3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-0.5783 3.3295 0.3011 S 0 0 0 0 0 0 0 0 0 0 0 0
5.1874 -1.1264 -2.7224 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0928 -1.5969 -2.4132 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8509 0.3724 -1.8881 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2179 0.6702 0.5350 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8547 -2.8577 0.9773 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3478 -2.1989 -0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8645 4.8816 1.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4776 1.6255 -0.4132 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4786 2.1618 -1.2183 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3165 3.1395 1.1794 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2644 0.5222 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1471 1.7687 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5082 0.8818 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0027 -0.7215 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0789 1.3678 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1757 0.8105 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2475 2.5774 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5654 -0.0418 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0664 -1.6285 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0018 2.7291 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3259 -1.2968 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1695 -0.7442 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5265 -1.3300 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4654 -1.4279 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8309 -1.7739 1.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7212 -1.9750 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0279 3.6450 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1559 -0.9565 -1.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0866 -2.3212 2.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0317 -2.4218 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4190 -3.8945 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1671 -2.1697 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0448 -0.9887 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3350 -0.2296 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8840 3.5503 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5452 0.2134 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8184 -0.9582 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4498 -1.2037 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1052 -1.6986 2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4725 -2.0628 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3288 -2.6682 3.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0094 -2.8477 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4519 -3.6399 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3037 -4.8110 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1591 -4.0729 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9277 -2.9493 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6688 -1.2011 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5713 -2.3711 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0747 3.7589 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5459 2.1557 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 29 1 0 0 0 0
5 16 1 0 0 0 0
5 23 1 0 0 0 0
6 20 1 0 0 0 0
6 32 1 0 0 0 0
7 22 1 0 0 0 0
7 33 1 0 0 0 0
8 28 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
10 14 1 0 0 0 0
10 18 2 0 0 0 0
11 28 1 0 0 0 0
11 50 1 0 0 0 0
11 51 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 17 2 0 0 0 0
14 19 2 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
21 28 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 40 1 0 0 0 0
27 31 1 0 0 0 0
27 41 1 0 0 0 0
30 31 2 0 0 0 0
30 42 1 0 0 0 0
31 43 1 0 0 0 0
32 44 1 0 0 0 0
32 45 1 0 0 0 0
32 46 1 0 0 0 0
33 47 1 0 0 0 0
33 48 1 0 0 0 0
33 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carboxamide
4.2 InChl
InChI=1S/C22H18F3N3O4S/c1-30-16-7-14-15(8-17(16)31-2)28(11-27-14)19-9-18(20(33-19)21(26)29)32-10-12-5-3-4-6-13(12)22(23,24)25/h3-9,11H,10H2,1-2H3,(H2,26,29)
4.3 InChlKey
JSKUWFIZUALZLX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C(=O)N)OCC4=CC=CC=C4C(F)(F)F)OC
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
