3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
2.5799 -2.9726 0.9263 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4872 2.8583 -3.6175 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5649 3.0443 -3.0041 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5759 1.1168 -2.9037 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2628 0.8281 0.7449 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1161 -0.2884 2.2642 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0454 -2.5625 2.6153 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0108 0.3056 0.3444 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9209 1.1219 2.3552 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4172 -2.9193 -0.6282 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5877 -4.6788 -1.5416 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3082 1.7235 0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1781 -0.5235 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7547 1.9521 2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6237 -0.2958 2.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5870 0.0886 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8300 -1.2033 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3430 1.3382 3.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5023 -1.2763 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8526 -2.4993 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4664 -2.3060 -1.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4599 -3.6154 -1.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7942 -3.5241 -1.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4188 -2.1715 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5268 -4.2269 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6521 -0.8158 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0414 1.7173 -0.3586 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7993 -0.4296 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3990 -1.5048 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 2.4092 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9285 2.7532 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1955 2.7093 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2675 2.7036 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2974 3.3919 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5582 -1.5360 2.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3822 2.4482 -2.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0415 3.3423 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7409 3.6864 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2868 -0.1892 3.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0862 2.0801 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4122 2.3268 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9391 -1.5878 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0147 -0.3089 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0096 3.0122 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9196 1.7387 2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8443 -0.6538 2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5218 -0.8981 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9052 0.8903 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4329 0.1398 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2404 0.7510 3.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6069 2.3893 3.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5630 1.0643 4.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0353 -0.4213 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4996 -2.2336 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2974 -4.3753 -2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4295 -4.8155 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0479 -0.1475 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0797 1.1266 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2996 3.2738 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0729 3.4269 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1415 2.1754 -0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8624 2.4608 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9242 3.6692 -1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3026 3.5750 2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6932 4.1878 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5926 0.8598 3.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0982 -0.7818 2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0635 -0.5234 4.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 29 1 0 0 0 0
2 36 1 0 0 0 0
3 36 1 0 0 0 0
4 36 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 35 1 0 0 0 0
6 39 1 0 0 0 0
7 35 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
10 20 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 22 1 0 0 0 0
11 25 2 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
19 53 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
23 55 1 0 0 0 0
24 26 2 0 0 0 0
25 56 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
27 30 1 0 0 0 0
27 32 1 0 0 0 0
27 58 1 0 0 0 0
28 29 2 0 0 0 0
29 35 1 0 0 0 0
30 31 1 0 0 0 0
30 33 2 0 0 0 0
31 34 2 0 0 0 0
31 36 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
33 37 1 0 0 0 0
33 62 1 0 0 0 0
34 38 1 0 0 0 0
34 63 1 0 0 0 0
37 38 2 0 0 0 0
37 64 1 0 0 0 0
38 65 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
4.2 InChl
InChI=1S/C28H29F3N4O3S/c1-18(20-6-4-5-7-21(20)28(29,30)31)38-24-15-25(39-26(24)27(36)37-3)35-17-32-22-9-8-19(14-23(22)35)16-34-12-10-33(2)11-13-34/h4-9,14-15,17-18H,10-13,16H2,1-3H3/t18-/m1/s1
4.3 InChlKey
SJGBGTBNLJYMII-GOSISDBHSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)N3C=NC4=C3C=C(C=C4)CN5CCN(CC5)C)C(=O)OC
4.5 lsomeric SMILES
C[C@H](C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)N3C=NC4=C3C=C(C=C4)CN5CCN(CC5)C)C(=O)OC
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
