3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-0.9047 -0.9231 2.0572 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.4457 -2.8907 -0.3893 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3693 2.0924 0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8650 1.7767 -0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4925 -0.7540 -0.4493 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6531 -0.1805 -0.8016 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9923 -2.1296 0.3466 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6946 0.8392 0.2714 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2179 -0.1393 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2180 1.0630 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3352 0.3112 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7287 2.0542 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5262 1.5418 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0368 0.5505 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6434 2.2936 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7027 -1.9117 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7065 0.6807 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5294 -1.0513 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4024 -0.3612 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8577 0.6183 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2495 -1.4658 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7046 -0.4862 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4006 -1.5281 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0019 0.5019 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3569 0.3590 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5178 -0.9709 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3896 2.6453 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7130 -0.0262 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0195 3.0646 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0576 2.6982 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9069 -2.5366 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5927 -0.8955 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 -0.3285 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0987 1.4270 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0025 -2.2684 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5979 -0.5214 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 23 1 0 0 0 0
3 8 1 0 0 0 0
3 30 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 18 2 0 0 0 0
7 16 2 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 27 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanol
4.2 InChl
InChI=1S/C16H13Cl2N3O2/c17-11-1-3-12(4-2-11)23-13-5-6-14(15(18)7-13)16(22)8-21-10-19-9-20-21/h1-7,9-10,16,22H,8H2
4.3 InChlKey
NBYSKMWDHCZSIP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1OC2=CC(=C(C=C2)C(CN3C=NC=N3)O)Cl)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
