3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
2.6292 -0.1632 3.0846 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0180 0.4314 0.3739 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3448 0.1656 -1.7940 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8613 0.9937 -0.2078 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2708 0.2938 0.2741 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8735 -0.2385 -1.1709 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1269 0.8997 0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0987 0.1319 1.2318 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5021 0.4762 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 0.6881 1.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7679 1.1869 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5707 1.3937 1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4739 0.5520 2.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8928 1.4763 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8921 -0.7006 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0971 0.5022 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8892 1.1176 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4964 -2.0889 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6757 2.7888 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3129 -0.0639 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7284 2.1147 -1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5202 3.7683 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5289 3.4394 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0758 -2.9244 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5352 -2.5925 -1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9136 0.8639 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1566 -1.4820 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1707 -0.0668 1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6942 -4.2638 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1534 -3.9318 -1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7329 -4.7675 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0759 1.9756 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8839 -0.9420 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6773 -0.6063 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2991 0.6994 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1151 1.0876 2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5241 -0.3847 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0499 0.8217 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5939 2.2661 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4122 1.1785 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4254 2.4805 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6852 0.2926 3.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6792 1.6206 2.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9056 3.0691 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8292 0.1271 3.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5149 1.8693 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3892 4.8051 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1696 4.2228 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8263 -2.5465 1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0789 -1.9566 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7689 1.9152 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5065 0.7358 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9918 0.6875 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7910 -1.5371 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4694 -2.0690 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1247 -1.9973 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2436 0.9422 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7168 -0.6944 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1833 -0.4348 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1452 -4.9144 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4059 -4.3244 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4358 -5.8103 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 45 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 16 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 15 2 0 0 0 0
6 17 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 32 1 0 0 0 0
8 13 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
17 21 2 0 0 0 0
18 24 2 0 0 0 0
18 25 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 23 2 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 29 1 0 0 0 0
24 49 1 0 0 0 0
25 30 2 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 31 2 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[2-hydroxy-1-(2-phenylbenzimidazol-1-yl)ethyl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C25H31N3O3/c1-25(2,3)31-24(30)27-15-13-18(14-16-27)22(17-29)28-21-12-8-7-11-20(21)26-23(28)19-9-5-4-6-10-19/h4-12,18,22,29H,13-17H2,1-3H3
4.3 InChlKey
APLUSNCKVSWRLA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C(CO)N2C3=CC=CC=C3N=C2C4=CC=CC=C4
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
