule keywords | |
DOI | |
13C Spectrum | 60006569
Rating: 10 (10: nmrshiftdb2 quality check: 10 (accept)/reliability: excellent (admin)) |
Type | 13C |
Measurement conditions
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Temperature [K] | 298 |
Solvent | Methanol-D4 (CD3OD) |
Field Strength [MHz] | 37.5 |
Assignment Method | 1H, H,H-COSY, H,H-NOESY, H,C-HMQC, H,C-HMBC, DEPTQ, 1H, 13C, 1H, H,H-COSY |
Literature |
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Additional comments | |
nmrshiftdb2 quality report |
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Additional information |
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Spectrum categories | |
Type: 13C 125.0
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Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0 sdbs | expt-1
| expt-2
| Prediction 3 acd_lotusv7 | Prediction 4 hose_lotusv7 |
1
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S |
131.3 |
| 128.34 | 132.5 | 131.3 | 129.6 | 132.5 |
2
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D |
138.6 |
| 138.59 | 140.0 | 138.6 | 137.0 | 140.0 |
3
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D |
67.4 |
| 70.32 | 68.5 | 67.4 | 66.3 | 68.5 |
4
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D |
73.1 |
| 66.74 | 73.8 | 73.1 | 70.9 | 73.8 |
5
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D |
68.4 |
| 65.42 | 69.3 | 68.4 | 65.6 | 69.3 |
6
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T |
32.0 |
| 29.89 | 33.1 | 32.0 | 30.2 | 33.1 |
7
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S |
170.3 |
| 167.87 | 172.9 | 170.3 | 169.9 | 172.9 |
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Type: 13C 100
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Atom |
Mult.(coupling const.) |
Meas. Shift |
| expt-0 sdbs | expt-1
| expt-2
| Prediction 3 acd_lotusv7 | Prediction 4 hose_lotusv7 |
1
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S |
172.9 |
| 167.87 | 170.3 | 170.3 | 169.9 | 172.9 |
2
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D |
140.0 |
| 138.59 | 138.6 | 138.6 | 137.0 | 140.0 |
3
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S |
132.5 |
| 128.34 | 131.3 | 131.3 | 129.6 | 132.5 |
4
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T |
33.1 |
| 29.89 | 32.0 | 32.0 | 30.2 | 33.1 |
5
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D |
69.3 |
| 65.42 | 68.4 | 68.4 | 65.6 | 69.3 |
6
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D |
73.8 |
| 66.74 | 73.1 | 73.1 | 70.9 | 73.8 |
7
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D |
68.5 |
| 70.32 | 67.4 | 67.4 | 66.3 | 68.5 |
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Type: 13C
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Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 sdbs | expt-1
| expt-2
| expt-3
| Prediction 4 hose_lotusv7 |
1
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S |
169.9 |
| 167.87 | 172.9 | 170.3 | 170.3 | 172.9 |
2
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D |
137.0 |
| 138.59 | 140.0 | 138.6 | 138.6 | 140.0 |
3
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S |
129.6 |
| 128.34 | 132.5 | 131.3 | 131.3 | 132.5 |
4
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T |
30.2 |
| 29.89 | 33.1 | 32.0 | 32.0 | 33.1 |
5
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D |
65.6 |
| 65.42 | 69.3 | 68.4 | 68.4 | 69.3 |
6
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D |
70.9 |
| 66.74 | 73.8 | 73.1 | 73.1 | 73.8 |
7
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D |
66.3 |
| 70.32 | 68.5 | 67.4 | 67.4 | 68.5 |
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Type: 13C
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Atom |
Mult.(coupling const.) |
Prediction Shift |
| expt-0 sdbs | expt-1
| expt-2
| expt-3
| Prediction 4 acd_lotusv7 |
1
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S |
172.9 |
| 167.87 | 172.9 | 170.3 | 170.3 | 169.9 |
2
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D |
140.0 |
| 138.59 | 140.0 | 138.6 | 138.6 | 137.0 |
3
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S |
132.5 |
| 128.34 | 132.5 | 131.3 | 131.3 | 129.6 |
4
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T |
33.1 |
| 29.89 | 33.1 | 32.0 | 32.0 | 30.2 |
5
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D |
69.3 |
| 65.42 | 69.3 | 68.4 | 68.4 | 65.6 |
6
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D |
73.8 |
| 66.74 | 73.8 | 73.1 | 73.1 | 70.9 |
7
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D |
68.5 |
| 70.32 | 68.5 | 67.4 | 67.4 | 66.3 |
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