3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
1.5965 -0.0630 2.7861 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.5469 0.9510 -0.7261 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.8577 -0.7469 1.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5510 -1.4614 -0.4080 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5838 -2.1730 0.7029 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3813 -3.2820 -1.0496 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4292 1.2013 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6505 -0.1562 -0.1285 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1152 -0.0884 -0.4063 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3201 0.8410 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8952 0.9586 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7860 2.1029 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4071 1.9747 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1640 0.8575 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0078 -2.0871 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0839 0.4646 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5701 1.2786 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0016 -3.2885 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4447 0.4935 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9307 1.3075 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8682 0.9150 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0762 -0.8536 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9782 0.2525 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6366 1.8815 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5484 0.5595 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9539 0.4640 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4097 0.3228 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4523 1.8998 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8015 2.4919 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7103 1.5756 -2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4140 2.9851 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9501 1.4335 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4057 2.1756 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9050 2.9458 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8109 -0.9104 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1282 -1.6733 -2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8562 1.6025 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1568 -4.1324 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1773 0.1875 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2465 1.6412 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 21 1 0 0 0 0
3 8 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 18 2 0 0 0 0
6 15 2 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
4.2 InChl
InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3
4.3 InChlKey
URDNHJIVMYZFRT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)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
