3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-5.9740 -3.0196 0.0801 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.1904 4.0743 0.6416 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.7023 -1.5394 1.2279 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6003 -0.5255 0.5098 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4572 0.1359 0.1429 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 1.0771 -1.0521 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 -0.9765 -0.5729 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1299 0.3981 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0923 -0.1940 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 0.2142 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6598 0.6412 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5940 -0.8811 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2040 0.7813 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4084 1.5201 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3956 -0.8565 0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9263 1.4735 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6566 -1.4860 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3123 -1.8483 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6333 0.8260 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8265 -1.7870 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6268 2.4224 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4393 -0.4502 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5997 1.2022 -2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2642 -0.2463 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4799 1.7959 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2751 2.0442 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3780 1.8022 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8477 2.4474 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0099 -1.4033 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2906 -0.3508 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5391 1.8448 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0144 1.4500 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3125 -2.2682 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0178 -2.8543 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1726 1.4959 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6734 0.6132 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3287 -1.2247 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9896 -2.3196 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1357 2.0952 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5603 2.4906 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2167 -2.3702 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
3 22 1 0 0 0 0
3 41 1 0 0 0 0
4 22 2 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 13 2 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 18 1 0 0 0 0
13 25 1 0 0 0 0
14 19 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 20 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 21 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[6-[bis(2-chloroethyl)amino]-1H-benzimidazol-2-yl]butanoic acid
4.2 InChl
InChI=1S/C15H19Cl2N3O2/c16-6-8-20(9-7-17)11-4-5-12-13(10-11)19-14(18-12)2-1-3-15(21)22/h4-5,10H,1-3,6-9H2,(H,18,19)(H,21,22)
4.3 InChlKey
BPZIKXXNXMYQPN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1N(CCCl)CCCl)NC(=N2)CCCC(=O)O
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
