CAS No.: 56-25-7 — Cantharidin (斑蝥素)

1. Primary Information

English name:	Cantharidin
CAS No.:	56-25-7
Molecular formula:	C₁₀H₁₂O₄
Molecular weight:	196.20 g/mol
SMILES:	CC12C3CCC(C1(C(=O)OC2=O)C)O3
Structural class:
Other identifiers:	Cantharides Cantharidin Cantharidine

2. Suppliers & Pricing

Supplier

Pack size

Purity

Price (CNY)

Storage conditions

Lead time

Notes

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 28 0 1 0 0 0 0 0999 V2000 0.9284 -0.0027 1.5427 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.0004 0.4531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7676 -2.2591 0.3709 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 2.2596 0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 -0.7679 -0.4284 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0157 0.7682 -0.4270 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0954 -1.0889 0.5918 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0948 1.0868 0.5956 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4959 -0.7651 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 0.7660 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 -1.1253 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 1.1259 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1168 -1.4734 -1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1205 1.4754 -1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 -2.0604 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 2.0566 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 -1.1963 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -1.1250 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 1.1211 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7244 1.2031 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 -2.5590 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 -1.2827 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 -1.1587 -2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0092 1.1603 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 1.2866 -2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1868 2.5608 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(1R,2S,6R,7S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

4.2 InChI

InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-

4.3 InChIKey

DHZBEENLJMYSHQ-XCVPVQRUSA-N

4.4 Canonical SMILES

CC12C3CCC(C1(C(=O)OC2=O)C)O3

4.5 Isomeric SMILES

C[C@@]12[C@H]3CC[C@@H]([C@@]1(C(=O)OC2=O)C)O3

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 16 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.40787 -1.78909 0 0
M  V30 2 C -1.40787 -0.824896 0 0
M  V30 3 C -0.469478 -0.824896 0 0
M  V30 4 C 0.234171 -0.418644 0 0
M  V30 5 C 0.234171 0.39386 0 0
M  V30 6 C -0.469478 0.800112 0 0
M  V30 7 C -1.40787 0.800112 0 0
M  V30 8 C -2.34655 0.800112 0 0
M  V30 9 O -2.83122 1.63363 0 0
M  V30 10 O -2.81602 -0.0247835 0 0
M  V30 11 C -2.34655 -0.824896 0 0
M  V30 12 O -2.8257 -1.6616 0 0
M  V30 13 C -1.40787 1.7643 0 0
M  V30 14 O 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 11
M  V30 4 1 2 3
M  V30 5 1 3 14
M  V30 6 1 3 4
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 14
M  V30 11 1 7 8
M  V30 12 1 7 13
M  V30 13 2 8 9
M  V30 14 1 8 10
M  V30 15 1 10 11
M  V30 16 2 11 12
M  V30 END BOND
M  V30 END CTAB
M  END

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)