3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 0 0 0 0 0 0999 V2000
0.1632 4.6534 -0.4452 F 0 0 0 0 0 0 0 0 0 0 0 0
8.2678 1.5113 -0.2725 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5525 -2.3912 0.3812 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0196 -1.7262 0.8237 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7509 -0.1400 0.7080 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8975 -1.8783 -0.6694 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3348 -2.9456 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5615 -2.7285 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3852 -3.3908 1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 -1.8486 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8468 -2.4869 1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7561 -1.5711 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5697 -1.5717 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1899 -1.3033 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8252 -0.7476 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9083 0.0522 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2369 0.7433 1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9773 -1.0459 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8713 1.0615 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3269 1.7901 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7916 0.6015 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9928 -1.3533 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0646 -1.1603 -1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9466 0.9316 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0435 -0.1586 -1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9535 1.3635 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1545 -0.5914 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8591 3.0001 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9671 1.5315 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1350 0.7669 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0151 3.9704 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1233 2.5018 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6472 3.7213 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4407 0.8389 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0784 -3.7389 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2030 -2.2850 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2417 -3.7058 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0534 -4.4174 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9085 -3.4135 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 -1.8384 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3773 -0.8186 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5134 -2.9248 2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5611 -1.4944 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 -1.9766 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4999 -0.5423 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5801 -1.2013 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8329 -2.5989 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0177 -1.1556 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0884 1.2132 2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7365 0.1584 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8152 1.9027 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8760 1.0765 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0163 -2.4102 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1490 -2.0036 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7235 1.6922 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8917 -0.2324 -2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9318 2.4214 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0368 -1.1175 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9175 3.2186 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5333 0.6031 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4221 4.9213 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9426 2.3096 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7566 0.0600 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2450 1.5810 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3140 0.4538 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 30 1 0 0 0 0
2 34 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 46 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 14 2 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 15 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 23 2 0 0 0 0
19 24 1 0 0 0 0
19 51 1 0 0 0 0
20 28 2 0 0 0 0
20 29 1 0 0 0 0
21 26 1 0 0 0 0
21 52 1 0 0 0 0
22 27 2 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
24 25 2 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 30 2 0 0 0 0
26 57 1 0 0 0 0
27 30 1 0 0 0 0
27 58 1 0 0 0 0
28 31 1 0 0 0 0
28 59 1 0 0 0 0
29 32 2 0 0 0 0
29 60 1 0 0 0 0
31 33 2 0 0 0 0
31 61 1 0 0 0 0
32 33 1 0 0 0 0
32 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine
4.2 InChl
InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
4.3 InChlKey
GXDALQBWZGODGZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F
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
