3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 85 0 0 0 0 0 0 0999 V2000
8.3398 1.5003 0.3157 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0655 0.5930 0.2091 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2955 2.0670 1.2157 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0926 0.0612 -0.1326 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9385 -1.9889 -0.2798 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2430 -0.4217 0.1336 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4786 -2.2118 -1.1626 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3127 3.0763 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9290 -1.1288 1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0647 1.6974 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8425 -0.3253 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0915 0.9619 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9420 2.0325 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1226 -0.0939 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3069 2.7162 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4491 0.6581 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7888 1.1456 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5665 -0.8769 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5397 -0.1416 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8008 4.1125 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4069 3.0741 -2.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0171 3.6893 -1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4067 -2.5283 1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4966 -0.4106 2.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1684 -1.4166 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9372 -0.1462 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2200 -0.7121 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5801 2.7621 1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6759 0.2558 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5881 -0.5195 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0909 -1.2705 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0117 -0.7722 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7096 -1.6445 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5657 -2.0461 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6230 -1.4541 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9843 -2.0340 -1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1939 -1.6430 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3613 -0.5284 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.1544 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6676 -2.9336 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2691 2.4974 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5274 2.2043 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8278 -0.1593 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2770 -1.1192 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6407 2.6987 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1879 3.7682 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1844 0.1706 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8193 0.5743 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9661 1.6706 -0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3124 -1.8691 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7750 3.9405 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0789 4.1573 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8504 5.1179 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1438 2.3535 -2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4269 2.8441 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4586 4.0592 -2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2164 3.8009 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2168 4.6983 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6519 3.1137 -2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0618 -3.1346 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6126 -2.4541 2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2135 -3.1017 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6873 -0.1406 3.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0522 0.5021 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1857 -1.0667 3.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7037 -0.5057 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8546 -1.9115 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8897 -2.0710 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3074 2.2995 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9980 2.7544 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4723 3.8042 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5219 1.1140 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0739 -1.5667 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 1.0660 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4190 2.4148 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1135 -2.9038 -2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8038 0.2858 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7372 0.4872 -0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1139 -4.1610 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3219 -3.7963 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 75 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
3 28 1 0 0 0 0
4 27 1 0 0 0 0
4 32 1 0 0 0 0
4 74 1 0 0 0 0
5 27 2 0 0 0 0
5 34 1 0 0 0 0
6 30 1 0 0 0 0
6 35 1 0 0 0 0
6 77 1 0 0 0 0
7 33 1 0 0 0 0
7 35 2 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 2 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 18 2 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 2 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
19 27 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 29 2 0 0 0 0
26 31 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 30 1 0 0 0 0
29 72 1 0 0 0 0
30 33 2 0 0 0 0
31 36 2 0 0 0 0
31 73 1 0 0 0 0
32 34 2 0 0 0 0
32 38 1 0 0 0 0
33 36 1 0 0 0 0
34 39 1 0 0 0 0
35 37 1 0 0 0 0
36 76 1 0 0 0 0
37 38 2 0 0 0 0
37 40 1 0 0 0 0
38 78 1 0 0 0 0
39 40 2 0 0 0 0
39 79 1 0 0 0 0
40 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol
4.2 InChl
InChI=1S/C33H40N6O/c1-32(2,3)23-16-21(17-24(29(23)40)33(4,5)6)31-35-25-10-8-20(18-27(25)36-31)30-34-26-11-9-22(19-28(26)37-30)39-14-12-38(7)13-15-39/h8-11,16-19,40H,12-15H2,1-7H3,(H,34,37)(H,35,36)
4.3 InChlKey
LXRWWFIBSFWADZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)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
