3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-6.6674 -1.8317 -0.5286 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9980 3.3934 -1.5439 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4274 2.7614 -0.0323 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0580 1.5076 -1.7630 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9693 0.9506 0.7326 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2760 1.9950 0.3821 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4504 -2.3403 -0.3842 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2117 -2.3054 -0.8983 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7423 -4.3910 -0.1224 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9573 -0.0830 0.7717 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5787 0.4797 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3192 -1.1005 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1744 -0.7846 2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3290 1.6158 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5329 -0.1475 1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0335 2.1247 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7625 0.3616 1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0122 1.4977 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 2.3039 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7580 -3.5830 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8263 -3.5702 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3078 1.0964 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1701 0.0916 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4846 1.1959 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2089 -0.8139 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5237 0.2905 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3858 -0.7145 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2200 -0.6762 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3495 -1.4640 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9515 -0.0992 2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5911 -1.6980 2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2294 -1.0624 2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6632 -1.0408 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1791 3.0087 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8423 0.5240 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5545 -0.1361 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7049 -3.8362 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1530 -3.9039 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2730 0.0045 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5969 1.9764 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0894 -1.5892 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4349 0.3799 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 19 1 0 0 0 0
3 19 1 0 0 0 0
4 19 1 0 0 0 0
5 10 1 0 0 0 0
5 35 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
8 21 2 0 0 0 0
9 20 2 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-2-ol
4.2 InChl
InChI=1S/C18H15ClF3N3O2/c1-17(26,9-25-11-23-10-24-25)15-7-6-14(8-16(15)18(20,21)22)27-13-4-2-12(19)3-5-13/h2-8,10-11,26H,9H2,1H3
4.3 InChlKey
JERZEQUMJNCPRJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CN1C=NC=N1)(C2=C(C=C(C=C2)OC3=CC=C(C=C3)Cl)C(F)(F)F)O
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
