3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 60 0 0 0 0 0 0 0999 V2000
6.1705 1.5699 2.7079 I 0 0 0 0 0 0 0 0 0 0 0 0
-6.1872 0.4274 -0.0783 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5463 1.9937 0.2963 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2701 -0.1523 0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3374 -2.3240 -0.3019 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0116 0.6199 -0.3661 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0260 -1.2413 0.3024 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1862 1.8513 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1961 0.0150 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6007 2.3195 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5777 0.5417 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9962 -0.3044 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8822 2.4935 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7525 0.3295 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5985 -0.4506 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0174 -1.6855 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6144 -1.8117 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8457 -2.4490 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5573 -1.3030 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8816 -1.3363 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0054 -0.2828 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6180 -0.1920 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6640 -1.4363 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5150 -2.5084 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9097 -2.5766 0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1990 0.0007 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4650 0.6781 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0559 1.3947 0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1072 0.6009 -1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2823 2.0304 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3336 1.2367 -1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9211 1.9514 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5415 2.0372 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8010 2.4413 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9136 0.3999 1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2587 -1.0759 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5729 3.4042 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9154 1.8582 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9234 0.0230 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2807 0.2969 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2821 2.0476 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8654 3.5820 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5796 2.2821 0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6780 1.3841 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9659 -2.1843 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8930 -3.5080 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 0.7589 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1587 0.7294 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9361 -3.3940 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3919 -3.4917 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8918 1.5729 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6658 0.0481 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7615 2.5937 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8313 1.1751 -2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8760 2.4464 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 15 1 0 0 0 0
4 19 1 0 0 0 0
4 47 1 0 0 0 0
5 17 1 0 0 0 0
5 19 2 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
6 51 1 0 0 0 0
7 23 1 0 0 0 0
7 26 2 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
30 32 1 0 0 0 0
30 53 1 0 0 0 0
31 32 2 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
4.2 InChl
InChI=1S/C25H23IN6/c1-31-10-12-32(13-11-31)17-7-9-21-23(15-17)29-24(27-21)16-6-8-20-22(14-16)30-25(28-20)18-4-2-3-5-19(18)26/h2-9,14-15H,10-13H2,1H3,(H,27,29)(H,28,30)
4.3 InChlKey
UOHARKYRPCGBEI-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=CC=C6I
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
