3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-4.7549 -2.6092 0.1877 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7479 -1.9219 -1.4675 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7197 -1.9603 0.7139 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5029 -1.2978 -0.3389 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7690 0.4871 1.9997 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8748 2.2887 0.7804 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5598 0.9154 0.8292 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1759 0.7927 -1.5446 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6225 -0.7473 1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0661 0.3987 -0.4759 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6052 0.1845 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1151 0.2411 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1498 -1.2611 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2112 0.9778 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3738 -0.3430 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4627 0.8779 -1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6690 0.3460 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0198 -0.2906 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0691 0.9305 -1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9467 -0.1352 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3629 0.0912 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2645 -0.9634 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8081 1.4089 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6112 -0.7003 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1547 1.6721 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0563 0.6175 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8505 -0.8391 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0026 1.3466 -2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5086 -0.7670 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4272 1.4303 -2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1442 0.7288 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4716 0.8771 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1220 2.2441 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3267 -1.5104 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5019 2.6980 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1049 0.8227 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 13 1 0 0 0 0
3 13 1 0 0 0 0
4 13 1 0 0 0 0
5 14 1 0 0 0 0
6 14 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
9 20 2 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 33 1 0 0 0 0
24 26 1 0 0 0 0
24 34 1 0 0 0 0
25 26 2 0 0 0 0
25 35 1 0 0 0 0
26 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide
4.2 InChl
InChI=1S/C16H10ClF6NO2/c17-12-4-2-1-3-11(12)13(25)24-10-7-5-9(6-8-10)14(26,15(18,19)20)16(21,22)23/h1-8,26H,(H,24,25)
4.3 InChlKey
IZVBONMVWLTLNT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)Cl
4.5 lsomeric SMILES
-
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
