3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
1.9326 0.1530 -2.8787 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4631 0.9505 1.8043 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 -1.1486 -2.3988 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8072 1.6030 -0.3688 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9661 1.3503 0.2319 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8366 3.0841 1.2070 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5572 -0.4659 -1.1703 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4452 -1.4274 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3894 0.8005 -1.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7383 -2.7246 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7374 -0.1017 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6311 -3.5640 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8811 0.1843 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 -0.0760 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9250 -4.8305 1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0425 0.5123 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8575 0.2518 1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1353 2.6221 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0307 0.5460 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9407 2.2807 1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -1.7170 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8604 -0.9486 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2976 0.5329 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8215 1.4695 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4910 -3.3091 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2061 -2.5413 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5548 -3.8334 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 -2.9783 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 -1.3319 -2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1909 -0.2596 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0165 -4.5927 2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5822 -5.4171 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6468 -5.4548 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9584 0.7421 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8322 0.2821 2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1764 2.9897 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7516 2.3755 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 19 1 0 0 0 0
3 7 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 20 2 0 0 0 0
6 18 2 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 19 2 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol
4.2 InChl
InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3
4.3 InChlKey
STMIIPIFODONDC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)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
