3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 0 0 0 0 0 0999 V2000
-2.4781 2.3828 1.7534 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4574 -2.7785 0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6590 0.8724 0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1746 -2.1596 0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2963 2.0707 0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8050 0.1376 0.9738 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6651 2.0304 0.1881 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3558 -1.7290 -0.4628 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0415 1.9113 -1.5240 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9339 -0.7721 1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8855 -0.2378 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7146 1.5008 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9342 -1.4652 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4054 0.9614 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6762 -1.7915 1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4359 -1.4850 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2057 -2.4297 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5417 0.9336 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6097 3.2559 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5664 -1.4941 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2720 -1.4720 2.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6372 2.3629 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1110 -0.3074 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5832 2.0498 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1918 -2.7180 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4712 -2.3503 -1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4807 -2.8004 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4442 1.2198 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8132 -2.4863 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9699 2.5820 1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8092 1.2421 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0637 0.7350 -1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9767 1.4539 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9569 -2.4757 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1782 1.1068 -2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2418 1.8674 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2735 -2.1616 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5045 2.4376 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5689 -1.5326 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4665 -0.2235 2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0239 -2.4095 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9724 1.8499 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 4.1420 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3554 3.6392 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0304 -2.4432 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1585 -0.3909 2.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0113 -1.8492 3.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6820 -1.9314 2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9906 -0.3466 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4357 -3.2367 -1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8323 -2.5572 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3057 -2.0491 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5133 -3.7968 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 -1.5250 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0192 -3.2170 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8182 3.6634 1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4128 2.0809 2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0327 2.4259 1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6206 2.1690 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0346 0.4472 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7165 2.2127 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1624 0.5444 0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7048 0.0804 -2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7670 -1.7383 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0454 -3.4637 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5236 0.7530 -3.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0643 2.7969 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5293 1.0859 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1756 -1.8952 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1224 -1.4230 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4114 -3.1569 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2756 2.5841 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3746 3.3745 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8304 1.6433 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 17 1 0 0 0 0
2 27 1 0 0 0 0
3 28 1 0 0 0 0
3 31 1 0 0 0 0
4 34 1 0 0 0 0
4 37 1 0 0 0 0
5 36 1 0 0 0 0
5 38 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 12 2 0 0 0 0
7 14 1 0 0 0 0
8 13 2 0 0 0 0
8 26 1 0 0 0 0
9 22 2 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
13 15 1 0 0 0 0
14 18 2 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
17 25 1 0 0 0 0
18 23 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 23 2 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
23 49 1 0 0 0 0
24 28 2 0 0 0 0
24 30 1 0 0 0 0
25 26 2 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 32 1 0 0 0 0
29 34 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 33 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 35 2 0 0 0 0
32 63 1 0 0 0 0
33 36 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl]-2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfanyl]benzimidazole
4.2 InChl
InChI=1S/C29H36N4O4S/c1-21-24(30-13-11-27(21)36-17-7-15-34-3)19-33-26-10-6-5-9-23(26)32-29(33)38-20-25-22(2)28(12-14-31-25)37-18-8-16-35-4/h5-6,9-14H,7-8,15-20H2,1-4H3
4.3 InChlKey
YULGRACUPORTPS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CN=C1CN2C3=CC=CC=C3N=C2SCC4=NC=CC(=C4C)OCCCOC)OCCCOC
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
