3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
0.9307 3.3821 -0.0077 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6773 -3.8304 2.0946 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4124 -3.3516 2.4576 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0408 -1.7564 2.2400 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7075 -0.0477 -0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4903 -2.4406 -0.7767 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5171 1.8528 -0.4830 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8381 4.0521 -0.4523 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5109 2.3892 0.3791 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3074 3.5314 1.0177 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3907 -1.2441 0.5634 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5843 1.6212 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5370 -2.1398 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1766 2.0915 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8498 0.9838 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6937 2.3557 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4455 0.8635 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5560 -2.9570 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6771 0.3851 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6807 -1.9294 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2474 2.2990 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9938 3.5189 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9650 -0.1115 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7410 -2.1420 -1.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9801 1.8416 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0974 0.6022 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2213 -3.7766 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3192 -2.9718 1.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9638 -2.9615 -2.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1309 -1.4289 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0173 -3.7788 -1.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5553 2.8337 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8721 2.2643 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8790 -0.9523 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0811 -0.0670 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8120 -0.1652 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3120 -2.1603 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5022 -2.8601 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2670 -1.2587 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3700 4.3014 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5077 -1.5270 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8660 2.3887 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0930 0.2042 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9917 -4.4209 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 -2.9656 -3.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1855 -1.7017 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6786 -1.3948 -2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6227 -4.4165 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5894 -3.2752 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9552 2.8181 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2133 2.8756 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4948 1.3681 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 30 1 0 0 0 0
6 49 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 12 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 13 1 0 0 0 0
11 20 1 0 0 0 0
11 34 1 0 0 0 0
12 16 2 0 0 0 0
12 19 1 0 0 0 0
13 18 1 0 0 0 0
13 24 2 0 0 0 0
14 17 2 0 0 0 0
15 17 1 0 0 0 0
15 21 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 23 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 32 1 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 30 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 31 1 0 0 0 0
27 44 1 0 0 0 0
29 31 2 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-[6-(hydroxymethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
4.2 InChl
InChI=1S/C23H19F3N2O4S/c1-13(15-5-3-4-6-16(15)23(24,25)26)32-19-10-20(33-21(19)22(30)31-2)28-12-27-17-8-7-14(11-29)9-18(17)28/h3-10,12-13,29H,11H2,1-2H3/t13-/m1/s1
4.3 InChlKey
OWGOKWWPGFCCLE-CYBMUJFWSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)N3C=NC4=C3C=C(C=C4)CO)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)CO)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
