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This molecule without stereoconfiguration: This molecule with other stereoconfigurations:
Molecule | 40265337 |
Chemical name(s) | (3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid; Shikimic acid
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Chemical formula | C7H10O5 |
Molecular weight | 174.152 |
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;
Links from Unichem: PubChem ('Thomson Pharma' subset);SureChEMBL;ZINC;Nikkaji;Mcule;PubChem Compounds
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Molecule keywords | |
DOI | |
13C Spectrum | 60026549
Rating: 10 |
Type | 13C |
Prediction conditions
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Program | ACD/Labs C+H NMR Predictors and DB, 2020.1.0 |
Literature |
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Additional comments | ID: 6412; SMILES_ID: Q105136690_30803; multplicities generated from proton count |
Additional information |
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Spectrum categories | acd_lotusv7 |
Type: 13C Double click to get resizeable window!
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Atom |
Mult.(coupling const.) |
Prediction Shift |
| Prediction 0 acd_lotusv7 |
1
|
S |
172.9 |
| 169.9 |
2
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D |
140.0 |
| 137.0 |
3
|
S |
132.5 |
| 129.6 |
4
|
D |
73.8 |
| 70.9 |
5
|
D |
69.3 |
| 65.6 |
6
|
D |
68.5 |
| 66.3 |
7
|
T |
33.1 |
| 30.2 |
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