CAS号:72178-02-0-氟磺胺草醚 - Fomesafen-科华智慧

1. 主信息

英文名:	Fomesafen
中文名:	氟磺胺草醚
CAS编号:	72178-02-0
化学分子式：	C₁₅H₁₀ClF₃N₂O₆S
化学分子量：	438.8 g/mol
SMILES：	CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]
来源：	合成化合物
结构类型：	-
其它名称或标识：	5-(2-chloro-4-(trifluoromethyl)-phenoxy)-N-(methylsulfonyl)-2-nitrobenzamide fomesafen fomesafen potassium fomesafen sodium

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	1ml	100μg/ml in acetone	80	2-8℃	现货	-
科华智慧	1ml	1000μg/ml in acetone	208	2-8℃	现货	-
科华智慧	1.2ml	100μg/ml in methanol	80	2-8℃	现货	-
科华智慧	100mg	99%	968	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 38 39 0 0 0 0 0 0 0999 V2000 2.6222 -1.7534 2.8717 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8939 3.3113 -0.0127 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0647 1.6542 -1.9089 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8356 2.4459 0.0973 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2655 0.8523 -0.2829 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 -2.6030 0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0963 0.7790 1.7796 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 4.1486 -1.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 3.3142 0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9248 -2.1285 -1.3534 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.6867 -0.1698 -0.3912 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 1.6911 -0.2636 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2311 -1.2844 -0.7392 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0663 -0.6981 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2379 -2.2746 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 -1.6026 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7451 -1.0342 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 0.6076 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 -1.6492 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0517 -3.1790 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 -2.8430 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 0.2561 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8151 -1.1811 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1841 -1.1869 -1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7913 -0.2211 0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1604 -0.2269 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 3.6939 1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0082 1.2816 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1302 -0.3248 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6614 -4.1467 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9739 -3.5754 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8226 1.5132 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5738 -1.5622 -1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 0.1594 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2815 0.1305 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0687 4.7538 1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 3.1002 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 3.5101 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 12 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 18 2 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 29 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 27 36 1 0 0 0 0 27 37 1 0 0 0 0 27 38 1 0 0 0 0 M CHG 2 10 -1 13 1

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4. 国际命名与标识

4.1 IUPAC Name

5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide

4.2 InChl

InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)

4.3 InChlKey

BGZZWXTVIYUUEY-UHFFFAOYSA-N

4.4 Canonical SMILES

CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]

4.5 lsomeric SMILES

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