CAS号:117570-53-3-5,6-二甲基呫吨酮-4-乙酸

1. 主信息

英文名:	Vadimezan
中文名:	5,6-二甲基呫吨酮-4-乙酸
CAS编号:	117570-53-3
化学分子式：	C₁₇H₁₄O₄
化学分子量：	282.29 g/mol
SMILES：	CC1=C(C2=C(C=C1)C(=O)C3=CC=CC(=C3O2)CC(=O)O)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	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. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	512	2-8℃	现货	-
科华智慧	100mg	≥97%	312	2-8℃	现货	-
科华智慧	250mg	≥97%	468	2-8℃	现货	-
科华智慧	1g	≥97%	1320	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-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

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

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 InChlKey

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 lsomeric SMILES

4.6 SDF文件

                  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

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型