3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
-3.8153 2.4348 -1.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2314 -0.2476 -0.3609 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9586 -0.5415 -0.8963 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4124 0.3482 -0.0543 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0446 1.8604 -0.4844 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1030 -0.7908 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1276 -0.2974 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7909 -0.1305 0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0898 -1.0743 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0306 0.1045 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6669 -0.9837 -1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1869 0.4942 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4964 -0.4829 -1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4700 -0.4123 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1187 -1.4636 -1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3518 -0.9874 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6352 -0.2070 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6396 1.6488 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6336 0.7278 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2553 -0.0201 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9264 -1.4324 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9615 0.4899 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2143 -0.4799 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1081 1.3382 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2688 -1.6974 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2751 -0.7468 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0406 0.4341 1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3826 -1.9376 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9344 2.2523 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9007 1.8001 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0842 -1.7804 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2586 -1.2915 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2011 0.5377 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8353 -1.1084 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1477 -2.1070 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7357 -1.1028 -2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7448 0.1372 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0057 1.1351 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6102 -0.0477 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1274 -1.7522 -2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5966 0.5314 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0981 1.5353 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4357 0.4709 -1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1259 -1.1413 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0636 0.2956 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5207 -1.3788 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1587 -2.4777 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4900 -1.5236 -2.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7135 -1.0526 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4056 -2.0003 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5462 2.6912 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1687 -2.1750 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7330 1.2210 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3735 1.7133 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5438 -2.6509 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3092 -0.9825 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7982 0.0993 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5851 -2.4909 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2301 -2.1232 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4921 -2.3429 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8279 3.3157 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5444 2.5119 1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 7 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
5 51 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 31 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 32 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 20 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 52 1 0 0 0 0
22 26 1 0 0 0 0
22 53 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 29 1 0 0 0 0
24 54 1 0 0 0 0
25 26 2 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 30 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 30 2 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
4.2 InChl
InChI=1S/C25H32N4O/c1-19-6-2-3-7-20(19)18-27-14-10-21(11-15-27)28-16-12-22(13-17-28)29-24-9-5-4-8-23(24)26-25(29)30/h2-9,21-22H,10-18H2,1H3,(H,26,30)
4.3 InChlKey
CWPKTBMRVATCBL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1CN2CCC(CC2)N3CCC(CC3)N4C5=CC=CC=C5NC4=O
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
