CAS号:1672665-49-4-PT-2385 - 3-{[(1s)-2,2-Difluoro-1-Hydroxy-7-(Methylsulfonyl)-2,3-Dihydro-1h-Inden-4-Yl]oxy}-5-Fluorobenzonitrile-科华智慧

1. 主信息

英文名:	3-{[(1s)-2,2-Difluoro-1-Hydroxy-7-(Methylsulfonyl)-2,3-Dihydro-1h-Inden-4-Yl]oxy}-5-Fluorobenzonitrile
中文名:	PT-2385
CAS编号:	1672665-49-4
化学分子式：	C₁₇H₁₂F₃NO₄S
化学分子量：	383.3 g/mol
SMILES：	CS(=O)(=O)C1=C2C(C(CC2=C(C=C1)OC3=CC(=CC(=C3)C#N)F)(F)F)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	3-((2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl)oxy)-5-fluorobenzonitrile PT2385

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	99%	640	-20℃	现货	-
科华智慧	10mg	99%	1000	-20℃	现货	-
科华智慧	25mg	99%	1600	-20℃	现货	-
科华智慧	100mg	99%	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 38 40 0 1 0 0 0 0 0999 V2000 3.7292 1.9421 -0.3877 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 -3.4952 0.7790 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8093 -2.7769 -0.9934 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9689 0.9346 1.4459 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 -1.0908 -0.9876 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3573 -0.2856 1.6893 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8018 3.3338 0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 1.0244 -0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 -0.5229 -3.7286 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0915 -1.1954 0.2348 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0787 -0.1056 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1956 -2.4381 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9623 -2.1048 1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8768 -0.6222 0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 1.2533 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 0.2085 1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1508 2.0961 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 1.5775 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 1.9505 -2.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 -0.0889 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 -0.3110 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 0.3314 1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6696 -0.1129 -1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8460 0.5297 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8393 0.3075 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6627 -0.3391 -2.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7945 -1.1988 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 -2.3426 2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 -2.6161 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 3.1684 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 2.2641 1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3318 -1.8946 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7331 2.5978 -2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4008 0.9363 -2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 2.3457 -2.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6051 -0.6556 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6939 0.5066 2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7539 0.4669 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 3 12 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 9 26 3 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 25 38 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[[(1S)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile

4.2 InChl

InChI=1S/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3/t16-/m0/s1

4.3 InChlKey

ONBSHRSJOPSEGS-INIZCTEOSA-N

4.4 Canonical SMILES

CS(=O)(=O)C1=C2C(C(CC2=C(C=C1)OC3=CC(=CC(=C3)C#N)F)(F)F)O

4.5 lsomeric SMILES

CS(=O)(=O)C1=C2[C@@H](C(CC2=C(C=C1)OC3=CC(=CC(=C3)C#N)F)(F)F)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