CAS号:76674-21-0-- - Flutriafol-科华智慧

1. 主信息

英文名:	Flutriafol
中文名:	-
CAS编号:	76674-21-0
化学分子式：	C₁₆H₁₃F₂N₃O
化学分子量：	301.29 g/mol
SMILES：	C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F
来源：	合成化合物
结构类型：	-
其它名称或标识：	(RS)-2,4'-difluoro-alpha-(1H-1,2,4-triazol-1-ylmethyl)benzhydryl alcohol 1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanol flutriafol

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	100mg	98%	1504	2-8℃	现货	-
科华智慧	1.2ml	100μg/ml in methanol	64	2-8℃	现货	-
科华智慧	1.2ml	1000 μg/mL in methanol	166	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 35 37 0 1 0 0 0 0 0999 V2000 0.3005 0.9912 -1.9461 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6568 -0.4595 -0.2320 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 -0.9373 1.8092 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 -1.5288 -0.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9377 -0.7341 -1.0374 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1618 -2.0256 0.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 -0.4859 0.4531 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7190 -1.5055 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5585 -0.4789 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 0.9259 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3595 0.3044 1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -1.2560 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3739 1.5490 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 1.4598 1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 0.3109 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5264 -1.2498 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9325 2.8172 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 2.7280 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8859 -2.2926 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3275 -0.4663 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 3.4067 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1442 -1.0729 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5497 -1.3189 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -2.5325 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 0.9134 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 -1.8824 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 0.9649 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 -1.7673 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 0.9200 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 -1.8543 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8202 3.3454 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3272 3.1871 1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 -3.0044 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0703 4.3941 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0386 -0.6107 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 20 1 0 0 0 0 3 7 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 5 22 2 0 0 0 0 6 19 2 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 20 2 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 21 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol

4.2 InChl

InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2

4.3 InChlKey

JWUCHKBSVLQQCO-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F

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