3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 0 0 0 0 0 0999 V2000
-2.9450 5.2944 -0.2058 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2582 1.1982 1.3179 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4985 -2.2569 1.9923 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1272 0.1381 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5122 0.3738 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7229 -0.9274 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6602 1.4580 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6824 -0.2884 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7552 -1.6389 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8984 1.2818 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5586 -1.2914 1.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7637 0.2474 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2436 -2.4895 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9264 -1.2951 -1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3504 -1.6758 -1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6141 2.2504 -1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3736 1.7859 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0820 -0.1751 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3018 -3.3784 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2399 -1.7275 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4097 -2.5601 -1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2996 -1.1747 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8765 -3.3974 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3278 3.4487 -1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0875 2.9843 0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0647 3.8157 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1870 -0.1848 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3452 1.9803 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1185 -0.9796 2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8114 1.7524 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6275 -2.7307 2.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 -1.7384 -1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0006 -1.0299 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0416 1.9719 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3949 1.1924 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9076 0.2547 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6660 -4.0307 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4340 -2.5040 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8728 -2.5927 -2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3120 -1.5256 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7005 -4.0765 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3003 4.0869 -2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6513 3.2616 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
2 30 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 31 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
4 27 1 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 16 2 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 14 2 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 18 2 0 0 0 0
13 19 2 0 0 0 0
14 20 1 0 0 0 0
14 32 1 0 0 0 0
15 21 1 0 0 0 0
15 33 1 0 0 0 0
16 24 1 0 0 0 0
16 34 1 0 0 0 0
17 25 2 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
19 23 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 40 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 26 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-1H-indole
4.2 InChl
InChI=1S/C23H17ClN2/c24-16-11-9-15(10-12-16)23(19-13-25-21-7-3-1-5-17(19)21)20-14-26-22-8-4-2-6-18(20)22/h1-14,23,25-26H
4.3 InChlKey
LTLRXTDMXOFBDW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)C(C3=CC=C(C=C3)Cl)C4=CNC5=CC=CC=C54
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
