CAS号:161230-88-2-MDL 105519 - (E)-3-(2-Carboxy-2-phenylvinyl)-4,6-dichloro-1H-indole-2-carboxylic acid-科华智慧

1. 主信息

英文名:	(E)-3-(2-Carboxy-2-phenylvinyl)-4,6-dichloro-1H-indole-2-carboxylic acid
中文名:	MDL 105519
CAS编号:	161230-88-2
化学分子式：	C₁₈H₁₁Cl₂NO₄
化学分子量：	376.2 g/mol
SMILES：	C1=CC=C(C=C1)C(=CC2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)O)C(=O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	3-(2-phenyl-2-carboxyethenyl)-4,6-dichloro-1H-indole-2-carboxylic acid MDL 105,519 MDL 105519 MDL-105519

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	5mg	98%	2800	-20℃	现货	-
科华智慧	10mg	98%	4000	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 36 38 0 0 0 0 0 0 0999 V2000 1.0841 2.2957 1.8520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 1.3378 -0.6233 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 -4.0620 -0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5747 -2.9994 0.4903 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9871 1.2733 1.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9304 0.4266 3.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7693 -1.9804 -0.4656 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6237 0.0070 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 -0.7003 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 -0.8183 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5236 -1.9185 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 -0.2923 1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 1.2739 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 -0.4384 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8604 0.3482 0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 1.6673 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2031 0.8227 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 0.6907 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4252 -2.9858 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5737 -0.2184 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 1.9151 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9479 0.6709 1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 0.1072 -2.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 2.2406 -2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2302 1.3367 -3.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 -2.7640 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 -0.5190 2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3827 -1.1049 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7556 2.6455 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9501 -1.1750 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 2.6345 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1554 -0.5957 -3.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 3.1990 -2.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 1.5907 -4.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 -4.7772 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 1.4899 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 3 19 1 0 0 0 0 3 35 1 0 0 0 0 4 19 2 0 0 0 0 5 22 1 0 0 0 0 5 36 1 0 0 0 0 6 22 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 12 27 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 23 1 0 0 0 0 20 30 1 0 0 0 0 21 24 2 0 0 0 0 21 31 1 0 0 0 0 23 25 2 0 0 0 0 23 32 1 0 0 0 0 24 25 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[(E)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid

4.2 InChl

InChI=1S/C18H11Cl2NO4/c19-10-6-13(20)15-12(16(18(24)25)21-14(15)7-10)8-11(17(22)23)9-4-2-1-3-5-9/h1-8,21H,(H,22,23)(H,24,25)/b11-8+

4.3 InChlKey

LPWVUDLZUVBQGP-DHZHZOJOSA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)C(=CC2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)O)C(=O)O

4.5 lsomeric SMILES

C1=CC=C(C=C1)/C(=C\C2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)O)/C(=O)O

4.6 SDF文件

补充中

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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