CAS No.: 16281-39-3 — - (1H-2-苯并吡喃-7-羧基LIC酸, 5-氯-3,4-二氢-8-羟基-3-甲基-1-氧代-)

1. Primary Information

English name:	-
CAS No.:	16281-39-3
Molecular formula:	-
Molecular weight:	- g/mol
SMILES:	-
Structural class:
Other identifiers:	5-chloro-8-hydroxy-3,4-dihydro-3-methylisocoumarin-7-carboxylic acid 5-chloro-8-hydroxy-3,4-dihydro-3-methylisocoumarin-7-carboxylic acid, (R)-isomer ochratoxin alpha

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	-	14320	2-8°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 27 0 1 0 0 0 0 0999 V2000 0.2307 3.5204 0.3197 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 -1.1764 -0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 -2.1445 -0.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1675 -2.7423 0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0098 0.8087 -0.7133 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8133 -1.2046 0.3234 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 1.1858 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0717 0.1497 -0.5190 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8329 0.8424 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4497 -0.5020 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5722 0.3583 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 1.8392 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 -1.5733 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 -0.8452 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8742 0.1570 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 1.4964 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2914 -0.1695 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5192 2.1764 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5629 1.1644 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 0.1806 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8808 0.2659 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -0.4097 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8758 1.3418 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2481 2.2841 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5533 -2.7280 -0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9626 0.5817 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 25 1 0 0 0 0 4 13 2 0 0 0 0 5 17 1 0 0 0 0 5 26 1 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid

4.2 InChI

InChI=1S/C11H9ClO5/c1-4-2-5-7(12)3-6(10(14)15)9(13)8(5)11(16)17-4/h3-4,13H,2H2,1H3,(H,14,15)

4.3 InChIKey

OSFWJKYWJMZKSM-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)O)Cl

4.5 Isomeric SMILES

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

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5.2 ¹H nuclear magnetic resonance (¹H NMR)

Coming soon

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)