3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
2.1097 -1.1344 2.7238 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.8595 1.4783 -1.3174 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 -1.2926 0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9130 0.1481 -1.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5512 -1.8675 0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2838 2.1048 0.4965 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5712 3.0128 -0.4363 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6299 3.4976 0.6722 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7871 -0.2314 -0.1597 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1344 -1.7638 -1.1717 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1680 0.9662 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0872 -0.5152 -2.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3636 -0.6754 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5043 -2.4022 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9809 -1.0967 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4263 -0.6561 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3337 -1.4972 1.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8882 -1.0566 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2682 -1.4771 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.3873 1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5348 3.8412 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5671 -1.0785 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4894 0.2952 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6336 -1.6845 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5129 1.0900 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6571 -0.8898 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5968 0.4976 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3903 -2.4939 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1704 1.3108 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2533 0.8154 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9427 0.1451 -1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0099 -0.7178 -3.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8449 -2.7326 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2415 -1.7048 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4824 -3.2664 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6763 -0.3412 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6402 -1.8260 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5891 -1.0528 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7268 1.7950 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4353 4.7224 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6681 0.7790 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6814 -2.7643 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4552 2.1694 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4954 -1.3653 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 27 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 21 2 0 0 0 0
8 20 2 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 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 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
4.2 InChl
InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
4.3 InChlKey
BQYJATMQXGBDHF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)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
