3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 73 0 0 0 0 0 0 0999 V2000
7.0129 0.5452 -0.8104 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4071 5.4634 0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5458 5.4229 -0.8556 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5656 1.4170 0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4412 3.4423 0.7461 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0451 -0.6060 0.2283 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6438 -2.4607 -0.8401 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2741 -1.2870 0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6682 -3.4698 0.2429 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7499 1.0699 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1424 2.8189 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8862 2.0588 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3309 3.7519 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6163 0.4165 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5490 4.3742 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2806 0.5789 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9764 -0.7699 -0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3784 -0.4522 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7286 -1.6229 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0533 -1.7920 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6525 -1.8205 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 -2.2951 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0426 -1.8865 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2471 -1.3698 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3153 -3.2486 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0532 -3.6683 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2502 -4.1642 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2123 -2.2736 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6216 -1.9799 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1423 -0.8458 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4621 -2.8305 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5047 -0.5620 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8244 -2.5467 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3457 -1.4125 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1514 1.1539 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1527 2.6513 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3443 3.3606 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3589 4.8388 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1132 0.0621 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4841 1.0809 1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3803 3.0326 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7071 3.0277 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7131 1.8244 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2577 1.9208 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6527 3.6686 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9942 4.7840 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9513 4.3222 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2259 5.4036 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3628 4.1656 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9515 1.4633 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9973 -0.9032 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3586 -2.6912 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4707 0.0628 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4000 -0.2987 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8741 -4.3824 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4281 -5.2327 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4419 -0.2898 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5119 -0.1726 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0763 -3.7189 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4801 -3.2123 1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0590 0.6965 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1414 1.0228 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4159 -1.2440 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2123 3.0902 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1546 2.8149 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2995 3.2432 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2793 2.9253 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4237 6.4233 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
1 35 1 0 0 0 0
2 38 1 0 0 0 0
2 68 1 0 0 0 0
3 38 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
6 53 1 0 0 0 0
7 19 1 0 0 0 0
7 21 2 0 0 0 0
8 23 1 0 0 0 0
8 28 1 0 0 0 0
8 57 1 0 0 0 0
9 25 1 0 0 0 0
9 28 2 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 50 1 0 0 0 0
17 20 2 0 0 0 0
17 51 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 54 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 58 1 0 0 0 0
31 33 2 0 0 0 0
31 59 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 60 1 0 0 0 0
34 63 1 0 0 0 0
35 36 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
36 37 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
37 38 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid
4.2 InChl
InChI=1S/C29H30N6O3/c1-34-11-13-35(14-12-34)21-8-10-24-26(18-21)33-29(31-24)20-7-9-23-25(17-20)32-28(30-23)19-4-2-5-22(16-19)38-15-3-6-27(36)37/h2,4-5,7-10,16-18H,3,6,11-15H2,1H3,(H,30,32)(H,31,33)(H,36,37)
4.3 InChlKey
QXQZJBBLMSBZHP-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=C6)OCCCC(=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
