3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 90 0 1 0 0 0 0 0999 V2000
1.3474 -1.1772 -1.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2684 -0.0301 0.6148 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0950 3.0745 -2.5364 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6467 -0.9518 2.6016 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8828 -0.5162 0.3503 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0420 -2.0271 -1.2719 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9625 1.5379 -1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3218 0.1947 -0.8900 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9994 1.7655 -2.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3802 1.6335 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7397 3.0570 -3.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0653 2.9306 -1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9295 0.0745 -1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5820 0.7446 1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8877 -1.0297 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8339 0.1490 2.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7058 -2.0410 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7867 1.8806 1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2669 0.7063 3.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0139 -1.2031 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2302 2.4220 2.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4647 1.8469 3.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0744 -1.8281 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1264 -3.2295 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8133 -0.3297 -1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6007 -2.1018 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8636 -2.8036 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9155 -4.2052 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7862 -1.2544 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1994 -0.3554 -1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9869 -2.1274 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2841 -3.9922 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2198 -1.2814 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2220 -0.7861 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2905 0.4153 1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2955 -1.7319 -0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9020 1.7294 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3411 -0.2990 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5521 -2.2327 -1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5838 -0.8082 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6896 -1.7578 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5836 2.1780 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8614 2.4959 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2245 3.3934 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5026 3.7112 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1841 4.1599 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3816 2.3616 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9391 -0.6209 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9895 1.8562 -3.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4857 0.9178 -3.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9823 0.7839 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3657 1.5987 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8055 3.1495 -4.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1754 3.9262 -2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5614 3.7932 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0953 2.9308 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0044 0.0817 -2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3111 0.9214 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5459 3.9565 -2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 2.3439 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4429 0.2667 4.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 3.3065 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0178 2.2902 4.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5428 -0.9102 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0608 -3.4099 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4017 0.3614 -2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0180 -2.7829 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9295 -2.6384 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4643 -5.1305 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8098 0.3245 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4291 -2.8334 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8986 -4.7519 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9938 0.6010 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4263 -0.0814 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2681 0.4395 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6448 -2.9706 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4841 -0.4571 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6694 -2.1347 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8255 1.5913 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8956 2.1724 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1977 3.7420 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 4.3092 -1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9047 5.1062 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 20 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 59 1 0 0 0 0
4 15 2 0 0 0 0
4 16 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 33 2 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 47 1 0 0 0 0
8 13 1 0 0 0 0
8 48 1 0 0 0 0
9 11 1 0 0 0 0
9 49 1 0 0 0 0
9 50 1 0 0 0 0
10 12 1 0 0 0 0
10 51 1 0 0 0 0
10 52 1 0 0 0 0
11 53 1 0 0 0 0
11 54 1 0 0 0 0
12 55 1 0 0 0 0
12 56 1 0 0 0 0
13 57 1 0 0 0 0
13 58 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 17 1 0 0 0 0
16 19 2 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 21 1 0 0 0 0
18 60 1 0 0 0 0
19 22 1 0 0 0 0
19 61 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 22 2 0 0 0 0
21 62 1 0 0 0 0
22 63 1 0 0 0 0
23 27 1 0 0 0 0
23 64 1 0 0 0 0
24 28 2 0 0 0 0
24 65 1 0 0 0 0
25 30 1 0 0 0 0
25 66 1 0 0 0 0
26 31 2 0 0 0 0
26 67 1 0 0 0 0
27 32 2 0 0 0 0
27 68 1 0 0 0 0
28 32 1 0 0 0 0
28 69 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
29 33 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
34 36 1 0 0 0 0
34 38 2 0 0 0 0
35 37 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
36 39 2 0 0 0 0
37 42 2 0 0 0 0
37 43 1 0 0 0 0
38 40 1 0 0 0 0
38 75 1 0 0 0 0
39 41 1 0 0 0 0
39 76 1 0 0 0 0
40 41 2 0 0 0 0
40 77 1 0 0 0 0
41 78 1 0 0 0 0
42 44 1 0 0 0 0
42 79 1 0 0 0 0
43 45 2 0 0 0 0
43 80 1 0 0 0 0
44 46 2 0 0 0 0
44 81 1 0 0 0 0
45 46 1 0 0 0 0
45 82 1 0 0 0 0
46 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole
4.2 InChl
InChI=1S/C40H37N5O/c1-3-11-29(12-4-1)27-44-36-17-9-7-15-34(36)42-39(44)32-19-21-33(22-20-32)46-28-38(30-23-25-41-26-24-30)45-37-18-10-8-16-35(37)43-40(45)31-13-5-2-6-14-31/h1-22,30,38,41H,23-28H2
4.3 InChlKey
LTZKEDSUXKTTTC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCC1C(COC2=CC=C(C=C2)C3=NC4=CC=CC=C4N3CC5=CC=CC=C5)N6C7=CC=CC=C7N=C6C8=CC=CC=C8
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
