CAS号:370096-57-4-ROS kinases-IN-1 - 4-((1,3-Diphenyl-1H-pyrazol-4-yl)methylene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one-科华智慧

1. 主信息

英文名:	4-((1,3-Diphenyl-1H-pyrazol-4-yl)methylene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
中文名:	ROS kinases-IN-1
CAS编号:	370096-57-4
化学分子式：	C₂₀H₁₆N₄O
化学分子量：	328.4 g/mol
SMILES：	CC1=NNC(=O)C1=CC2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

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	1mg	98%	720	-20℃	现货	-
科华智慧	5mg	98%	2080	-20℃	现货	-
科华智慧	10mg	98%	3600	-20℃	现货	-
科华智慧	25mg	98%	7200	-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 41 44 0 0 0 0 0 0 0999 V2000 -1.2214 -1.5041 1.9131 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 -0.0932 -0.2578 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4058 1.1061 0.0068 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3017 -2.5463 1.4848 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1357 -2.7755 0.4109 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 -0.3830 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1096 0.9136 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 -1.0295 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 -0.9884 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 1.9971 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2686 -1.6221 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 -0.2961 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5489 -2.2403 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4547 2.1828 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 2.8518 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1327 -1.8489 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 -1.5435 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1264 0.7513 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1032 -2.2548 -2.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 3.2313 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 3.9005 -0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2377 -1.7465 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4979 0.5483 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 4.0900 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0535 -0.7007 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -2.0503 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6378 -0.8973 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 1.5228 1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 2.7168 -2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2871 -2.3951 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7344 1.7389 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0697 -2.7661 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2412 -1.2295 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4161 -2.7813 -2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5813 -2.8876 2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8521 3.3791 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2137 4.5692 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6714 -2.7187 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1338 1.3623 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3378 4.9064 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1213 -0.8588 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 35 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 26 1 0 0 0 0 9 11 2 0 0 0 0 9 27 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 15 21 2 0 0 0 0 15 29 1 0 0 0 0 17 22 1 0 0 0 0 17 30 1 0 0 0 0 18 23 2 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 24 2 0 0 0 0 20 36 1 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 22 25 2 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(4Z)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1H-pyrazol-5-one

4.2 InChl

InChI=1S/C20H16N4O/c1-14-18(20(25)22-21-14)12-16-13-24(17-10-6-3-7-11-17)23-19(16)15-8-4-2-5-9-15/h2-13H,1H3,(H,22,25)/b18-12-

4.3 InChlKey

DGSFFYVACCJJGR-PDGQHHTCSA-N

4.4 Canonical SMILES

CC1=NNC(=O)C1=CC2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4

4.5 lsomeric SMILES

CC\1=NNC(=O)/C1=C\C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4

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