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Details
General
ChiuZ/Chloroform-D1 (CDCl3)
Spectral Data
Additional Data
Download
Molecule
20236671
Chemical name(s)
Cantharidin
Chemical formula
C
10
H
12
O
4
Molecular weight
196.2
Number of double bond equivalents (DBEs)
5.0
Number of all rings, size of smallest set of smallest rings
6, 3
Canonical name(s)
O=C1OC(=O)C2(C)C3OC(CC3)C12C
(SMILES)
C([H])([H])([H])C12C3([H])C([H... (truncated)
(chiral SMILES)
InChI=1S/C10H12O4/c1-9-5-3-4-6... (truncated)
(INChI)
DHZBEENLJMYSHQ-XCVPVQRUSA-N (InChI Key)
InChI=1/C10H12O4/c1-9-5-3-4-6(... (truncated)
(InChI with fixed H layer)
CAS-Number
56-25-7
Additional information
Deposition in PubChem
;
Links from Unichem:
ChEMBL;DrugBank;KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;ChEBI (Chemical Entities of Biological Interest).;ZINC;eMolecules;eMolecules;IBM strategic IP insight platform and the National In... (truncated)
Molecule keywords
13C Spectrum
20241620 Rating: 10
Type
13C
Prediction conditions
Program
CSEARCH
Literature
Additional comments
Prediction via CSEARCH
Additional information
CSEARCH
Spectrum categories
Spectral Data
Additional Data
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Type: 13C Unreported
Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
CSEARCH-Prediction 0
expt-1
ChiuZ
1
D
84.8
83.7
84.8
2
S
55.3
55.0
55.3
3
S
55.3
55.0
55.3
4
D
84.8
83.7
84.8
5
T
23.4
22.6
23.4
6
T
23.4
22.6
23.4
7
S
175.9
178.2
175.9
8
S
175.9
178.2
175.9
9
Q
12.7
15.5
12.7
10
Q
12.7
17.9
12.7
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