3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-0.1659 3.1807 -1.4406 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6152 2.9588 1.3300 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5962 2.6454 -0.7869 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3958 -1.7245 -1.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7430 -0.7665 0.7310 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5809 0.7125 -0.4098 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6185 -0.2523 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8262 0.3217 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9022 2.2618 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9439 -1.3957 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1521 0.1037 1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6480 -0.1654 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3209 0.4431 1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8784 -2.2536 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 -0.5308 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6372 0.0777 1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0868 -0.7541 2.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4589 -0.4092 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4499 -1.9329 1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0720 -1.2630 -2.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5275 -1.2573 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7008 0.5638 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8937 0.9746 2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2811 -0.2667 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7027 0.7625 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1654 -3.1742 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5473 -0.9012 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0135 0.1627 2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5263 -0.5094 2.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1759 -2.6018 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8840 -1.9540 -3.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4782 -0.2545 -2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3582 -1.2516 -3.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1163 -2.1882 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6668 -0.4939 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5196 -1.4930 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 9 1 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
4 20 1 0 0 0 0
5 18 1 0 0 0 0
5 21 1 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 22 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
10 14 2 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
15 18 2 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methoxy-2-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene
4.2 InChl
InChI=1S/C16H15Cl3O2/c1-20-12-9-7-11(8-10-12)15(16(17,18)19)13-5-3-4-6-14(13)21-2/h3-10,15H,1-2H3
4.3 InChlKey
KNLLPAOBVIKLDE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2OC)C(Cl)(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
