3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 0 0 0 0 0 0999 V2000
-4.6792 0.3135 -0.5998 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5477 -0.4146 1.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7526 -2.6548 -0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7155 -0.6300 0.1491 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5333 0.1555 -0.7577 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7248 1.3776 0.9134 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1575 -0.3431 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5441 -0.4963 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7964 0.3016 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8619 -1.2552 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1097 -0.4744 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4656 0.4165 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5491 1.0046 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5865 -0.8373 -1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0198 1.7569 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0256 -0.2560 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3559 -2.0848 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8459 1.1738 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0300 0.7257 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8175 2.7412 1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6257 2.1579 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1227 2.9288 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8510 -0.5016 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5607 1.3338 -1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0311 1.7640 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4415 -3.8226 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7544 -4.3809 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3718 -1.3662 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7458 0.4945 1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1088 -1.0225 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3294 0.3490 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0074 1.3373 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6781 -2.2876 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3728 -1.2970 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7865 0.0332 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9318 -1.4811 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0664 -0.3729 -2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5723 -1.0983 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4000 -1.8357 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3405 -2.8116 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2396 0.5788 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4359 3.3452 2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6427 2.3255 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7530 3.6862 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6286 -1.3491 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6981 -0.8435 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9231 -0.2860 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5149 0.6052 -2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9443 2.1856 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5961 1.6746 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9225 1.3504 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2248 2.4936 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9806 2.3126 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4808 -3.5728 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 -4.5708 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2600 -5.2830 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7097 -4.6243 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7445 -3.6399 2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 16 2 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 12 2 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 20 2 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C21H31N3O3/c1-5-26-15-14-24-18-9-7-6-8-17(18)22-19(24)16-10-12-23(13-11-16)20(25)27-21(2,3)4/h6-9,16H,5,10-15H2,1-4H3
4.3 InChlKey
WLBGIVZZFISEJL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOCCN1C2=CC=CC=C2N=C1C3CCN(CC3)C(=O)OC(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
