3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 74 0 0 0 0 0 0 0999 V2000
4.9143 4.0548 -1.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2597 2.6556 -0.9767 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2271 -2.4399 -0.4642 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1005 -3.0019 1.2275 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7132 1.4505 0.6469 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6989 -0.0796 -0.6286 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8772 -1.6359 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0469 -3.2374 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6909 -2.0056 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3821 -2.4516 -1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2240 -0.6471 -1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0532 -4.2325 1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2960 -0.3649 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9272 -1.3608 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4581 -0.0159 -1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4374 -1.4900 -0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5618 0.3100 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8298 -5.6134 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3624 -0.2409 -2.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0324 1.8196 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6266 0.8489 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2128 -0.7398 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6214 -1.3659 -1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8882 -6.6258 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6754 2.1517 1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3843 0.2843 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1909 0.1517 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5997 -0.4745 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7356 2.8867 1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0034 0.9315 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3992 1.2084 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1048 2.9536 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7295 1.9944 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4193 2.5365 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3735 0.7532 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4096 3.4056 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3639 1.6224 1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3820 2.9486 1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4225 3.0551 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0781 -2.2539 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7966 -3.4650 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0752 -3.8878 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9847 -4.3472 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5744 -1.6366 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7724 0.7620 -2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8282 -5.5229 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1596 -5.9943 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7750 0.6386 -3.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6380 0.0474 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3131 -1.0370 -3.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3149 -0.7867 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7957 -1.9532 -2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6917 -7.5928 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8917 -6.7714 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8852 -6.2930 0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0801 3.0352 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9047 2.4588 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2595 1.4746 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0079 0.7361 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5241 -0.3829 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2606 3.6358 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4978 0.1912 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6935 3.7680 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7954 2.0731 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3760 -0.2772 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4449 4.4483 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1205 1.2669 2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1513 3.6258 1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2384 4.3988 -2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
1 69 1 0 0 0 0
2 39 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 17 1 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
6 17 2 0 0 0 0
6 21 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
10 16 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 15 2 0 0 0 0
11 19 1 0 0 0 0
12 18 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
18 24 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 29 2 0 0 0 0
21 30 2 0 0 0 0
22 27 1 0 0 0 0
22 51 1 0 0 0 0
23 28 2 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 31 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
29 32 1 0 0 0 0
29 61 1 0 0 0 0
30 33 1 0 0 0 0
30 62 1 0 0 0 0
31 34 1 0 0 0 0
31 35 2 0 0 0 0
32 33 2 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
34 36 2 0 0 0 0
34 39 1 0 0 0 0
35 37 1 0 0 0 0
35 65 1 0 0 0 0
36 38 1 0 0 0 0
36 66 1 0 0 0 0
37 38 2 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[[7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
4.2 InChl
InChI=1S/C33H30N4O2/c1-4-9-30-34-28-19-24(32-35-27-12-7-8-13-29(27)36(32)3)18-21(2)31(28)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
4.3 InChlKey
COYNILPBALLLCR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C(=CC(=C2)C5=NC6=CC=CC=C6N5C)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
