3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-4.6705 -3.0006 -0.7160 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2506 -0.2272 -0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8560 -1.3236 -0.2954 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1535 0.3225 0.5927 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0773 -0.5265 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 1.7883 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 0.2649 2.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4726 -1.5873 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6551 -2.1100 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4860 -0.6034 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7245 -1.1769 1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0955 2.4814 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8033 2.3472 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6072 -1.3754 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8456 -1.9491 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2864 3.8143 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6124 3.6801 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2871 -2.0484 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4326 4.4138 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9799 -1.8037 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1839 -1.3806 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6658 -0.7277 2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0798 0.8273 2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5912 0.7267 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6557 -1.7738 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6270 -2.2180 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8094 -3.1749 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4157 -2.0186 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9628 -0.0904 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4343 -1.1180 2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7698 2.0301 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6267 1.8092 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9388 -1.4448 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3683 -2.4649 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1002 4.3855 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2771 4.1475 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5812 5.4516 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7474 -1.7353 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2396 -2.8433 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8664 -1.1814 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1613 -0.9172 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2298 -2.4081 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4833 -0.8023 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
11 15 2 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
13 17 2 0 0 0 0
13 32 1 0 0 0 0
14 18 2 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-(4-chlorophenyl)-1-phenylethoxy]-N,N-dimethylethanamine
4.2 InChl
InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3
4.3 InChlKey
KKHPNPMTPORSQE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN(C)C
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
