3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 0 0 0 0 0 0999 V2000
5.3151 0.8625 0.3769 Si 0 0 0 0 0 0 0 0 0 0 0 0
4.3796 -0.2705 -0.4299 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4597 1.2002 -0.2888 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3425 2.9404 0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1146 -1.7754 0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 -2.6656 0.2252 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2332 -4.1218 0.1291 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9619 -0.2236 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3959 -1.6802 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3485 -0.9474 -1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5368 -0.8650 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8282 -1.0303 -1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0175 -0.9488 1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0381 0.9793 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4963 0.3646 2.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5216 2.5671 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9487 1.3863 -1.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7553 -0.3853 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8742 2.0363 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9797 -0.7119 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8566 -2.9199 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2394 -1.2936 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7747 0.6670 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3732 -0.4658 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9143 1.4759 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1914 0.9217 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3519 1.7973 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6699 1.9651 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7735 1.1415 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5983 0.8119 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7810 -2.7015 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7719 -1.9573 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6308 -0.4360 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9018 -0.2983 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9765 -1.8669 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4174 -0.0230 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4357 -1.6151 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7568 -1.4771 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6219 0.0653 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6530 -0.7145 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3449 0.8698 2.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6091 0.6363 2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3440 2.8796 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5630 2.5664 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1583 3.3145 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9480 1.4411 -2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3690 0.6634 -2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4831 2.3705 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7561 -0.3316 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2069 -1.1743 -0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8826 -0.7083 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8782 2.1105 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0103 1.7883 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4318 3.0372 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7958 1.1199 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3556 -0.9166 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7749 -4.9781 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2339 -4.2664 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7845 2.5552 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5185 2.8849 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9385 2.2210 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7153 1.6969 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9221 0.2091 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5094 0.8625 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 27 2 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 21 2 0 0 0 0
6 22 1 0 0 0 0
7 21 1 0 0 0 0
7 57 1 0 0 0 0
7 58 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 55 1 0 0 0 0
24 26 2 0 0 0 0
24 56 1 0 0 0 0
25 26 1 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-amino-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]benzimidazole-5-carboxylate
4.2 InChl
InChI=1S/C22H35N3O3Si/c1-7-27-20(26)15-8-13-19-18(14-15)24-21(23)25(19)16-9-11-17(12-10-16)28-29(5,6)22(2,3)4/h8,13-14,16-17H,7,9-12H2,1-6H3,(H2,23,24)
4.3 InChlKey
VBSBJMSDOHBNMB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC2=C(C=C1)N(C(=N2)N)C3CCC(CC3)O[Si](C)(C)C(C)(C)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
