CAS号:634913-39-6-AER-271 - 2-((3,5-Bis(trifluoromethyl)phenyl)carbamoyl)-4-chlorophenyl dihydrogen phosphate-科华智慧

1. 主信息

英文名:	2-((3,5-Bis(trifluoromethyl)phenyl)carbamoyl)-4-chlorophenyl dihydrogen phosphate
中文名:	AER-271
CAS编号:	634913-39-6
化学分子式：	C₁₅H₉ClF₆NO₅P
化学分子量：	463.65 g/mol
SMILES：	C1=CC(=C(C=C1Cl)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)OP(=O)(O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	2-((3,5-Bis(trifluoromethyl) phenyl)carbamoyl)-4-chlorophenyl dihydrogen phosphate AER-271

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%	480	-20°C	现货	-
科华智慧	10mg	98%	800	-20°C	现货	-
科华智慧	25mg	98%	1600	-20°C	现货	-
科华智慧	100mg	98%	4800	-20°C	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 -5.9159 3.1663 -1.1770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8843 -2.7045 0.8763 P 0 0 0 0 0 0 0 0 0 0 0 0 5.1203 -2.2595 -0.6027 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4088 -3.3773 0.1220 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5203 -2.8015 -1.9720 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2493 2.2740 0.6116 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 3.5261 -0.2692 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5757 2.9514 1.8235 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3835 -1.2064 0.5266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 2.4693 0.2993 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 -3.2998 -0.5457 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4953 -3.4920 1.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8757 -2.8034 1.9992 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3949 0.2381 -0.2647 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 0.1794 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 -1.0724 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1188 1.2605 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 1.3181 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6603 -1.0150 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 0.0653 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 1.0787 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 1.3342 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 -2.3504 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8989 2.4769 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1901 -0.1819 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5048 2.1143 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 -0.4068 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8758 1.8893 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4038 0.6287 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 2.2739 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 -1.9024 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8662 0.0204 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8312 -0.6374 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 3.0985 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0208 -1.3676 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4701 0.4392 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7822 -4.1913 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 -4.4140 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 2 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 24 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 22 2 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 17 24 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 21 22 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 34 1 0 0 0 0 27 29 2 0 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 29 36 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] dihydrogen phosphate

4.2 InChl

InChI=1S/C15H9ClF6NO5P/c16-9-1-2-12(28-29(25,26)27)11(6-9)13(24)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6H,(H,23,24)(H2,25,26,27)

4.3 InChlKey

WSHXPHFIHYXZKC-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1Cl)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)OP(=O)(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