3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-3.8139 -2.6426 -0.4732 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0359 3.3634 0.0003 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7895 -3.8080 2.0653 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3113 -3.3912 2.4400 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0941 -1.7538 2.2222 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7138 -0.1156 -0.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5790 1.7331 -0.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9636 3.9509 -0.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4351 2.4398 0.3716 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2009 3.6309 1.0065 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3592 -1.3052 0.5592 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4841 -2.1725 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5284 1.7047 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1090 2.1045 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8858 0.9399 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6181 2.4693 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4776 0.8593 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4773 -2.9633 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6267 -2.0292 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3217 2.2435 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6537 0.4743 -0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8880 3.5807 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9543 0.0160 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6946 -2.1750 -1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9177 1.9935 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0676 0.7605 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3193 -3.7568 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2331 -2.9771 1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8980 -2.9685 -2.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1089 -3.7593 -1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1549 -1.2933 -1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6454 2.7409 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9463 2.1062 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8517 -1.0025 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 -0.0562 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2553 -2.2748 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4188 -2.9566 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2291 -1.3783 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8030 -0.0996 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2439 4.3432 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4810 -1.5806 -2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7889 2.5644 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0730 0.3904 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1046 -4.3860 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0638 -2.9733 -3.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7282 -4.3782 -2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4893 -1.3821 -2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1807 -1.4103 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0499 2.6612 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3010 2.7040 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5432 1.1926 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 28 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 32 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
10 22 2 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 34 1 0 0 0 0
12 18 1 0 0 0 0
12 24 2 0 0 0 0
13 16 2 0 0 0 0
13 21 1 0 0 0 0
14 17 2 0 0 0 0
15 17 1 0 0 0 0
15 20 2 0 0 0 0
16 25 1 0 0 0 0
17 35 1 0 0 0 0
18 27 2 0 0 0 0
18 28 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 32 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 31 1 0 0 0 0
24 29 1 0 0 0 0
24 41 1 0 0 0 0
25 26 2 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 30 1 0 0 0 0
27 44 1 0 0 0 0
29 30 2 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
33 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
4.2 InChl
InChI=1S/C23H18ClF3N2O3S/c1-13(15-5-3-4-6-16(15)23(25,26)27)32-19-10-20(33-21(19)22(30)31-2)29-12-28-17-8-7-14(11-24)9-18(17)29/h3-10,12-13H,11H2,1-2H3/t13-/m1/s1
4.3 InChlKey
BXRDGJYSXNXZCP-CYBMUJFWSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)N3C=NC4=C3C=C(C=C4)CCl)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)CCl)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
