3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 78 0 0 0 0 0 0 0999 V2000
9.0309 3.1934 -1.4967 F 0 0 0 0 0 0 0 0 0 0 0 0
-10.4967 1.6183 -0.4679 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3499 0.3465 3.7340 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0177 2.0819 0.0835 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6396 -0.4967 -0.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0664 0.6680 1.9020 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0745 -0.6583 0.4416 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5550 -2.2086 -0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6630 -0.0077 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3687 -0.0816 2.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3677 -0.2015 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 0.8916 2.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2880 0.7800 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7473 -0.9834 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7862 -1.7462 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1586 0.4091 2.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6323 0.6050 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8154 -2.7005 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1540 -1.9705 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3300 0.1760 1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0568 1.4893 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2149 -3.9591 -0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5337 -3.2286 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5830 -4.2067 -0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1307 1.2481 1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6421 -1.1178 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3739 1.9413 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1323 1.8549 -1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2437 1.0266 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7553 -1.3394 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5559 -0.2673 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7664 2.7590 -1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5247 2.6728 -2.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8417 3.1247 -2.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6469 -1.3654 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6294 3.3714 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9733 -0.9790 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6314 0.1628 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5483 -1.7615 -1.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8644 0.5220 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7814 -1.4025 -2.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4394 -0.2606 -1.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9937 1.0142 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0650 -1.1038 2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 0.1379 2.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5673 -0.0635 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9969 -1.2272 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0261 0.7774 3.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5788 1.9280 2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5965 1.8122 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6270 0.5988 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4881 0.3664 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9280 1.1411 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8959 -1.2160 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4839 -4.7255 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5892 -3.4487 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9089 -5.1751 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8365 2.2299 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0230 -1.9598 1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1054 1.6651 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1025 1.5180 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9803 -2.3516 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8052 2.9569 -3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1476 3.7612 -3.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7067 -1.3045 0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3929 -2.3997 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3547 4.0899 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6827 3.4362 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6481 3.6643 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1922 0.7803 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0461 -2.6526 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2290 -2.0115 -3.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3994 0.0193 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 40 1 0 0 0 0
3 16 2 0 0 0 0
4 29 1 0 0 0 0
4 36 1 0 0 0 0
5 31 1 0 0 0 0
5 35 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 14 2 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 43 1 0 0 0 0
10 12 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 13 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
19 54 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
23 24 2 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
25 29 1 0 0 0 0
25 58 1 0 0 0 0
26 30 2 0 0 0 0
26 59 1 0 0 0 0
27 32 1 0 0 0 0
27 60 1 0 0 0 0
28 33 2 0 0 0 0
28 61 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 62 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
35 37 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 70 1 0 0 0 0
39 41 2 0 0 0 0
39 71 1 0 0 0 0
40 42 2 0 0 0 0
41 42 1 0 0 0 0
41 72 1 0 0 0 0
42 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone
4.2 InChl
InChI=1S/C34H31F2N3O3/c1-41-32-20-26(12-13-31(32)42-22-24-7-5-9-28(36)19-24)34(40)38-16-14-25(15-17-38)33-37-29-10-2-3-11-30(29)39(33)21-23-6-4-8-27(35)18-23/h2-13,18-20,25H,14-17,21-22H2,1H3
4.3 InChlKey
HDKZBBHJFURFLF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C(=O)N2CCC(CC2)C3=NC4=CC=CC=C4N3CC5=CC(=CC=C5)F)OCC6=CC(=CC=C6)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
