CAS号:307510-92-5-CFTRinh-172 - CFTR(inh)-172-科华智慧

1. 主信息

英文名:	CFTR(inh)-172
中文名:	CFTRinh-172
CAS编号:	307510-92-5
化学分子式：	C₁₈H₁₀F₃NO₃S₂
化学分子量：	409.4 g/mol
SMILES：	C1=CC(=CC(=C1)N2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S)C(F)(F)F
来源：	合成化合物
结构类型：	-
其它名称或标识：	3-((3-trifluoromethyl)phenyl)-5-((3-carboxyphenyl)methylene)-2-thioxo-4-thiazolidinone CFTR(inh)-172

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	2mg	98%	230	2-8℃	现货	-
科华智慧	5mg	98%	320	2-8℃	现货	-
科华智慧	10mg	98%	512	2-8℃	现货	-
科华智慧	50mg	98%	1472	2-8℃	现货	-
科华智慧	100mg	98%	2560	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 37 39 0 0 0 0 0 0 0999 V2000 0.8544 1.0736 0.3752 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 2.3977 1.1903 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3904 0.5958 -0.3902 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1155 2.1354 0.4515 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9412 1.6135 -1.6523 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 -2.3531 -0.4111 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6883 1.2828 1.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1677 0.7362 -1.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3846 -0.2182 0.2551 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7754 -0.5729 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -1.1903 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9287 -0.5912 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 0.3918 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0823 0.0459 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1575 -1.8799 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 1.0535 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 -1.2815 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 -0.7613 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4710 -1.2628 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5087 -2.2256 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1116 1.0753 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9914 -0.2567 -1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -0.7679 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0094 0.2347 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 0.2412 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4225 -0.2700 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3673 0.7540 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4809 1.3832 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 -2.6505 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 -2.3404 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5187 -1.5505 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8134 -3.2404 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 -0.2447 -2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 -1.1609 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 0.6330 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9603 -0.2981 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6056 1.6302 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 21 1 0 0 0 0 6 11 2 0 0 0 0 7 27 1 0 0 0 0 7 37 1 0 0 0 0 8 27 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 22 25 1 0 0 0 0 22 33 1 0 0 0 0 23 26 2 0 0 0 0 23 34 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

4.2 InChl

InChI=1S/C18H10F3NO3S2/c19-18(20,21)12-2-1-3-13(9-12)22-15(23)14(27-17(22)26)8-10-4-6-11(7-5-10)16(24)25/h1-9H,(H,24,25)/b14-8-

4.3 InChlKey

JIMHYXZZCWVCMI-ZSOIEALJSA-N

4.4 Canonical SMILES

C1=CC(=CC(=C1)N2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S)C(F)(F)F

4.5 lsomeric SMILES

C1=CC(=CC(=C1)N2C(=O)/C(=C/C3=CC=C(C=C3)C(=O)O)/SC2=S)C(F)(F)F

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