CAS No.: 582-46-7 — Terrein (土曲霉酮)

1. Primary Information

English name:	Terrein
CAS No.:	582-46-7
Molecular formula:	C₈H₁₀O₃
Molecular weight:	154.16 g/mol
SMILES:	CC=CC1=CC(=O)C(C1O)O
Structural class:
Other identifiers:	terrein

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥98%	3840	Buy now	−20℃	in stock	-
Kehua Intelligence	2.5mg	HPLC≥98%	2251	Buy now	−20℃	in stock	-
Kehua Intelligence	25mg	HPLC≥98%	17561	Buy now	−20℃	in stock	-
Kehua Intelligence	1mg	HPLC≥98%	730	Buy now	2-8℃	in stock	-
Kehua Intelligence	4mg	HPLC≥98%	2200	Buy now	2-8℃	in stock	-
Kehua Intelligence	10mg	HPLC≥98%	3800	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(4S,5R)-4,5-dihydroxy-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one

4.2 InChI

InChI=1S/C8H10O3/c1-2-3-5-4-6(9)8(11)7(5)10/h2-4,7-8,10-11H,1H3/b3-2+/t7-,8-/m0/s1

4.3 InChIKey

MHOOPNKRBMHHEC-HZIBQTDNSA-N

4.4 Canonical SMILES

CC=CC1=CC(=O)C(C1O)O

4.5 Isomeric SMILES

C/C=C/C1=CC(=O)[C@@H]([C@H]1O)O

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.29531 -1.92605 0 0
M  V30 2 C 2.50322 -0.947899 0 0
M  V30 3 C 1.76007 -0.278768 0 0
M  V30 4 C 0.809017 -0.587785 0 0
M  V30 5 C 0.5 -1.53884 0 0
M  V30 6 C -0.5 -1.53884 0 0
M  V30 7 O -1.08779 -2.34786 0 0
M  V30 8 C -0.809017 -0.587785 0 0
M  V30 9 C 0 0 0 0
M  V30 10 O 1.4988e-15 1 0 0
M  V30 11 O -1.76007 -0.278768 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 1 4 9
M  V30 5 2 4 5
M  V30 6 1 5 6
M  V30 7 2 6 7
M  V30 8 1 6 8
M  V30 9 1 8 9
M  V30 10 1 8 11
M  V30 11 1 9 10
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)