CAS No.: 117570-53-3 — Vadimezan (5,6-二甲基呫吨酮-4-乙酸)

1. Primary Information

English name:	Vadimezan
CAS No.:	117570-53-3
Molecular formula:	C₁₇H₁₄O₄
Molecular weight:	282.29 g/mol
SMILES:	CC1=C(C2=C(C=C1)C(=O)C3=CC=CC(=C3O2)CC(=O)O)C
Structural class:
Other identifiers:	5,6-dimethyl xanthenone acetic acid 5,6-dimethyl-9-oxo-9H-xanthene-4-acetic acid 5,6-dimethylxanthenone-4-acetic acid 5,6-dimethylxanthenoneacetic acid 5,6-dimethylxanthenoneacetic acid, sodium salt

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	512	2-8℃	in stock	-
Kehua Intelligence	100mg	≥97%	312	2-8℃	in stock	-
Kehua Intelligence	250mg	≥97%	468	2-8℃	in stock	-
Kehua Intelligence	1g	≥97%	1320	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 35 37 0 0 0 0 0 0 0999 V2000 -0.0429 0.5668 0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 -3.2981 -0.4269 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 3.3977 -0.2519 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 1.6356 -1.5911 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2729 0.2358 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7141 -1.0588 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 -0.4323 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6809 -1.7681 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 1.2805 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -0.0541 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 -2.1435 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 1.0267 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 -1.3179 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 -0.2700 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 -2.7294 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 1.3676 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3240 -1.0103 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7355 2.6737 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0168 -2.3454 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5617 2.1269 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9616 2.1166 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4299 -2.3211 -0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0439 -0.4818 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 -3.7734 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8697 1.8828 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 1.4063 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3607 -0.7295 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6548 2.8042 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 2.9478 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 3.3919 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8094 -3.0873 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4754 2.6776 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5858 1.7400 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4349 2.8172 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 3.8767 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 11 2 0 0 0 0 3 21 1 0 0 0 0 3 35 1 0 0 0 0 4 21 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-(5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid

4.2 InChI

InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)

4.3 InChIKey

XGOYIMQSIKSOBS-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=C(C2=C(C=C1)C(=O)C3=CC=CC(=C3O2)CC(=O)O)C

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 -4.44089e-16 0 0
M  V30 2 C -2.59808 -0.5 0 0
M  V30 3 C -1.73205 -4.44089e-16 0 0
M  V30 4 C -0.866025 -0.5 0 0
M  V30 5 C -0.866025 -1.5 0 0
M  V30 6 C -1.73205 -2 0 0
M  V30 7 C -2.59808 -1.5 0 0
M  V30 8 C -2.22045e-16 -2 0 0
M  V30 9 O 0 -3 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 C 1.73205 -2 0 0
M  V30 12 C 2.59808 -1.5 0 0
M  V30 13 C 2.59808 -0.5 0 0
M  V30 14 C 1.73205 6.66134e-16 0 0
M  V30 15 C 0.866025 -0.5 0 0
M  V30 16 O 0 -0 0 0
M  V30 17 C 1.73205 1 0 0
M  V30 18 C 0.866025 1.5 0 0
M  V30 19 O 0.866025 2.5 0 0
M  V30 20 O 2.60902e-15 1 0 0
M  V30 21 C -1.73205 1 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 2 2 3
M  V30 4 1 3 4
M  V30 5 1 3 21
M  V30 6 1 4 16
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 1 5 8
M  V30 10 2 6 7
M  V30 11 2 8 9
M  V30 12 1 8 10
M  V30 13 1 10 15
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 14 17
M  V30 20 1 15 16
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 1 18 20
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)