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
1.2963 1.4254 0.7159 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3102 -0.4685 -0.1261 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 2.4773 -2.9526 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 -2.4211 0.9087 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9741 0.5305 -0.5016 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0991 2.1944 0.9668 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2193 1.3060 -1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4092 1.0262 -0.3985 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6065 0.6560 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3612 2.8141 -1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4607 1.0264 -2.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2641 3.0988 -3.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 1.6840 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7163 -1.3925 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7917 -1.1310 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8777 -2.6032 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4840 -0.4669 2.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0712 -1.2765 -2.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3717 -3.7784 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0699 1.4179 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5740 -2.4563 -2.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7205 -3.6861 -2.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7655 0.0261 3.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8702 -0.3191 2.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8263 0.6125 1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7046 2.2148 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4333 0.6668 4.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5381 0.3216 3.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8521 1.4010 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2174 0.6040 1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0957 2.2064 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8196 0.8146 4.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2908 1.3929 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3124 0.7930 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4009 -0.4820 -1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3644 1.8351 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9667 -1.7209 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4473 0.2255 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6145 2.3546 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6832 0.7547 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7676 1.8002 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6446 -2.1574 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8877 -2.4301 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2434 -3.3032 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4867 -3.5757 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1644 -4.0123 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 0.8915 -2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9254 1.4432 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5351 -0.4358 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1222 0.9888 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7709 3.3048 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3922 3.2762 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4630 0.6027 -2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0392 0.5821 -3.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7874 2.7501 -4.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3962 4.1819 -3.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4884 1.3254 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1226 2.7715 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.6794 -3.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 -0.3372 -2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4798 -4.7385 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0623 -2.4144 -3.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 -4.5855 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6844 -0.0808 3.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4460 -0.7045 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3365 -0.0111 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1569 2.8774 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8739 1.0510 5.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6176 0.4353 3.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7927 -0.0275 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5766 2.8374 -1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3396 1.3133 4.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1308 -0.7584 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5629 -0.0222 -1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3908 -0.5875 -1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6906 3.1669 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5951 0.3433 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7426 2.1904 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 -1.6157 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9242 -2.1156 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2137 -3.6423 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2042 -4.1293 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8521 -4.9044 1.2913 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-[(2S)-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/t38-/m1/s1
4.3 InChlKey
LTZKEDSUXKTTTC-KXQOOQHDSA-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
C1CNCCC1[C@@H](COC2=CC=C(C=C2)C3=NC4=CC=CC=C4N3CC5=CC=CC=C5)N6C7=CC=CC=C7N=C6C8=CC=CC=C8
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
