3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
7.3391 0.4925 -0.9191 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1026 1.3200 -0.8481 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9304 0.3746 -1.2830 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0330 2.0978 -0.2596 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2433 1.7725 2.3564 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8710 0.4467 0.0911 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6554 0.5827 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6593 1.1784 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -1.0313 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6100 -0.0296 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0501 0.1020 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0874 1.1867 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8138 -1.5025 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1421 -1.8058 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6284 -0.9059 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7698 1.2284 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2006 -2.8411 1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5290 -3.1444 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7426 2.3384 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0583 -3.6620 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9599 -0.7847 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1012 1.3497 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0991 0.8940 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6964 0.3431 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9054 1.6488 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8618 0.1361 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5242 0.7009 -2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2840 2.2058 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3815 -1.0905 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4844 0.4517 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9463 -0.9100 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7284 -1.4267 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0622 -1.7867 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3142 2.0181 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6129 -3.2450 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4171 -3.7843 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2567 3.2079 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3592 -4.7044 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4102 -1.5768 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6627 2.2343 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0279 0.3787 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 23 2 0 0 0 0
4 19 2 0 0 0 0
4 23 1 0 0 0 0
5 12 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 21 1 0 0 0 0
15 33 1 0 0 0 0
16 22 2 0 0 0 0
16 34 1 0 0 0 0
17 20 2 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
4.2 InChl
InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2
4.3 InChlKey
RQDJADAKIFFEKQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N
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
