3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-4.0821 -4.6258 0.9793 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.6033 -0.4905 -2.3763 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4304 -2.4153 -0.4717 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8568 3.6774 0.7284 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1201 3.2995 -1.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2376 2.3559 0.5788 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2448 -0.0077 0.2157 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2074 -0.1845 -0.5306 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3478 -2.0236 -0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0694 2.5101 0.7671 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9008 0.2088 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3629 -1.0646 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1877 -0.0473 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7569 1.2172 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1330 1.3736 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9785 -1.2031 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4621 -1.3557 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2602 0.9974 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9309 2.4190 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1162 -1.2040 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2532 -1.4390 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8636 -1.9890 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1375 -2.4589 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7480 -3.0087 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8849 -3.2437 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1563 3.3582 1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9439 2.6938 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9980 1.7753 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9577 0.8752 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5854 2.3507 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4460 -1.7932 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6208 0.5743 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2614 1.6714 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0228 1.5423 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2369 0.5164 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0055 -1.8117 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2856 1.8049 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0245 -2.6417 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5404 -3.6065 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1199 2.7385 2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6477 4.2929 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0134 3.3828 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4307 1.7903 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7825 2.1123 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5291 0.4606 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1839 0.5384 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
4 10 1 0 0 0 0
4 26 1 0 0 0 0
5 19 2 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 17 2 0 0 0 0
10 19 1 0 0 0 0
10 37 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 30 1 0 0 0 0
17 31 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
26 27 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 29 2 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(4-bromo-2-chloroanilino)-N-(2-ethenoxyethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide
4.2 InChl
InChI=1S/C19H17BrClFN4O3/c1-3-28-6-7-29-25-19(27)12-9-15-18(23-10-26(15)2)16(22)17(12)24-14-5-4-11(20)8-13(14)21/h3-5,8-10,24H,1,6-7H2,2H3,(H,25,27)
4.3 InChlKey
GNDKPEUWKWSUMP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)NOCCOC=C
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
